Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-86858.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 86860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=acetone) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=19,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=19,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73125 -1.74558 2.57182 F -3.56262 -1.03448 1.76601 F -7.00761 -1.07343 -1.39482 O -0.8603 0.24281 -1.27972 N -2.08362 2.02844 0.70254 N 1.53652 -1.04196 0.24496 N -1.77724 2.72629 -0.40997 N -3.46405 3.72786 0.70259 N 8.60048 1.02059 -1.66018 C -1.54378 -0.22829 -0.15141 C -0.89202 -1.58731 0.25351 C -1.39039 0.79408 0.99738 C -3.02618 -0.45635 -0.47003 C -0.79998 -2.52975 -0.94746 C 0.46681 -1.41469 0.87365 C -3.96185 -0.84711 0.48675 C -3.50547 -0.28704 -1.77019 C 2.6338 -0.98798 1.07204 C -5.30093 -1.06032 0.20855 C -4.8407 -0.49012 -2.10071 C -3.09333 2.63691 1.34652 C 2.383 -1.33556 2.37602 C -5.71991 -0.8735 -1.10028 C 3.92435 -0.56954 0.50743 C -2.63461 3.73343 -0.36419 C 5.11141 -0.62186 1.25029 C 3.97404 -0.10192 -0.81265 C 6.31347 -0.21366 0.69786 C 5.17237 0.30787 -1.37423 C 6.35242 0.25631 -0.62179 C 7.59219 0.67789 -1.19539 H -1.54658 -2.0294 1.01247 H -0.3264 1.01261 1.12216 H -1.79177 0.40413 1.93312 H -0.13166 -2.10637 -1.69844 H -1.7858 -2.68209 -1.39451 H -0.4073 -3.50078 -0.63461 H -1.01827 1.2044 -1.33569 H -2.79081 0.00469 -2.53176 H -5.9914 -1.36125 0.98712 H -5.20315 -0.35614 -3.11356 H -3.51422 2.25654 2.26718 H 3.06463 -1.36679 3.21373 H -2.65183 4.49747 -1.12894 H 5.10266 -0.99413 2.26994 H 3.05296 -0.06637 -1.38428 H 7.22902 -0.25856 1.27816 H 5.20401 0.67084 -2.39623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7502 estimate D2E/DX2 ! ! R2 R(1,22) 1.7131 estimate D2E/DX2 ! ! R3 R(2,16) 1.3531 estimate D2E/DX2 ! ! R4 R(3,23) 1.336 estimate D2E/DX2 ! ! R5 R(4,10) 1.4008 estimate D2E/DX2 ! ! R6 R(4,38) 0.9761 estimate D2E/DX2 ! ! R7 R(5,7) 1.3485 estimate D2E/DX2 ! ! R8 R(5,12) 1.4461 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2955 estimate D2E/DX2 ! ! R11 R(6,18) 1.3751 estimate D2E/DX2 ! ! R12 R(7,25) 1.3234 estimate D2E/DX2 ! ! R13 R(8,21) 1.3199 estimate D2E/DX2 ! ! R14 R(8,25) 1.3513 estimate D2E/DX2 ! ! R15 R(9,31) 1.1619 estimate D2E/DX2 ! ! R16 R(10,11) 1.5607 estimate D2E/DX2 ! ! R17 R(10,12) 1.5455 estimate D2E/DX2 ! ! R18 R(10,13) 1.5333 estimate D2E/DX2 ! ! R19 R(11,14) 1.5294 estimate D2E/DX2 ! ! R20 R(11,15) 1.5036 estimate D2E/DX2 ! ! R21 R(11,32) 1.0954 estimate D2E/DX2 ! ! R22 R(12,33) 1.0933 estimate D2E/DX2 ! ! R23 R(12,34) 1.0903 estimate D2E/DX2 ! ! R24 R(13,16) 1.3941 estimate D2E/DX2 ! ! R25 R(13,17) 1.396 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0931 estimate D2E/DX2 ! ! R29 R(16,19) 1.3842 estimate D2E/DX2 ! ! R30 R(17,20) 1.3904 estimate D2E/DX2 ! ! R31 R(17,39) 1.0844 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4695 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3859 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4013 estimate D2E/DX2 ! ! R41 R(24,27) 1.4013 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3845 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.3854 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4014 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4005 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4296 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3999 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.3701 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.067 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3824 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4839 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2272 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5962 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4823 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3423 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1376 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7547 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9834 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.156 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4147 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9777 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.609 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3595 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.891 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.3501 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4929 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.4405 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.6128 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6856 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2786 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3963 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3777 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2257 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4927 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2794 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7744 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6559 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1375 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9704 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7665 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.494 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6082 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9982 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3856 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3156 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0073 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6771 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4168 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3473 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5593 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7421 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6971 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4627 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9946 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5427 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5547 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6755 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7699 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5861 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7767 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6365 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.204 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8473 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9478 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6247 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5835 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7916 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9813 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2162 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8025 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9498 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5762 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4731 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8612 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2597 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8766 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.746 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5086 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7453 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9178 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4695 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6122 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0106 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3975 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5919 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.661 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0543 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2845 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9259 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9746 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3624 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.3888 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2894 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.402 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.1476 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.9822 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.7767 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.5337 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.2007 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.6124 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.5844 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.9348 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.0792 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -121.724 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -3.3736 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.5129 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7812 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.4779 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.8162 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3258 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.3022 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0961 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4901 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1708 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8334 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5705 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.7377 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4661 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8786 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9618 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7068 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.8031 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5827 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.914 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.5761 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1363 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1951 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.705 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.4489 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.9466 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.2587 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.0399 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.5646 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.7476 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -54.5154 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.9109 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.7769 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0443 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5098 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.9804 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.4656 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.0382 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5158 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2407 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0718 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.026 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9694 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.718 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.7638 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7351 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.9523 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0019 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.8369 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.2573 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.8935 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.0123 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.9808 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.925 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2607 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7541 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7283 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6953 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2306 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2121 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2526 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8771 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1424 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1374 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8431 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0024 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9922 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4517 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5429 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1783 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4811 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7257 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0663 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.2937 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.7837 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.1757 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7468 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9766 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0986 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.043 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.921 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9576 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1655 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0476 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8292 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5834 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.0004 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3394 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0767 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.629 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2648 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2961 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8102 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8892 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2743 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4651 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0641 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8765 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9554 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0149 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0878 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.966 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6539 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2244 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1303 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9917 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9286 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.731246 -1.745583 2.571820 2 9 0 -3.562621 -1.034475 1.766009 3 9 0 -7.007612 -1.073425 -1.394824 4 8 0 -0.860301 0.242808 -1.279720 5 7 0 -2.083620 2.028444 0.702539 6 7 0 1.536522 -1.041959 0.244964 7 7 0 -1.777235 2.726292 -0.409972 8 7 0 -3.464052 3.727863 0.702588 9 7 0 8.600484 1.020586 -1.660175 10 6 0 -1.543778 -0.228291 -0.151408 11 6 0 -0.892024 -1.587310 0.253505 12 6 0 -1.390390 0.794076 0.997383 13 6 0 -3.026183 -0.456353 -0.470034 14 6 0 -0.799983 -2.529751 -0.947458 15 6 0 0.466813 -1.414686 0.873645 16 6 0 -3.961850 -0.847106 0.486751 17 6 0 -3.505471 -0.287038 -1.770189 18 6 0 2.633801 -0.987979 1.072038 19 6 0 -5.300933 -1.060319 0.208549 20 6 0 -4.840701 -0.490122 -2.100710 21 6 0 -3.093332 2.636910 1.346522 22 6 0 2.382996 -1.335563 2.376019 23 6 0 -5.719905 -0.873500 -1.100281 24 6 0 3.924346 -0.569540 0.507433 25 6 0 -2.634608 3.733429 -0.364187 26 6 0 5.111412 -0.621863 1.250291 27 6 0 3.974042 -0.101922 -0.812647 28 6 0 6.313472 -0.213656 0.697860 29 6 0 5.172373 0.307866 -1.374226 30 6 0 6.352416 0.256314 -0.621792 31 6 0 7.592194 0.677887 -1.195392 32 1 0 -1.546577 -2.029404 1.012470 33 1 0 -0.326404 1.012607 1.122157 34 1 0 -1.791772 0.404129 1.933121 35 1 0 -0.131662 -2.106373 -1.698435 36 1 0 -1.785798 -2.682094 -1.394505 37 1 0 -0.407302 -3.500779 -0.634614 38 1 0 -1.018273 1.204397 -1.335693 39 1 0 -2.790811 0.004689 -2.531756 40 1 0 -5.991404 -1.361254 0.987120 41 1 0 -5.203145 -0.356135 -3.113558 42 1 0 -3.514218 2.256538 2.267178 43 1 0 3.064627 -1.366792 3.213727 44 1 0 -2.651826 4.497473 -1.128943 45 1 0 5.102657 -0.994127 2.269945 46 1 0 3.052957 -0.066371 -1.384279 47 1 0 7.229019 -0.258557 1.278163 48 1 0 5.204011 0.670835 -2.396225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426319 0.000000 3 F 8.722155 4.675505 0.000000 4 O 4.617476 4.267370 6.287698 0.000000 5 N 5.065665 3.563690 6.185970 2.935022 0.000000 6 N 2.560823 5.321174 8.700122 3.117699 4.768876 7 N 5.931376 4.697432 6.539467 2.786561 1.348534 8 N 7.145150 4.880619 6.325213 4.780656 2.189433 9 N 9.353415 12.802466 15.750173 9.500323 10.988552 10 C 3.859259 2.898646 5.666905 1.400772 2.472551 11 C 2.834544 3.118555 6.354643 2.387701 3.833433 12 C 3.664704 2.941593 6.384622 2.402101 1.446086 13 C 5.003325 2.371050 4.133738 2.415670 2.904749 14 C 3.917257 4.151015 6.391845 2.793048 5.014714 15 C 1.750205 4.144540 7.818532 3.024153 4.288255 16 C 5.213437 1.353142 3.587229 3.732015 3.441381 17 C 6.239404 3.614779 3.608919 2.741937 3.673895 18 C 2.538312 6.235335 9.952364 4.387978 5.611542 19 C 6.514739 2.334112 2.341737 4.861306 4.487269 20 C 7.379384 4.108689 2.352450 4.129745 4.669355 21 C 5.944325 3.724952 6.050054 4.197058 1.343303 22 C 1.713106 5.984407 10.122820 5.135626 5.836757 23 C 7.474102 3.591017 1.336007 4.989398 4.989389 24 C 3.980032 7.606238 11.107663 5.171718 6.548530 25 C 7.068853 5.303947 6.579607 4.021293 2.085298 26 C 4.711161 8.699141 12.412545 6.542933 7.687174 27 C 4.967088 8.020001 11.039904 4.869073 6.597690 28 C 6.084388 9.967542 13.511840 7.455347 8.691271 29 C 6.285821 9.378863 12.258076 6.033765 7.740980 30 C 6.767888 10.279868 13.448276 7.242675 8.721296 31 C 8.193760 11.667561 14.705822 8.464105 9.952262 32 H 2.774996 2.371105 6.044159 3.299706 4.104949 33 H 3.290556 3.883065 7.438095 2.578110 2.072634 34 H 3.375621 2.287666 6.361083 3.349031 2.058618 35 H 4.371482 4.992276 6.959731 2.494973 5.164448 36 H 4.790021 3.982537 5.463987 3.069979 5.164829 37 H 3.828606 4.669227 7.073476 3.825678 5.930458 38 H 5.199217 4.594215 6.408132 0.976085 2.443032 39 H 6.443200 4.488467 4.498484 2.313258 3.880254 40 H 6.917587 2.571466 2.605606 5.834363 5.180909 41 H 8.334932 5.192460 2.593194 4.752051 5.475422 42 H 5.842409 3.329306 6.058276 4.866094 2.132307 43 H 2.449529 6.791667 11.080379 6.179558 6.658689 44 H 8.007282 6.309734 7.076614 4.618925 3.126226 45 H 4.445790 8.680013 12.652882 7.048900 7.952061 46 H 4.884753 7.391036 10.110851 3.926845 5.926844 47 H 6.790129 10.830491 14.508292 8.498896 9.606610 48 H 7.108177 9.853228 12.376146 6.181074 8.034613 6 7 8 9 10 6 N 0.000000 7 N 5.060597 0.000000 8 N 6.925775 2.255280 0.000000 9 N 7.601527 10.591010 12.588289 0.000000 10 C 3.210516 2.975049 4.479723 10.331608 0.000000 11 C 2.489039 4.453197 5.921830 10.028509 1.560663 12 C 3.536096 2.421519 3.604731 10.340768 1.545472 13 C 4.655366 3.419460 4.367429 11.780372 1.533316 14 C 3.015734 5.373072 6.998403 10.073810 2.546300 15 C 1.295547 4.881713 6.475088 8.860440 2.549655 16 C 5.507134 4.283203 4.607030 12.880598 2.576286 17 C 5.482011 3.730569 4.715482 12.176869 2.544041 18 C 1.375131 5.953940 7.717478 6.862990 4.418836 19 C 6.837577 5.209361 5.152174 14.179975 3.864978 20 C 6.817308 4.752761 5.248337 13.532988 3.839015 21 C 6.015235 2.196673 1.319948 12.181874 3.585288 22 C 2.311735 6.447320 7.913699 7.778140 4.799322 23 C 7.381991 5.383277 5.432472 14.455953 4.330900 24 C 2.448218 6.649223 8.549514 5.393820 5.518234 25 C 6.369750 1.323446 1.351302 11.630408 4.114658 26 C 3.737245 7.837096 9.631131 4.831364 6.812578 27 C 2.818460 6.421692 8.502260 4.835524 5.558736 28 C 4.869338 8.679293 10.542086 3.509146 7.903028 29 C 4.202763 7.421295 9.518265 3.513073 6.847586 30 C 5.062570 8.499228 10.496127 2.591556 7.925023 31 C 6.457837 9.622840 11.625199 1.161944 9.239970 32 H 3.327103 4.969224 6.076089 10.927411 2.144441 33 H 2.908815 2.718280 4.170550 9.350442 2.154947 34 H 4.002323 3.298899 3.918921 11.013209 2.192423 35 H 2.773556 5.265235 7.134987 9.275220 2.813282 36 H 4.051631 5.497274 6.949956 11.029745 2.761343 37 H 3.255442 6.379937 7.961476 10.130880 3.497748 38 H 3.751209 1.936271 4.062549 9.625984 1.931652 39 H 5.247043 3.596724 4.977576 11.469669 2.697300 40 H 7.571157 6.034825 5.689251 15.020137 4.728766 41 H 7.561292 5.342995 5.853756 13.948041 4.709739 42 H 6.362343 3.225664 2.148315 12.795221 3.988304 43 H 3.354724 7.302613 8.653611 7.752432 5.818738 44 H 7.079208 2.102121 2.146280 11.789208 4.951383 45 H 4.101238 8.267792 9.906680 5.633800 7.115093 46 H 2.430181 5.663832 7.824489 5.659739 4.761949 47 H 5.838299 9.636998 11.426487 3.485822 8.888563 48 H 4.833220 7.543733 9.699659 3.492868 7.168004 11 12 13 14 15 11 C 0.000000 12 C 2.544155 0.000000 13 C 2.521350 2.528380 0.000000 14 C 1.529372 3.896000 3.079428 0.000000 15 C 1.503599 2.888450 3.863275 2.482853 0.000000 16 C 3.166408 3.092997 1.394130 3.858193 4.481617 17 C 3.551922 3.647167 1.395990 3.609198 4.903110 18 C 3.668874 4.401750 5.890334 4.271569 2.217493 19 C 4.440520 4.399248 2.449436 4.873821 5.816771 20 C 4.726330 4.811652 2.439820 4.670918 6.153967 21 C 4.887175 2.533367 3.587849 6.100507 5.414210 22 C 3.910780 4.546916 6.175131 4.754255 2.436215 23 C 5.064652 5.091729 2.797742 5.193472 6.516498 24 C 4.929275 5.508713 7.019837 5.317746 3.578116 25 C 5.632797 3.470122 4.209371 6.552364 6.136296 26 C 6.161730 6.659000 8.319096 6.588985 4.726810 27 C 5.198236 5.732029 7.017560 5.357597 4.107017 28 C 7.348711 7.775264 9.415521 7.659805 5.971331 29 C 6.558819 6.995055 8.283593 6.625952 5.492031 30 C 7.526420 7.928553 9.406862 7.682775 6.298325 31 C 8.900133 9.247085 10.703391 8.987716 7.709139 32 H 1.095406 2.827837 2.619454 2.156170 2.109713 33 H 2.798937 1.093339 3.461462 4.129877 2.565678 34 H 2.756172 1.090308 2.835375 4.229543 3.087359 35 H 2.158158 4.155049 3.551026 1.090811 2.729872 36 H 2.171018 4.238070 2.710558 1.093111 3.438762 37 H 2.164503 4.698474 4.019223 1.093145 2.718585 38 H 3.214828 2.397932 2.745753 3.760617 3.734468 39 H 3.727939 3.878032 2.125713 3.591209 4.921737 40 H 5.156837 5.080835 3.425592 5.662052 6.459435 41 H 5.607020 5.723628 3.425993 5.366976 7.011900 42 H 5.070103 2.874338 3.884622 6.372560 5.591818 43 H 4.946375 5.424823 7.176138 5.796822 3.496701 44 H 6.483259 4.452823 5.011457 7.269397 6.977814 45 H 6.352487 6.853958 8.595041 6.895722 4.859791 46 H 4.534145 5.114295 6.159860 4.593931 3.688403 47 H 8.292578 8.687985 10.405022 8.635774 6.872241 48 H 7.020109 7.417404 8.527418 6.956337 6.122295 16 17 18 19 20 16 C 0.000000 17 C 2.369754 0.000000 18 C 6.623067 6.801488 0.000000 19 C 1.384196 2.781556 7.981908 0.000000 20 C 2.755861 1.390441 8.135255 2.422729 0.000000 21 C 3.692140 4.293392 6.783451 4.453986 4.971422 22 C 6.638147 7.277671 1.372619 7.988520 8.540355 23 C 2.368570 2.386720 8.632293 1.386894 1.385942 24 C 7.891106 7.776217 1.469482 9.243158 9.145205 25 C 4.844272 4.347344 7.218765 5.515191 5.071562 26 C 9.108118 9.137072 2.510851 10.473509 10.501958 27 C 8.076021 7.542829 2.476566 9.380113 8.916810 28 C 10.296993 10.124638 3.778831 11.655499 11.503217 29 C 9.393148 8.707220 3.756031 10.680227 10.071058 30 C 10.432185 9.939416 4.271466 11.756850 11.315045 31 C 11.775022 11.154355 5.701053 13.085302 12.520412 32 H 2.740028 3.823126 4.308558 3.959874 4.786704 33 H 4.132643 4.490124 3.573188 5.466044 5.746646 34 H 2.892545 4.138717 4.718594 4.175281 5.134924 35 H 4.585971 3.833760 4.071131 5.608224 4.994911 36 H 3.411965 2.972323 5.337295 4.190001 3.825689 37 H 4.575396 4.606117 4.298271 5.533027 5.555945 38 H 4.024253 2.932460 4.892987 5.084761 4.250600 39 H 3.347876 1.084356 6.587802 3.865776 2.152368 40 H 2.152628 3.864784 8.633696 1.083275 3.408472 41 H 3.839803 2.165990 8.907085 3.397327 1.084057 42 H 3.605954 4.771812 7.053608 4.293232 5.327489 43 H 7.554988 8.316939 2.217192 8.894246 9.565877 44 H 5.735081 4.902188 7.929209 6.300453 5.532776 45 H 9.239409 9.535330 2.744134 10.606056 10.873225 46 H 7.301905 6.573477 2.656792 8.562273 7.937422 47 H 11.234245 11.158967 4.657314 12.601055 12.535890 48 H 9.727729 8.784334 4.624553 10.960638 10.115898 21 22 23 24 25 21 C 0.000000 22 C 6.843287 0.000000 23 C 5.020828 8.829222 0.000000 24 C 7.761005 2.540505 9.782061 0.000000 25 C 2.083100 7.640665 5.593272 7.892727 0.000000 26 C 8.828742 3.036591 11.086295 1.401321 9.031940 27 C 7.881052 3.771059 9.728858 1.401338 7.654103 28 C 9.850607 4.418544 12.184862 2.422981 9.837457 29 C 9.008263 4.954374 10.959580 2.422407 8.585081 30 C 9.937990 5.222762 12.134511 2.802268 9.639673 31 C 11.157041 6.629080 13.402531 4.231879 10.705826 32 H 4.927325 4.216898 4.818350 5.684828 6.024055 33 H 3.216301 3.798279 6.130782 4.577112 3.865216 34 H 2.650183 4.544378 5.124850 5.971149 4.131856 35 H 6.367259 4.849621 5.753801 4.866098 6.492168 36 H 6.124923 5.780038 4.339905 6.378558 6.552936 37 H 6.986479 4.640887 5.945014 5.353467 7.574153 38 H 3.681337 5.638868 5.145718 5.565379 3.154737 39 H 4.696929 7.256088 3.376378 7.393223 4.315815 40 H 4.951091 8.488832 2.160754 9.958866 6.248992 41 H 5.770784 9.415109 2.141960 9.821823 5.557064 42 H 1.081404 6.905952 5.099213 8.149580 3.143088 43 H 7.578690 1.080440 9.799082 2.949365 8.443637 44 H 3.128026 8.465134 6.185570 8.461583 1.081162 45 H 9.011735 2.743061 11.335820 2.162207 9.442124 46 H 7.248577 4.024865 8.814489 2.142679 6.915740 47 H 10.720976 5.084208 13.179901 3.407580 10.766820 48 H 9.312331 5.895598 11.108392 3.406949 8.657517 26 27 28 29 30 26 C 0.000000 27 C 2.412398 0.000000 28 C 1.384471 2.786943 0.000000 29 C 2.784996 1.385386 2.422320 0.000000 30 C 2.411634 2.412762 1.401381 1.400470 0.000000 31 C 3.718198 3.720970 2.452424 2.454472 1.429612 32 H 6.809299 6.125641 8.073183 7.503562 8.383878 33 H 5.679591 4.845563 6.765479 6.079896 6.944060 34 H 7.012337 6.406242 8.222074 7.710196 8.536816 35 H 6.195852 4.653950 7.131925 5.836647 6.984606 36 H 7.668833 6.338107 8.721775 7.573402 8.686878 37 H 6.503632 5.547982 7.599307 6.795997 7.733673 38 H 6.898955 5.186835 7.739554 6.255346 7.465626 39 H 8.783028 6.980683 9.662612 8.052583 9.343975 40 H 11.130520 10.204665 12.361660 11.532209 12.552889 41 H 11.202851 9.464649 12.131763 10.541231 11.837017 42 H 9.149904 8.433368 10.254175 9.618420 10.473658 43 H 2.932461 4.317247 4.267822 5.319435 5.306151 44 H 9.598761 8.071964 10.291186 8.878686 9.965992 45 H 1.085519 3.401790 2.132290 3.870404 3.389343 46 H 3.389213 1.084631 3.871428 2.152226 3.401756 47 H 2.148727 3.871808 1.084894 3.403791 2.154844 48 H 3.869977 2.148883 3.403908 1.085002 2.153897 31 32 33 34 35 31 C 0.000000 32 H 9.783722 0.000000 33 H 8.257558 3.279434 0.000000 34 H 9.895522 2.613389 1.781912 0.000000 35 H 8.225759 3.058907 4.209715 4.716650 0.000000 36 H 9.963727 2.505346 4.702577 4.538491 1.777637 37 H 9.042547 2.485111 4.843908 4.874251 1.775404 38 H 8.627690 4.031184 2.560565 3.453096 3.446572 39 H 10.490274 4.271673 4.521093 4.592685 3.496009 40 H 13.908112 4.494836 6.143751 4.652785 6.488758 41 H 12.979571 5.761460 6.602828 6.138765 5.548499 42 H 11.740269 4.880082 3.608406 2.551438 6.797262 43 H 6.642282 5.152455 4.640614 5.325479 5.906994 44 H 10.933142 6.957539 4.755978 5.183763 7.091285 45 H 4.582792 6.845828 5.900771 7.042849 6.662074 46 H 4.603724 5.545594 4.343558 5.890493 3.795010 47 H 2.669700 8.956427 7.663199 9.068781 8.151944 48 H 2.673101 8.030002 6.563635 8.231364 6.055510 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.961990 4.796194 0.000000 39 H 3.085805 4.644197 2.451888 0.000000 40 H 5.010377 6.195949 6.058883 4.948948 0.000000 41 H 4.476996 6.247724 4.807205 2.507597 4.295018 42 H 6.386348 7.156817 4.507485 5.350132 4.567649 43 H 6.818537 5.605169 6.631614 8.317313 9.325744 44 H 7.236485 8.321916 3.681792 4.708748 7.067898 45 H 7.982997 6.714121 7.436391 9.293051 11.174015 46 H 5.500515 4.932601 4.265223 5.955785 9.439318 47 H 9.709975 8.513760 8.774412 10.722955 13.269523 48 H 7.816841 7.210580 6.334527 8.023671 11.870709 41 42 43 44 45 41 H 0.000000 42 H 6.215372 0.000000 43 H 10.460020 7.570051 0.000000 44 H 5.831418 4.159224 9.269640 0.000000 45 H 11.644685 9.209634 2.276658 10.091686 0.000000 46 H 8.440236 7.864911 4.778377 7.310159 4.291311 47 H 13.185425 11.077951 4.724061 11.226980 2.458884 48 H 10.482277 10.013456 6.340382 8.829685 4.955352 46 47 48 46 H 0.000000 47 H 4.956312 0.000000 48 H 2.488883 4.297157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757361 0.0630530 0.0599722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.0067272487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2614 189. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75020485 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08501 -24.81475 -24.80608 -19.23045 -14.50637 Alpha occ. eigenvalues -- -14.44231 -14.41102 -14.40858 -14.40434 -10.33945 Alpha occ. eigenvalues -- -10.33573 -10.32496 -10.31562 -10.31257 -10.29469 Alpha occ. eigenvalues -- -10.29255 -10.28904 -10.28863 -10.28840 -10.28007 Alpha occ. eigenvalues -- -10.27423 -10.26781 -10.26671 -10.26582 -10.26141 Alpha occ. eigenvalues -- -10.25901 -10.25773 -10.25619 -10.25463 -10.25082 Alpha occ. eigenvalues -- -10.22721 -8.05350 -5.99043 -5.98684 -5.98424 Alpha occ. eigenvalues -- -1.27101 -1.26766 -1.13209 -1.07090 -1.00995 Alpha occ. eigenvalues -- -0.94908 -0.94272 -0.90825 -0.90699 -0.88418 Alpha occ. eigenvalues -- -0.85362 -0.83565 -0.82572 -0.79804 -0.79138 Alpha occ. eigenvalues -- -0.78978 -0.77100 -0.75384 -0.69670 -0.68075 Alpha occ. eigenvalues -- -0.66250 -0.66171 -0.65944 -0.64812 -0.62912 Alpha occ. eigenvalues -- -0.62225 -0.60987 -0.58737 -0.57992 -0.56738 Alpha occ. eigenvalues -- -0.56159 -0.55713 -0.53979 -0.53671 -0.51720 Alpha occ. eigenvalues -- -0.51396 -0.50418 -0.49693 -0.49323 -0.48715 Alpha occ. eigenvalues -- -0.48313 -0.47526 -0.46652 -0.46404 -0.45817 Alpha occ. eigenvalues -- -0.45401 -0.45125 -0.44868 -0.44662 -0.44064 Alpha occ. eigenvalues -- -0.43007 -0.42036 -0.41831 -0.40723 -0.40423 Alpha occ. eigenvalues -- -0.39252 -0.39053 -0.38650 -0.38205 -0.37878 Alpha occ. eigenvalues -- -0.37599 -0.37446 -0.37263 -0.36845 -0.36092 Alpha occ. eigenvalues -- -0.35075 -0.34107 -0.31992 -0.31254 -0.30953 Alpha occ. eigenvalues -- -0.30588 -0.29717 -0.28984 -0.28596 -0.28409 Alpha occ. eigenvalues -- -0.27599 -0.26150 -0.24108 Alpha virt. eigenvalues -- -0.06316 -0.02809 -0.01318 -0.01141 -0.00249 Alpha virt. eigenvalues -- 0.00142 0.01716 0.03576 0.04041 0.04769 Alpha virt. eigenvalues -- 0.08680 0.09234 0.10511 0.11152 0.11251 Alpha virt. eigenvalues -- 0.12903 0.13313 0.13540 0.14341 0.15102 Alpha virt. eigenvalues -- 0.15332 0.15608 0.15986 0.16211 0.17281 Alpha virt. eigenvalues -- 0.17676 0.17976 0.18090 0.18766 0.18968 Alpha virt. eigenvalues -- 0.19423 0.20346 0.20708 0.21299 0.21867 Alpha virt. eigenvalues -- 0.22251 0.22630 0.23128 0.24163 0.24933 Alpha virt. eigenvalues -- 0.25658 0.25953 0.26572 0.27478 0.27976 Alpha virt. eigenvalues -- 0.29445 0.30560 0.30744 0.31283 0.32766 Alpha virt. eigenvalues -- 0.33534 0.33965 0.35052 0.35955 0.37322 Alpha virt. eigenvalues -- 0.38228 0.38790 0.39506 0.40778 0.41028 Alpha virt. eigenvalues -- 0.44051 0.44383 0.45462 0.45912 0.48874 Alpha virt. eigenvalues -- 0.49391 0.50692 0.50976 0.51616 0.52539 Alpha virt. eigenvalues -- 0.52635 0.53252 0.53525 0.54080 0.54724 Alpha virt. eigenvalues -- 0.54929 0.55207 0.55597 0.55738 0.56904 Alpha virt. eigenvalues -- 0.57639 0.58111 0.58170 0.59057 0.59160 Alpha virt. eigenvalues -- 0.59490 0.59830 0.60029 0.60464 0.60927 Alpha virt. eigenvalues -- 0.61492 0.61939 0.62709 0.62883 0.63660 Alpha virt. eigenvalues -- 0.64382 0.65531 0.65920 0.66307 0.66406 Alpha virt. eigenvalues -- 0.66575 0.67011 0.67313 0.67479 0.68579 Alpha virt. eigenvalues -- 0.69376 0.70820 0.71817 0.71962 0.73396 Alpha virt. eigenvalues -- 0.73512 0.74528 0.75346 0.75679 0.76531 Alpha virt. eigenvalues -- 0.77572 0.78191 0.78977 0.79290 0.79727 Alpha virt. eigenvalues -- 0.80003 0.80642 0.80754 0.81488 0.81823 Alpha virt. eigenvalues -- 0.82496 0.83016 0.83444 0.83776 0.84514 Alpha virt. eigenvalues -- 0.84796 0.85070 0.85338 0.86518 0.87020 Alpha virt. eigenvalues -- 0.87804 0.87888 0.88728 0.88934 0.89282 Alpha virt. eigenvalues -- 0.89852 0.90462 0.91037 0.91436 0.92210 Alpha virt. eigenvalues -- 0.93384 0.94251 0.94844 0.95901 0.96347 Alpha virt. eigenvalues -- 0.96386 0.96932 0.98358 0.99122 0.99577 Alpha virt. eigenvalues -- 1.00251 1.00714 1.01152 1.02699 1.03410 Alpha virt. eigenvalues -- 1.04692 1.05786 1.06166 1.08185 1.09882 Alpha virt. eigenvalues -- 1.11257 1.12591 1.13432 1.14420 1.14751 Alpha virt. eigenvalues -- 1.15830 1.16360 1.17501 1.17771 1.18681 Alpha virt. eigenvalues -- 1.19497 1.20059 1.21972 1.22628 1.22908 Alpha virt. eigenvalues -- 1.23602 1.24035 1.25872 1.26474 1.28372 Alpha virt. eigenvalues -- 1.29121 1.29281 1.30687 1.31417 1.31942 Alpha virt. eigenvalues -- 1.33340 1.33648 1.35004 1.35886 1.36691 Alpha virt. eigenvalues -- 1.37339 1.37682 1.37960 1.38432 1.38574 Alpha virt. eigenvalues -- 1.39122 1.39733 1.40126 1.40685 1.42135 Alpha virt. eigenvalues -- 1.43731 1.43799 1.44330 1.45319 1.46037 Alpha virt. eigenvalues -- 1.47262 1.48265 1.49226 1.50149 1.50760 Alpha virt. eigenvalues -- 1.52381 1.52461 1.52592 1.54010 1.54974 Alpha virt. eigenvalues -- 1.57559 1.59462 1.60675 1.63485 1.63903 Alpha virt. eigenvalues -- 1.65491 1.66513 1.68629 1.69503 1.71126 Alpha virt. eigenvalues -- 1.72714 1.74235 1.75639 1.75791 1.76395 Alpha virt. eigenvalues -- 1.77288 1.77773 1.77924 1.79105 1.80484 Alpha virt. eigenvalues -- 1.80973 1.81177 1.81814 1.82197 1.82639 Alpha virt. eigenvalues -- 1.82733 1.83904 1.85595 1.86448 1.87097 Alpha virt. eigenvalues -- 1.88025 1.89303 1.90058 1.90915 1.92030 Alpha virt. eigenvalues -- 1.92411 1.92893 1.93500 1.93841 1.94066 Alpha virt. eigenvalues -- 1.94212 1.94955 1.96017 1.96683 1.97282 Alpha virt. eigenvalues -- 1.97545 1.98560 1.98895 1.99111 2.00862 Alpha virt. eigenvalues -- 2.01661 2.01785 2.03407 2.04627 2.05990 Alpha virt. eigenvalues -- 2.06324 2.07002 2.07063 2.07399 2.09239 Alpha virt. eigenvalues -- 2.09537 2.10666 2.11492 2.12048 2.13037 Alpha virt. eigenvalues -- 2.13282 2.13779 2.15383 2.16072 2.17276 Alpha virt. eigenvalues -- 2.18592 2.19471 2.21245 2.22485 2.23248 Alpha virt. eigenvalues -- 2.23956 2.25082 2.25625 2.26548 2.26915 Alpha virt. eigenvalues -- 2.27864 2.28341 2.28821 2.29473 2.30464 Alpha virt. eigenvalues -- 2.30927 2.31820 2.32044 2.33251 2.34124 Alpha virt. eigenvalues -- 2.35788 2.36196 2.36701 2.38035 2.38887 Alpha virt. eigenvalues -- 2.39800 2.40730 2.40893 2.41791 2.42340 Alpha virt. eigenvalues -- 2.43168 2.44873 2.46246 2.46715 2.47743 Alpha virt. eigenvalues -- 2.48791 2.49937 2.50156 2.51054 2.51247 Alpha virt. eigenvalues -- 2.52051 2.53584 2.54958 2.55247 2.56662 Alpha virt. eigenvalues -- 2.57923 2.58004 2.58761 2.59420 2.59687 Alpha virt. eigenvalues -- 2.59818 2.60375 2.61320 2.62185 2.62492 Alpha virt. eigenvalues -- 2.62741 2.65089 2.65700 2.66924 2.67351 Alpha virt. eigenvalues -- 2.68465 2.69730 2.70040 2.70282 2.70925 Alpha virt. eigenvalues -- 2.73009 2.74060 2.76039 2.77025 2.77289 Alpha virt. eigenvalues -- 2.78413 2.79649 2.80621 2.81392 2.83529 Alpha virt. eigenvalues -- 2.84471 2.84594 2.85612 2.88143 2.90005 Alpha virt. eigenvalues -- 2.90934 2.92576 2.92659 2.95224 2.95840 Alpha virt. eigenvalues -- 2.97947 2.99565 3.02925 3.05848 3.06527 Alpha virt. eigenvalues -- 3.07053 3.08501 3.10394 3.11964 3.14287 Alpha virt. eigenvalues -- 3.15370 3.19626 3.20438 3.21073 3.21512 Alpha virt. eigenvalues -- 3.25599 3.27198 3.28097 3.32234 3.33565 Alpha virt. eigenvalues -- 3.37469 3.37870 3.40578 3.41974 3.47434 Alpha virt. eigenvalues -- 3.48596 3.49377 3.49829 3.51732 3.53846 Alpha virt. eigenvalues -- 3.55978 3.57910 3.58945 3.80152 3.81381 Alpha virt. eigenvalues -- 3.85744 3.98710 4.04717 4.07779 4.09659 Alpha virt. eigenvalues -- 4.10631 4.12130 4.16222 4.16942 4.17588 Alpha virt. eigenvalues -- 4.19731 4.20916 4.24788 4.30614 4.34179 Alpha virt. eigenvalues -- 4.38317 4.38886 4.43644 4.44735 4.45475 Alpha virt. eigenvalues -- 4.46101 4.50544 4.55269 4.61770 4.66086 Alpha virt. eigenvalues -- 4.66423 4.78542 4.88874 4.93179 5.34834 Alpha virt. eigenvalues -- 5.73107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329169 -0.000056 -0.000000 -0.000007 0.000010 -0.083490 2 F -0.000056 9.103734 -0.000001 0.000014 -0.000583 -0.000000 3 F -0.000000 -0.000001 9.081697 0.000000 -0.000000 -0.000000 4 O -0.000007 0.000014 0.000000 8.230207 -0.005513 0.003648 5 N 0.000010 -0.000583 -0.000000 -0.005513 6.771218 0.000010 6 N -0.083490 -0.000000 -0.000000 0.003648 0.000010 6.896861 7 N -0.000002 -0.000003 -0.000000 -0.018144 0.258395 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075572 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001811 0.000741 0.000000 0.224686 -0.037838 -0.003240 11 C -0.065015 -0.006032 -0.000000 -0.064873 0.003871 -0.064685 12 C 0.002410 -0.003552 -0.000000 -0.044384 0.227245 -0.003995 13 C -0.000212 -0.059161 0.000018 -0.056257 -0.009628 0.000041 14 C 0.003254 0.000093 -0.000000 -0.004106 -0.000086 -0.006533 15 C 0.297236 -0.000038 0.000000 -0.003679 0.000329 0.441705 16 C -0.000063 0.272091 0.003391 0.003115 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003275 -0.008387 0.000916 0.000002 18 C -0.089587 -0.000000 -0.000000 0.000324 -0.000005 0.433405 19 C -0.000001 -0.037147 -0.037512 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041405 0.000927 0.000000 0.000000 21 C -0.000001 0.000115 0.000000 -0.000229 0.384584 -0.000000 22 C 0.320019 0.000000 0.000000 -0.000011 -0.000000 -0.112725 23 C -0.000000 0.002581 0.288419 -0.000016 0.000014 0.000000 24 C 0.002965 -0.000000 -0.000000 0.000018 -0.000000 -0.067857 25 C 0.000000 -0.000000 0.000000 0.000278 -0.111112 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004768 27 C 0.000148 -0.000000 0.000000 -0.000086 0.000000 -0.008854 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000818 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000990 0.013231 0.000000 0.003186 -0.000015 0.003782 33 H -0.001712 0.000158 0.000000 -0.000467 -0.037336 0.002210 34 H 0.001450 0.012538 0.000000 0.003487 -0.033266 0.000170 35 H 0.000237 -0.000002 -0.000000 0.007918 -0.000002 0.007534 36 H -0.000179 0.000006 0.000000 -0.000398 -0.000001 0.000256 37 H 0.001091 -0.000000 0.000000 0.000212 0.000001 -0.000331 38 H 0.000013 0.000002 0.000000 0.288320 -0.008797 0.000036 39 H 0.000000 -0.000020 -0.000021 0.020944 0.000047 -0.000000 40 H 0.000000 -0.000470 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000917 0.000004 -0.000001 0.000000 42 H -0.000001 0.000476 0.000000 0.000001 -0.040968 -0.000000 43 H -0.028540 0.000000 -0.000000 -0.000000 0.000000 0.003894 44 H 0.000000 -0.000000 0.000000 0.000005 0.004997 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000128 -0.000000 -0.000000 0.000385 -0.000000 0.017791 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001811 -0.065015 0.002410 2 F -0.000003 0.000003 0.000000 0.000741 -0.006032 -0.003552 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018144 -0.000017 -0.000000 0.224686 -0.064873 -0.044384 5 N 0.258395 -0.075572 0.000000 -0.037838 0.003871 0.227245 6 N 0.000003 0.000000 -0.000000 -0.003240 -0.064685 -0.003995 7 N 6.840933 -0.064624 -0.000000 -0.000375 -0.000001 -0.058143 8 N -0.064624 6.757119 0.000000 -0.000180 0.000001 0.005371 9 N -0.000000 0.000000 6.732293 -0.000000 0.000000 0.000000 10 C -0.000375 -0.000180 -0.000000 4.955955 0.347989 0.338460 11 C -0.000001 0.000001 0.000000 0.347989 5.164038 -0.055146 12 C -0.058143 0.005371 0.000000 0.338460 -0.055146 5.069252 13 C -0.001054 -0.000420 -0.000000 0.284070 -0.069608 -0.069424 14 C -0.000001 -0.000000 -0.000000 -0.046846 0.354892 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040405 0.321526 -0.008047 16 C -0.000020 -0.000066 0.000000 -0.051040 -0.000265 -0.004862 17 C 0.000731 -0.000085 -0.000000 -0.041810 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-0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000189 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459569 -0.000000 0.002261 -0.000010 -0.000001 0.000000 44 H -0.000000 0.494481 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002261 -0.000000 0.528494 -0.000131 -0.004145 0.000015 46 H -0.000010 -0.000000 -0.000131 0.516952 0.000014 -0.004142 47 H -0.000001 0.000000 -0.004145 0.000014 0.513268 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004142 -0.000132 0.515286 Mulliken charges: 1 1 S 0.313306 2 F -0.301697 3 F -0.295384 4 O -0.581052 5 N -0.290721 6 N -0.465105 7 N -0.326843 8 N -0.513980 9 N -0.532280 10 C 0.215856 11 C -0.151524 12 C -0.116729 13 C -0.016579 14 C -0.383319 15 C 0.030200 16 C 0.342551 17 C -0.151216 18 C 0.255326 19 C -0.243663 20 C -0.194656 21 C 0.278671 22 C -0.394772 23 C 0.362151 24 C 0.046231 25 C 0.207608 26 C -0.156722 27 C -0.146197 28 C -0.118412 29 C -0.112713 30 C 0.030826 31 C 0.278854 32 H 0.165076 33 H 0.199275 34 H 0.185983 35 H 0.163098 36 H 0.145714 37 H 0.147272 38 H 0.351240 39 H 0.164405 40 H 0.181012 41 H 0.167560 42 H 0.200198 43 H 0.204940 44 H 0.176744 45 H 0.161862 46 H 0.169100 47 H 0.174917 48 H 0.173586 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.313306 2 F -0.301697 3 F -0.295384 4 O -0.229812 5 N -0.290721 6 N -0.465105 7 N -0.326843 8 N -0.513980 9 N -0.532280 10 C 0.215856 11 C 0.013552 12 C 0.268529 13 C -0.016579 14 C 0.072764 15 C 0.030200 16 C 0.342551 17 C 0.013189 18 C 0.255326 19 C -0.062651 20 C -0.027096 21 C 0.478869 22 C -0.189832 23 C 0.362151 24 C 0.046231 25 C 0.384352 26 C 0.005139 27 C 0.022903 28 C 0.056505 29 C 0.060874 30 C 0.030826 31 C 0.278854 Electronic spatial extent (au): = 17293.6306 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2837 Y= -3.4074 Z= 5.4243 Tot= 8.3037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.7141 YY= -190.4006 ZZ= -165.5246 XY= -5.4471 XZ= 25.8294 YZ= -6.2279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8343 YY= 11.4791 ZZ= 36.3552 XY= -5.4471 XZ= 25.8294 YZ= -6.2279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.2137 YYY= 8.6778 ZZZ= -36.8561 XYY= 11.1618 XXY= -147.8416 XXZ= 224.9394 XZZ= -28.2864 YZZ= 13.7495 YYZ= -35.8534 XYZ= 22.7105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25218.4021 YYYY= -2988.4889 ZZZZ= -1923.4242 XXXY= -763.2430 XXXZ= 1648.1042 YYYX= 339.5342 YYYZ= 48.6503 ZZZX= 43.3834 ZZZY= 152.3579 XXYY= -3873.7448 XXZZ= -3344.3438 YYZZ= -808.5344 XXYZ= 99.4288 YYXZ= 59.1920 ZZXY= -52.6698 N-N= 3.099006727249D+03 E-N=-1.039767770814D+04 KE= 1.781246845460D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001157648 0.000545944 -0.001278416 2 9 -0.000422288 -0.000000422 -0.001793129 3 9 -0.002164470 -0.000276293 -0.000597055 4 8 0.001363356 0.001315543 -0.001898544 5 7 -0.001814122 0.001033789 0.000934723 6 7 0.000904148 0.000462462 -0.001838574 7 7 -0.000779408 0.001303854 0.000241152 8 7 -0.000232185 0.001188728 -0.001115650 9 7 0.001303841 0.000456544 -0.000620431 10 6 -0.001319568 -0.000781454 0.002184035 11 6 -0.000471447 0.000022470 0.000434065 12 6 0.000101240 -0.001203949 0.000737382 13 6 0.000337161 0.000153628 -0.000549639 14 6 -0.000164834 -0.000011853 0.000416465 15 6 -0.001710504 -0.000826702 0.002316489 16 6 0.000443087 -0.000353167 0.002149965 17 6 0.000589441 -0.000002686 0.000267821 18 6 0.000252694 -0.000052399 0.000617615 19 6 -0.000718270 -0.000082052 -0.000072913 20 6 -0.000988600 0.000084725 -0.000862217 21 6 0.001393724 -0.004291964 0.002692096 22 6 -0.000118042 -0.000254417 0.000120129 23 6 0.003222635 0.000336357 0.001049208 24 6 -0.000708879 -0.000087482 0.000256823 25 6 0.001261296 0.001304903 -0.002931476 26 6 0.000538134 -0.000433628 0.001248761 27 6 0.000396398 0.000139956 -0.000272645 28 6 0.001247414 -0.000063775 0.000782935 29 6 -0.000252759 0.000653886 -0.002109890 30 6 -0.000186190 -0.000081684 0.000138595 31 6 -0.002289256 -0.000728279 0.000898464 32 1 0.000405812 0.000025127 -0.000462887 33 1 -0.000370831 0.000349166 0.000431913 34 1 0.000311747 0.000334536 -0.000213970 35 1 -0.000067278 -0.000470996 -0.000393966 36 1 0.000108785 -0.000077018 -0.000035488 37 1 -0.000143254 0.000083093 0.000002893 38 1 -0.000731144 -0.000115675 -0.000301501 39 1 -0.000594429 0.000152705 -0.000382334 40 1 0.000065124 -0.000028989 0.000264139 41 1 0.000274764 0.000062772 -0.000256026 42 1 0.000309239 -0.000082932 0.000054206 43 1 0.000027843 -0.000104203 0.000340760 44 1 0.000100166 0.000103733 -0.000321790 45 1 0.000209145 0.000231831 -0.000267012 46 1 0.000738035 0.000329729 -0.000429614 47 1 -0.000373421 -0.000218387 0.000482260 48 1 -0.000441696 -0.000045078 -0.000057726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291964 RMS 0.000971455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003622135 RMS 0.000619951 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00325 0.00377 0.00718 Eigenvalues --- 0.01082 0.01170 0.01261 0.01387 0.01682 Eigenvalues --- 0.01695 0.01697 0.01697 0.01698 0.01795 Eigenvalues --- 0.01986 0.02073 0.02076 0.02138 0.02146 Eigenvalues --- 0.02164 0.02181 0.02181 0.02182 0.02182 Eigenvalues --- 0.02213 0.02218 0.02227 0.02235 0.02243 Eigenvalues --- 0.02268 0.02271 0.02282 0.02295 0.02377 Eigenvalues --- 0.02498 0.02541 0.02571 0.03831 0.04366 Eigenvalues --- 0.04798 0.05030 0.05433 0.05640 0.05718 Eigenvalues --- 0.05790 0.06229 0.06917 0.09338 0.12715 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16495 Eigenvalues --- 0.16812 0.16991 0.18260 0.22000 0.22021 Eigenvalues --- 0.22377 0.22966 0.23134 0.23504 0.23682 Eigenvalues --- 0.23975 0.24000 0.24617 0.24966 0.24997 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26764 0.28040 0.29119 Eigenvalues --- 0.29481 0.29916 0.32003 0.33598 0.34195 Eigenvalues --- 0.34430 0.34452 0.34456 0.34719 0.34777 Eigenvalues --- 0.35336 0.35397 0.35409 0.35441 0.35473 Eigenvalues --- 0.35509 0.35602 0.35802 0.35825 0.35854 Eigenvalues --- 0.35941 0.38762 0.41045 0.41677 0.42403 Eigenvalues --- 0.42916 0.43138 0.45396 0.45473 0.45493 Eigenvalues --- 0.46686 0.46730 0.47294 0.47590 0.47688 Eigenvalues --- 0.47790 0.48131 0.48215 0.49044 0.52071 Eigenvalues --- 0.52153 0.54358 0.55279 0.58109 0.58380 Eigenvalues --- 0.61240 0.65496 1.26530 RFO step: Lambda=-6.24773384D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07631914 RMS(Int)= 0.00155778 Iteration 2 RMS(Cart)= 0.00297389 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00088 0.00000 -0.00282 -0.00281 3.30459 R2 3.23730 -0.00095 0.00000 -0.00321 -0.00321 3.23409 R3 2.55707 -0.00182 0.00000 -0.00334 -0.00334 2.55372 R4 2.52469 0.00226 0.00000 0.00388 0.00388 2.52857 R5 2.64708 0.00249 0.00000 0.00545 0.00545 2.65253 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00178 0.00000 0.00288 0.00288 2.55124 R8 2.73271 0.00046 0.00000 0.00119 0.00119 2.73390 R9 2.53848 -0.00207 0.00000 -0.00378 -0.00378 2.53470 R10 2.44823 0.00241 0.00000 0.00373 0.00373 2.45196 R11 2.59862 0.00143 0.00000 0.00304 0.00304 2.60166 R12 2.50095 -0.00087 0.00000 -0.00149 -0.00149 2.49946 R13 2.49434 0.00362 0.00000 0.00606 0.00606 2.50040 R14 2.55359 0.00150 0.00000 0.00300 0.00300 2.55659 R15 2.19576 0.00151 0.00000 0.00120 0.00120 2.19695 R16 2.94923 0.00068 0.00000 0.00253 0.00253 2.95175 R17 2.92052 0.00042 0.00000 0.00150 0.00150 2.92202 R18 2.89755 0.00011 0.00000 0.00039 0.00039 2.89794 R19 2.89009 0.00028 0.00000 0.00095 0.00095 2.89105 R20 2.84139 0.00076 0.00000 0.00236 0.00236 2.84376 R21 2.07002 -0.00057 0.00000 -0.00167 -0.00167 2.06835 R22 2.06611 -0.00024 0.00000 -0.00070 -0.00070 2.06541 R23 2.06038 -0.00042 0.00000 -0.00120 -0.00120 2.05918 R24 2.63452 0.00041 0.00000 0.00090 0.00090 2.63542 R25 2.63804 0.00063 0.00000 0.00139 0.00139 2.63943 R26 2.06133 0.00005 0.00000 0.00013 0.00013 2.06146 R27 2.06568 -0.00007 0.00000 -0.00021 -0.00021 2.06547 R28 2.06574 -0.00012 0.00000 -0.00036 -0.00036 2.06539 R29 2.61575 0.00013 0.00000 0.00025 0.00025 2.61601 R30 2.62755 0.00026 0.00000 0.00058 0.00058 2.62813 R31 2.04914 -0.00008 0.00000 -0.00023 -0.00023 2.04890 R32 2.59387 -0.00004 0.00000 -0.00022 -0.00023 2.59365 R33 2.77692 0.00018 0.00000 0.00049 0.00049 2.77741 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00016 0.00000 0.00044 0.00044 2.04753 R36 2.61905 0.00014 0.00000 0.00029 0.00029 2.61934 R37 2.04857 0.00016 0.00000 0.00044 0.00044 2.04901 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04342 R39 2.04174 0.00029 0.00000 0.00079 0.00079 2.04253 R40 2.64811 0.00108 0.00000 0.00237 0.00237 2.65048 R41 2.64814 0.00142 0.00000 0.00311 0.00311 2.65126 R42 2.04310 0.00030 0.00000 0.00084 0.00084 2.04394 R43 2.61627 -0.00024 0.00000 -0.00048 -0.00048 2.61579 R44 2.05133 -0.00033 0.00000 -0.00094 -0.00094 2.05040 R45 2.61800 -0.00043 0.00000 -0.00091 -0.00091 2.61709 R46 2.04966 -0.00039 0.00000 -0.00110 -0.00110 2.04856 R47 2.64823 0.00111 0.00000 0.00245 0.00245 2.65068 R48 2.05015 -0.00005 0.00000 -0.00013 -0.00013 2.05002 R49 2.64650 0.00076 0.00000 0.00167 0.00167 2.64818 R50 2.05036 0.00003 0.00000 0.00007 0.00007 2.05043 R51 2.70157 -0.00105 0.00000 -0.00255 -0.00255 2.69903 A1 1.56032 0.00105 0.00000 0.00315 0.00315 1.56348 A2 1.87396 -0.00031 0.00000 -0.00190 -0.00190 1.87206 A3 2.09556 -0.00023 0.00000 -0.00057 -0.00057 2.09499 A4 1.90908 0.00062 0.00000 0.00197 0.00196 1.91105 A5 2.27737 -0.00039 0.00000 -0.00120 -0.00120 2.27617 A6 1.95873 -0.00073 0.00000 -0.00154 -0.00154 1.95719 A7 1.79064 0.00149 0.00000 0.00508 0.00508 1.79573 A8 1.78865 0.00130 0.00000 0.00719 0.00719 1.79584 A9 1.87348 0.00067 0.00000 0.00632 0.00632 1.87979 A10 1.90481 -0.00010 0.00000 -0.00014 -0.00015 1.90466 A11 1.93303 -0.00050 0.00000 -0.00511 -0.00511 1.92793 A12 1.91957 -0.00028 0.00000 -0.00016 -0.00017 1.91941 A13 1.90513 -0.00016 0.00000 -0.00125 -0.00124 1.90389 A14 1.92710 0.00037 0.00000 0.00049 0.00049 1.92759 A15 1.93693 0.00030 0.00000 0.00426 0.00422 1.94115 A16 1.96540 0.00031 0.00000 0.00583 0.00580 1.97120 A17 1.85632 -0.00017 0.00000 -0.00319 -0.00318 1.85314 A18 1.91796 -0.00011 0.00000 0.00247 0.00243 1.92039 A19 1.90852 -0.00033 0.00000 -0.00757 -0.00756 1.90096 A20 1.87610 -0.00004 0.00000 -0.00269 -0.00268 1.87342 A21 1.94500 -0.00052 0.00000 -0.00216 -0.00216 1.94285 A22 1.89565 -0.00035 0.00000 -0.00531 -0.00531 1.89034 A23 1.87947 0.00027 0.00000 0.00220 0.00220 1.88167 A24 1.88982 0.00059 0.00000 0.00376 0.00375 1.89357 A25 1.94423 0.00026 0.00000 0.00334 0.00334 1.94757 A26 1.90900 -0.00028 0.00000 -0.00215 -0.00216 1.90684 A27 2.15069 -0.00046 0.00000 -0.00191 -0.00192 2.14878 A28 2.10299 0.00045 0.00000 0.00173 0.00173 2.10472 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00093 0.00000 0.00662 0.00662 1.92254 A31 1.93131 0.00000 0.00000 -0.00033 -0.00034 1.93097 A32 1.92226 -0.00022 0.00000 -0.00188 -0.00188 1.92038 A33 1.90189 -0.00038 0.00000 -0.00146 -0.00147 1.90042 A34 1.89833 -0.00028 0.00000 -0.00103 -0.00103 1.89731 A35 1.89358 -0.00007 0.00000 -0.00204 -0.00205 1.89153 A36 1.98284 -0.00050 0.00000 -0.00142 -0.00143 1.98141 A37 2.11182 -0.00013 0.00000 -0.00087 -0.00090 2.11092 A38 2.18839 0.00062 0.00000 0.00212 0.00210 2.19049 A39 2.08245 -0.00007 0.00000 -0.00030 -0.00030 2.08215 A40 2.04216 0.00009 0.00000 0.00036 0.00035 2.04252 A41 2.15857 -0.00002 0.00000 -0.00006 -0.00007 2.15851 A42 2.13338 0.00005 0.00000 0.00043 0.00043 2.13381 A43 2.04931 0.00068 0.00000 0.00423 0.00422 2.05353 A44 2.10046 -0.00074 0.00000 -0.00462 -0.00462 2.09583 A45 1.99944 0.00023 0.00000 0.00099 0.00099 2.00042 A46 2.07244 0.00123 0.00000 0.00488 0.00487 2.07731 A47 2.21128 -0.00146 0.00000 -0.00584 -0.00584 2.20544 A48 2.05011 -0.00025 0.00000 -0.00121 -0.00121 2.04890 A49 2.11175 -0.00010 0.00000 -0.00082 -0.00082 2.11093 A50 2.12132 0.00036 0.00000 0.00203 0.00203 2.12335 A51 2.06917 -0.00046 0.00000 -0.00200 -0.00200 2.06717 A52 2.12364 -0.00012 0.00000 -0.00120 -0.00120 2.12244 A53 2.09038 0.00058 0.00000 0.00320 0.00320 2.09358 A54 1.93009 -0.00144 0.00000 -0.00591 -0.00592 1.92417 A55 2.14286 0.00046 0.00000 0.00131 0.00131 2.14417 A56 2.21022 0.00099 0.00000 0.00460 0.00461 2.21483 A57 1.92342 -0.00005 0.00000 -0.00117 -0.00118 1.92225 A58 2.10918 -0.00019 0.00000 -0.00078 -0.00077 2.10841 A59 2.25056 0.00024 0.00000 0.00194 0.00195 2.25251 A60 2.07039 -0.00020 0.00000 -0.00076 -0.00076 2.06963 A61 2.08713 -0.00048 0.00000 -0.00189 -0.00189 2.08524 A62 2.12566 0.00067 0.00000 0.00265 0.00265 2.12832 A63 2.12897 -0.00126 0.00000 -0.00507 -0.00507 2.12391 A64 2.08072 0.00115 0.00000 0.00455 0.00455 2.08526 A65 2.07349 0.00011 0.00000 0.00052 0.00052 2.07401 A66 2.00625 -0.00198 0.00000 -0.00830 -0.00830 1.99796 A67 2.12191 0.00080 0.00000 0.00298 0.00298 2.12489 A68 2.15501 0.00118 0.00000 0.00531 0.00531 2.16032 A69 2.10943 -0.00016 0.00000 -0.00056 -0.00056 2.10887 A70 2.09893 0.00031 0.00000 0.00172 0.00172 2.10065 A71 2.07479 -0.00015 0.00000 -0.00115 -0.00115 2.07364 A72 2.10742 0.00037 0.00000 0.00175 0.00175 2.10917 A73 2.06836 0.00066 0.00000 0.00440 0.00440 2.07276 A74 2.10740 -0.00103 0.00000 -0.00615 -0.00615 2.10125 A75 2.09296 -0.00052 0.00000 -0.00218 -0.00218 2.09078 A76 2.10259 -0.00040 0.00000 -0.00304 -0.00304 2.09955 A77 2.08763 0.00092 0.00000 0.00522 0.00522 2.09284 A78 2.09458 -0.00097 0.00000 -0.00428 -0.00428 2.09030 A79 2.10133 0.00002 0.00000 -0.00071 -0.00071 2.10062 A80 2.08727 0.00094 0.00000 0.00499 0.00499 2.09227 A81 2.08848 0.00116 0.00000 0.00475 0.00475 2.09323 A82 2.09534 -0.00034 0.00000 -0.00141 -0.00141 2.09394 A83 2.09936 -0.00082 0.00000 -0.00334 -0.00334 2.09602 A84 3.14030 0.00004 0.00000 0.00234 0.00234 3.14264 A85 3.14115 -0.00001 0.00000 -0.00037 -0.00037 3.14078 D1 0.00632 -0.00003 0.00000 -0.00048 -0.00048 0.00585 D2 3.13092 -0.00016 0.00000 -0.01073 -0.01071 3.12021 D3 -0.00505 0.00005 0.00000 0.00234 0.00234 -0.00271 D4 3.13116 0.00003 0.00000 0.00143 0.00143 3.13259 D5 -2.77765 -0.00048 0.00000 -0.02761 -0.02762 -2.80527 D6 -0.69782 -0.00048 0.00000 -0.02428 -0.02428 -0.72210 D7 1.42727 -0.00041 0.00000 -0.02704 -0.02703 1.40024 D8 3.09855 -0.00005 0.00000 -0.00155 -0.00157 3.09698 D9 0.00350 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-0.00398 -3.14099 D28 -0.00813 0.00000 0.00000 -0.00019 -0.00018 -0.00831 D29 3.13947 -0.00000 0.00000 0.00026 0.00026 3.13973 D30 -0.88945 -0.00022 0.00000 -0.05593 -0.05594 -0.94539 D31 1.26897 0.00009 0.00000 -0.04518 -0.04517 1.22380 D32 -2.96362 0.00011 0.00000 -0.04724 -0.04724 -3.01086 D33 -2.95978 -0.00035 0.00000 -0.05936 -0.05937 -3.01915 D34 -0.80135 -0.00003 0.00000 -0.04861 -0.04860 -0.84995 D35 1.24924 -0.00002 0.00000 -0.05067 -0.05068 1.19856 D36 1.20666 -0.00053 0.00000 -0.05908 -0.05909 1.14757 D37 -2.91811 -0.00021 0.00000 -0.04832 -0.04831 -2.96642 D38 -0.86752 -0.00020 0.00000 -0.05039 -0.05039 -0.91790 D39 1.17721 -0.00065 0.00000 -0.05141 -0.05142 1.12579 D40 -0.90664 -0.00029 0.00000 -0.04598 -0.04598 -0.95262 D41 -3.00648 -0.00049 0.00000 -0.04780 -0.04780 -3.05428 D42 -3.05502 -0.00006 0.00000 -0.04394 -0.04394 -3.09896 D43 1.14432 0.00030 0.00000 -0.03850 -0.03850 1.10582 D44 -0.95553 0.00011 0.00000 -0.04032 -0.04033 -0.99585 D45 -0.95147 -0.00020 0.00000 -0.04528 -0.04528 -0.99675 D46 -3.03532 0.00016 0.00000 -0.03984 -0.03984 -3.07516 D47 1.14802 -0.00004 0.00000 -0.04166 -0.04166 1.10636 D48 -3.07255 -0.00008 0.00000 -0.07103 -0.07103 3.13961 D49 0.07871 -0.00007 0.00000 -0.07084 -0.07084 0.00787 D50 1.15157 -0.00050 0.00000 -0.07495 -0.07495 1.07662 D51 -1.98035 -0.00050 0.00000 -0.07477 -0.07477 -2.05512 D52 -0.96060 -0.00028 0.00000 -0.07426 -0.07426 -1.03486 D53 2.19066 -0.00028 0.00000 -0.07408 -0.07408 2.11659 D54 1.12121 0.00028 0.00000 0.01048 0.01049 1.13170 D55 -0.97864 0.00016 0.00000 0.00823 0.00823 -0.97041 D56 -3.07223 0.00038 0.00000 0.01220 0.01220 -3.06003 D57 -1.06412 -0.00025 0.00000 -0.00184 -0.00184 -1.06596 D58 3.11922 -0.00038 0.00000 -0.00409 -0.00409 3.11512 D59 1.02562 -0.00016 0.00000 -0.00012 -0.00012 1.02550 D60 -3.11952 0.00006 0.00000 0.00447 0.00447 -3.11504 D61 1.06382 -0.00007 0.00000 0.00222 0.00222 1.06603 D62 -1.02978 0.00015 0.00000 0.00619 0.00619 -1.02359 D63 1.93447 -0.00012 0.00000 0.00069 0.00069 1.93516 D64 -1.22622 -0.00028 0.00000 -0.01087 -0.01088 -1.23710 D65 -2.17980 0.00041 0.00000 0.01229 0.01230 -2.16751 D66 0.94269 0.00026 0.00000 0.00072 0.00073 0.94342 D67 -0.10438 -0.00007 0.00000 0.00299 0.00300 -0.10139 D68 3.01811 -0.00022 0.00000 -0.00857 -0.00857 3.00954 D69 0.00455 -0.00017 0.00000 -0.00758 -0.00758 -0.00303 D70 -3.13730 -0.00003 0.00000 -0.00120 -0.00121 -3.13851 D71 3.13685 -0.00018 0.00000 -0.00775 -0.00774 3.12911 D72 -0.00500 -0.00003 0.00000 -0.00137 -0.00137 -0.00637 D73 3.13627 0.00003 0.00000 0.00168 0.00168 3.13796 D74 0.00402 -0.00008 0.00000 -0.00343 -0.00344 0.00058 D75 0.00370 0.00004 0.00000 0.00186 0.00187 0.00557 D76 -3.12855 -0.00007 0.00000 -0.00324 -0.00326 -3.13180 D77 -3.13945 0.00015 0.00000 0.00662 0.00662 -3.13283 D78 0.00249 0.00012 0.00000 0.00536 0.00536 0.00784 D79 0.00240 0.00001 0.00000 0.00038 0.00038 0.00278 D80 -3.13885 -0.00002 0.00000 -0.00088 -0.00088 -3.13973 D81 0.00004 -0.00003 0.00000 -0.00137 -0.00137 -0.00133 D82 -3.14146 -0.00003 0.00000 -0.00114 -0.00113 3.14060 D83 3.13202 0.00009 0.00000 0.00393 0.00392 3.13594 D84 -0.00947 0.00010 0.00000 0.00417 0.00416 -0.00532 D85 0.00311 -0.00007 0.00000 -0.00378 -0.00378 -0.00067 D86 -3.13254 -0.00005 0.00000 -0.00276 -0.00276 -3.13530 D87 3.13681 0.00001 0.00000 0.00061 0.00060 3.13741 D88 0.00116 0.00003 0.00000 0.00163 0.00163 0.00278 D89 -3.02455 0.00000 0.00000 -0.00061 -0.00061 -3.02516 D90 0.11840 -0.00001 0.00000 -0.00116 -0.00116 0.11724 D91 0.12524 -0.00007 0.00000 -0.00516 -0.00516 0.12008 D92 -3.01500 -0.00008 0.00000 -0.00570 -0.00570 -3.02070 D93 3.14118 0.00002 0.00000 0.00075 0.00075 -3.14125 D94 0.00172 0.00000 0.00000 0.00020 0.00020 0.00192 D95 -0.00075 0.00005 0.00000 0.00202 0.00202 0.00126 D96 -3.14021 0.00003 0.00000 0.00147 0.00147 -3.13874 D97 3.14085 -0.00001 0.00000 -0.00027 -0.00027 3.14058 D98 -0.00289 0.00001 0.00000 0.00028 0.00028 -0.00261 D99 -0.00083 -0.00001 0.00000 -0.00050 -0.00051 -0.00134 D100 3.13861 0.00000 0.00000 0.00005 0.00005 3.13866 D101 -3.13432 -0.00002 0.00000 -0.00106 -0.00106 -3.13538 D102 0.01746 -0.00006 0.00000 -0.00280 -0.00280 0.01466 D103 0.00592 -0.00001 0.00000 -0.00052 -0.00051 0.00541 D104 -3.12548 -0.00005 0.00000 -0.00226 -0.00226 -3.12774 D105 3.13512 0.00003 0.00000 0.00151 0.00152 3.13663 D106 -0.00462 0.00003 0.00000 0.00164 0.00164 -0.00298 D107 -0.00517 0.00002 0.00000 0.00099 0.00099 -0.00418 D108 3.13828 0.00003 0.00000 0.00112 0.00112 3.13940 D109 -0.00261 -0.00001 0.00000 -0.00033 -0.00033 -0.00294 D110 -3.13966 -0.00002 0.00000 -0.00078 -0.00078 -3.14044 D111 3.12893 0.00003 0.00000 0.00140 0.00140 3.13033 D112 -0.00812 0.00002 0.00000 0.00095 0.00095 -0.00717 D113 0.00112 -0.00001 0.00000 -0.00062 -0.00062 0.00050 D114 -3.13944 -0.00000 0.00000 0.00001 0.00000 -3.13943 D115 3.14081 -0.00002 0.00000 -0.00074 -0.00073 3.14008 D116 0.00026 -0.00000 0.00000 -0.00011 -0.00011 0.00015 D117 -0.00153 0.00002 0.00000 0.00071 0.00071 -0.00082 D118 -3.14100 0.00000 0.00000 -0.00003 -0.00003 -3.14103 D119 3.13555 0.00002 0.00000 0.00113 0.00114 3.13669 D120 -0.00392 0.00001 0.00000 0.00040 0.00040 -0.00352 D121 0.00227 -0.00000 0.00000 -0.00024 -0.00024 0.00204 D122 -3.14145 0.00001 0.00000 0.00050 0.00050 -3.14094 D123 -3.14035 -0.00002 0.00000 -0.00086 -0.00086 -3.14121 D124 -0.00088 -0.00000 0.00000 -0.00012 -0.00012 -0.00100 Item Value Threshold Converged? Maximum Force 0.003622 0.000002 NO RMS Force 0.000620 0.000001 NO Maximum Displacement 0.433384 0.000006 NO RMS Displacement 0.076532 0.000004 NO Predicted change in Energy=-3.371394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764919 -1.691766 2.600297 2 9 0 -3.566893 -1.245259 1.707973 3 9 0 -6.976839 -1.146989 -1.489484 4 8 0 -0.864793 0.293153 -1.215753 5 7 0 -2.119147 2.052937 0.727934 6 7 0 1.540310 -1.018935 0.255284 7 7 0 -1.741606 2.750023 -0.364859 8 7 0 -3.470456 3.769453 0.652109 9 7 0 8.618932 0.949255 -1.720063 10 6 0 -1.561593 -0.206810 -0.104553 11 6 0 -0.893515 -1.557513 0.306681 12 6 0 -1.458546 0.808626 1.057001 13 6 0 -3.030376 -0.462736 -0.463533 14 6 0 -0.824654 -2.524213 -0.877071 15 6 0 0.475493 -1.376626 0.904737 16 6 0 -3.961055 -0.963387 0.446470 17 6 0 -3.501651 -0.207982 -1.753436 18 6 0 2.650106 -0.964665 1.068194 19 6 0 -5.288376 -1.202025 0.133993 20 6 0 -4.825089 -0.431420 -2.117807 21 6 0 -3.150894 2.672774 1.319878 22 6 0 2.415961 -1.299649 2.378430 23 6 0 -5.698604 -0.925456 -1.161692 24 6 0 3.939881 -0.564334 0.488226 25 6 0 -2.585179 3.768733 -0.370921 26 6 0 5.130068 -0.621915 1.228058 27 6 0 3.989258 -0.111045 -0.838596 28 6 0 6.334051 -0.233506 0.666259 29 6 0 5.188258 0.278783 -1.411650 30 6 0 6.369769 0.220751 -0.660345 31 6 0 7.610056 0.621822 -1.244098 32 1 0 -1.533457 -1.990695 1.081797 33 1 0 -0.401894 1.019026 1.240842 34 1 0 -1.911876 0.421655 1.969212 35 1 0 -0.169146 -2.123810 -1.651672 36 1 0 -1.818742 -2.683698 -1.302508 37 1 0 -0.431099 -3.489788 -0.549457 38 1 0 -1.064735 1.246529 -1.278043 39 1 0 -2.794399 0.173028 -2.481577 40 1 0 -5.974573 -1.590591 0.877053 41 1 0 -5.179881 -0.229042 -3.122220 42 1 0 -3.622709 2.298915 2.218156 43 1 0 3.108478 -1.330580 3.207720 44 1 0 -2.550182 4.532070 -1.136404 45 1 0 5.122438 -0.980694 2.252019 46 1 0 3.068990 -0.068964 -1.409998 47 1 0 7.249609 -0.282601 1.246072 48 1 0 5.216980 0.629978 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445246 0.000000 3 F 8.772566 4.675587 0.000000 4 O 4.599794 4.268048 6.285384 0.000000 5 N 5.083933 3.732900 6.225243 2.906572 0.000000 6 N 2.559887 5.314608 8.694966 3.109670 4.801189 7 N 5.899518 4.857014 6.622624 2.743908 1.350060 8 N 7.180443 5.125572 6.407226 4.728959 2.185913 9 N 9.344840 12.847633 15.737709 9.519760 11.068746 10 C 3.864450 2.895662 5.668056 1.403659 2.471913 11 C 2.833567 3.034481 6.356223 2.396580 3.836010 12 C 3.684769 3.014521 6.384401 2.404925 1.446716 13 C 5.030094 2.369733 4.134652 2.413908 2.928915 14 C 3.913030 3.979706 6.334128 2.837934 5.020165 15 C 1.748716 4.123510 7.830855 3.013471 4.304104 16 C 5.244459 1.351372 3.588395 3.732120 3.545428 17 C 6.273774 3.614077 3.609479 2.737382 3.630464 18 C 2.535734 6.256128 9.962582 4.376418 5.653978 19 C 6.554761 2.332978 2.342992 4.860603 4.581654 20 C 7.422747 4.108769 2.353053 4.125852 4.646761 21 C 6.001856 3.959123 6.092698 4.161524 1.341305 22 C 1.711409 6.020550 10.159171 5.120402 5.876323 23 C 7.517774 3.589072 1.338062 4.985345 5.025338 24 C 3.976472 7.635647 11.109707 5.169499 6.604497 25 C 7.061753 5.515948 6.685970 3.969021 2.090126 26 C 4.699164 8.732468 12.419256 6.538189 7.743130 27 C 4.972025 8.053998 11.034135 4.885430 6.667041 28 C 6.073076 10.006873 13.515231 7.459403 8.757178 29 C 6.288459 9.418463 12.248612 6.056237 7.818159 30 C 6.760463 10.319660 13.442103 7.256212 8.794653 31 C 8.184618 11.710035 14.695796 8.481267 10.029676 32 H 2.770873 2.254470 6.078958 3.307841 4.101123 33 H 3.249303 3.919493 7.441519 2.603080 2.069059 34 H 3.468437 2.363457 6.330645 3.355130 2.060294 35 H 4.374744 4.858370 6.879330 2.552580 5.187509 36 H 4.784468 3.766715 5.385387 3.127170 5.162233 37 H 3.818939 4.468457 7.015630 3.865577 5.933214 38 H 5.198340 4.624510 6.381741 0.976106 2.405415 39 H 6.478553 4.490057 4.496610 2.310870 3.780341 40 H 6.957051 2.570331 2.608029 5.834225 5.306773 41 H 8.380180 5.192802 2.595672 4.746293 5.422104 42 H 5.943302 3.581141 6.072153 4.839515 2.131189 43 H 2.447792 6.842302 11.127041 6.163643 6.702655 44 H 7.980537 6.519334 7.209139 4.562373 3.131717 45 H 4.428870 8.710365 12.665662 7.035273 7.997893 46 H 4.901500 7.425656 10.103818 3.955187 5.999165 47 H 6.772804 10.869075 14.512831 8.499152 9.669374 48 H 7.112987 9.892474 12.359057 6.212488 8.115784 6 7 8 9 10 6 N 0.000000 7 N 5.035930 0.000000 8 N 6.942183 2.249974 0.000000 9 N 7.608066 10.602834 12.638593 0.000000 10 C 3.226583 2.973722 4.475149 10.372534 0.000000 11 C 2.493233 4.441294 5.927606 10.043816 1.562000 12 C 3.602203 2.422980 3.602529 10.454063 1.546265 13 C 4.660175 3.463016 4.398835 11.801651 1.533521 14 C 3.023432 5.377799 6.996348 10.097372 2.551514 15 C 1.297523 4.853517 6.489720 8.866504 2.556728 16 C 5.504967 4.401548 4.762641 12.907678 2.575549 17 C 5.487620 3.711563 4.648398 12.175749 2.546103 18 C 1.376741 5.927873 7.748953 6.860346 4.437127 19 C 6.832217 5.333584 5.318728 14.194321 3.864747 20 C 6.818727 4.764690 5.211026 13.520583 3.841099 21 C 6.063784 2.197817 1.323156 12.277645 3.584255 22 C 2.313723 6.419567 7.957757 7.767372 4.814608 23 C 7.376885 5.459113 5.504242 14.450542 4.329994 24 C 2.453337 6.632647 8.586132 5.390827 5.544856 25 C 6.350871 1.322658 1.352888 11.631928 4.113833 26 C 3.740357 7.818392 9.673926 4.830339 6.835678 27 C 2.831640 6.422845 8.539777 4.830642 5.599995 28 C 4.875013 8.670691 10.590196 3.509151 7.933225 29 C 4.215480 7.431407 9.561235 3.509156 6.892373 30 C 5.069406 8.501702 10.542574 2.590840 7.962300 31 C 6.463904 9.630986 11.673943 1.162577 9.279243 32 H 3.327985 4.960902 6.092282 10.934566 2.142538 33 H 2.982745 2.714674 4.162635 9.494584 2.158162 34 H 4.114662 3.301238 3.920673 11.170812 2.195033 35 H 2.789170 5.280414 7.136989 9.310141 2.829731 36 H 4.059727 5.514568 6.942035 11.059736 2.763367 37 H 3.261775 6.378616 7.961032 10.147832 3.500558 38 H 3.777523 1.884821 3.984736 9.698307 1.932909 39 H 5.263163 3.497109 4.817812 11.465015 2.704501 40 H 7.562199 6.188803 5.920411 15.038824 4.727874 41 H 7.562568 5.319738 5.758095 13.919831 4.711562 42 H 6.443427 3.227075 2.153641 12.930155 3.990217 43 H 3.357551 7.275847 8.707690 7.736007 5.834688 44 H 7.034386 2.103514 2.151109 11.744204 4.949647 45 H 4.101226 8.239017 9.947937 5.632727 7.129418 46 H 2.452035 5.672815 7.858122 5.651086 4.813054 47 H 5.841228 9.624648 11.475702 3.491486 8.914439 48 H 4.846644 7.563989 9.740425 3.491487 7.217596 11 12 13 14 15 11 C 0.000000 12 C 2.545752 0.000000 13 C 2.521496 2.529631 0.000000 14 C 1.529876 3.905159 3.047280 0.000000 15 C 1.504850 2.922160 3.872787 2.486399 0.000000 16 C 3.127672 3.126553 1.394604 3.744991 4.479257 17 C 3.587157 3.620266 1.396728 3.646815 4.924357 18 C 3.672686 4.475009 5.904744 4.276705 2.219317 19 C 4.412596 4.422924 2.449929 4.763954 5.817794 20 C 4.754314 4.790692 2.441024 4.682167 6.174574 21 C 4.900781 2.531441 3.609224 6.103004 5.451666 22 C 3.912962 4.604650 6.199982 4.753886 2.437850 23 C 5.064039 5.089963 2.796601 5.137356 6.526343 24 C 4.937720 5.599244 7.035670 5.329723 3.582636 25 C 5.629367 3.474262 4.255832 6.554144 6.121253 26 C 6.165049 6.744297 8.335446 6.596136 4.726435 27 C 5.219713 5.841032 7.038439 5.385035 4.121583 28 C 7.356630 7.871676 9.435119 7.673086 5.973800 29 C 6.581232 7.110202 8.306306 6.655650 5.506013 30 C 7.540070 8.036006 9.427016 7.703344 6.304251 31 C 8.914322 9.357858 10.724008 9.009804 7.714485 32 H 1.094522 2.800433 2.638840 2.150398 2.108154 33 H 2.784404 1.092968 3.465463 4.149557 2.573310 34 H 2.778161 1.089671 2.819830 4.238104 3.172768 35 H 2.163458 4.195074 3.515321 1.090880 2.740269 36 H 2.171135 4.230054 2.665447 1.092998 3.441495 37 H 2.163443 4.702416 3.990823 1.092955 2.720670 38 H 3.225418 2.408168 2.729241 3.799594 3.744031 39 H 3.792429 3.835364 2.128938 3.705326 4.955880 40 H 5.113078 5.116945 3.426007 5.519988 6.453674 41 H 5.647578 5.691307 3.426894 5.410777 7.036803 42 H 5.096496 2.872776 3.894744 6.377468 5.659499 43 H 4.948078 5.482654 7.205330 5.794808 3.498351 44 H 6.473799 4.457211 5.062749 7.268826 6.945045 45 H 6.348917 6.923806 8.608768 6.895038 4.854485 46 H 4.567736 5.230185 6.184910 4.633866 3.714055 47 H 8.295681 8.778296 10.422730 8.644436 6.870374 48 H 7.046694 7.537159 8.550494 6.991880 6.138505 16 17 18 19 20 16 C 0.000000 17 C 2.370923 0.000000 18 C 6.640331 6.810160 0.000000 19 C 1.384330 2.782606 7.996785 0.000000 20 C 2.757727 1.390747 8.143310 2.424679 0.000000 21 C 3.826339 4.226943 6.851708 4.581399 4.925102 22 C 6.671723 7.299465 1.372500 8.025201 8.567542 23 C 2.367847 2.385693 8.641463 1.386930 1.386094 24 C 7.911117 7.780002 1.469744 9.257044 9.145150 25 C 4.995410 4.308774 7.203077 5.680726 5.070512 26 C 9.131046 9.141511 2.508634 10.491781 10.504106 27 C 8.098479 7.547188 2.481501 9.392053 8.912448 28 C 10.323287 10.128999 3.777247 11.674851 11.502895 29 C 9.418362 8.710240 3.760054 10.693067 10.063308 30 C 10.457206 9.941006 4.269538 11.771475 11.308155 31 C 11.800912 11.154284 5.697784 13.099432 12.510217 32 H 2.711501 3.884637 4.307566 3.952183 4.848056 33 H 4.150737 4.481043 3.644110 5.480501 5.740119 34 H 2.904517 4.096576 4.852360 4.171944 5.090999 35 H 4.486353 3.845302 4.085275 5.499528 4.975869 36 H 3.256977 3.027324 5.342837 4.036986 3.843903 37 H 4.453669 4.652753 4.299636 5.412403 5.578574 38 H 4.030675 2.877527 4.918765 5.082166 4.202497 39 H 3.350519 1.084234 6.598322 3.866768 2.149741 40 H 2.152450 3.866060 8.649474 1.083507 3.410891 41 H 3.841920 2.165749 8.911196 3.400204 1.084288 42 H 3.727729 4.698162 7.163907 4.401677 5.263176 43 H 7.598528 8.340690 2.218461 8.942678 9.597458 44 H 5.890340 4.873820 7.881455 6.480082 5.547485 45 H 9.261218 9.540213 2.741190 10.626386 10.878896 46 H 7.325845 6.581079 2.668180 8.573990 7.934031 47 H 11.259744 11.162088 4.653201 12.620742 12.535396 48 H 9.751647 8.785509 4.628638 10.969653 10.103077 21 22 23 24 25 21 C 0.000000 22 C 6.920300 0.000000 23 C 5.059276 8.861075 0.000000 24 C 7.838979 2.536906 9.785347 0.000000 25 C 2.092836 7.632748 5.688070 7.879721 0.000000 26 C 8.912785 3.024740 11.093384 1.402573 9.019953 27 C 7.961810 3.773235 9.727401 1.402985 7.648177 28 C 9.941723 4.406770 12.190364 2.423467 9.830886 29 C 9.095818 4.953967 10.956114 2.424629 8.584241 30 C 10.028795 5.213288 12.133044 2.799988 9.636547 31 C 11.250708 6.617658 13.398556 4.228251 10.705527 32 H 4.941733 4.213871 4.849374 5.687201 6.032207 33 H 3.209070 3.822391 6.132562 4.682357 3.863341 34 H 2.650346 4.675524 5.094759 6.116253 4.139141 35 H 6.381861 4.858369 5.679000 4.888275 6.496123 36 H 6.110919 5.779067 4.261991 6.392196 6.564233 37 H 6.990627 4.634111 5.890436 5.361020 7.573511 38 H 3.624283 5.654031 5.118964 5.607594 3.081580 39 H 4.563647 7.275734 3.373895 7.396888 4.174654 40 H 5.132790 8.528766 2.162185 9.975008 6.462800 41 H 5.680631 9.439289 2.144233 9.814163 5.503121 42 H 1.081334 7.031421 5.111680 8.269438 3.152801 43 H 7.666193 1.080860 9.839745 2.945167 8.439632 44 H 3.138656 8.427668 6.300618 8.410331 1.081607 45 H 9.092015 2.728136 11.346868 2.163969 9.425722 46 H 7.325047 4.036487 8.812828 2.146415 6.912107 47 H 10.812500 5.067620 13.185856 3.407052 10.758765 48 H 9.397610 5.896272 11.099460 3.408734 8.660126 26 27 28 29 30 26 C 0.000000 27 C 2.415263 0.000000 28 C 1.384217 2.788842 0.000000 29 C 2.789750 1.384904 2.427548 0.000000 30 C 2.411019 2.410124 1.402678 1.401355 0.000000 31 C 3.716017 3.716410 2.451376 2.451704 1.428264 32 H 6.804228 6.141774 8.072055 7.519925 8.389669 33 H 5.770221 4.988320 6.875459 6.231651 7.078642 34 H 7.157327 6.556748 8.373902 7.865275 8.691409 35 H 6.215320 4.690910 7.158046 5.876380 7.016916 36 H 7.677283 6.369194 8.737707 7.608302 8.712056 37 H 6.504678 5.571272 7.605827 6.820754 7.748046 38 H 6.938819 5.251568 7.791845 6.328847 7.530314 39 H 8.785812 6.985563 9.664509 8.054734 9.343508 40 H 11.152335 10.218143 12.385004 11.547360 12.570892 41 H 11.197067 9.449972 12.121189 10.520564 11.817681 42 H 9.280228 8.549484 10.390313 9.741127 10.604440 43 H 2.916863 4.316911 4.250519 5.315460 5.291935 44 H 9.546752 8.025676 10.241577 8.834572 9.918651 45 H 1.085024 3.404746 2.130946 3.874673 3.388388 46 H 3.393102 1.084050 3.872795 2.147610 3.397213 47 H 2.146605 3.873650 1.084822 3.409957 2.159145 48 H 3.874777 2.148052 3.410152 1.085040 2.157782 31 32 33 34 35 31 C 0.000000 32 H 9.789733 0.000000 33 H 8.397859 3.219341 0.000000 34 H 10.051499 2.598104 1.779726 0.000000 35 H 8.259576 3.057928 4.277643 4.756817 0.000000 36 H 9.991602 2.499311 4.710229 4.511768 1.776671 37 H 9.058038 2.474563 4.851333 4.882191 1.774653 38 H 8.697322 4.033382 2.614554 3.455825 3.507259 39 H 10.487395 4.355377 4.505130 4.544247 3.585549 40 H 13.926098 4.463800 6.164187 4.663416 6.354664 41 H 12.955069 5.837259 6.589624 6.084895 5.555189 42 H 11.873283 4.904797 3.600959 2.552062 6.816389 43 H 6.625313 5.148093 4.659610 5.459687 5.914873 44 H 10.887244 6.964239 4.754778 5.191127 7.087706 45 H 4.580299 6.833042 5.961510 7.178311 6.674307 46 H 4.596302 5.575358 4.500856 6.038940 3.842697 47 H 2.673733 8.949124 7.761427 9.216926 8.174649 48 H 2.674322 8.051364 6.727265 8.383702 6.100150 36 37 38 39 40 36 H 0.000000 37 H 1.772687 0.000000 38 H 4.001976 4.833739 0.000000 39 H 3.240832 4.768070 2.364876 0.000000 40 H 4.818329 6.030919 6.066316 4.950177 0.000000 41 H 4.542460 6.308923 4.744758 2.502521 4.298783 42 H 6.362060 7.166249 4.458043 5.224268 4.738995 43 H 6.815467 5.595281 6.646748 8.335040 9.380908 44 H 7.254647 8.317766 3.608517 4.568411 7.298455 45 H 7.982160 6.707130 7.463442 9.295930 11.198489 46 H 5.544215 4.969225 4.340002 5.965415 9.451560 47 H 9.720881 8.514884 8.822568 10.723109 13.293833 48 H 7.859447 7.241507 6.417578 8.024519 11.881522 41 42 43 44 45 41 H 0.000000 42 H 6.110235 0.000000 43 H 10.487060 7.711118 0.000000 44 H 5.790248 4.170177 9.233770 0.000000 45 H 11.644106 9.339945 2.256506 10.036985 0.000000 46 H 8.426221 7.971774 4.787124 7.267700 4.296309 47 H 13.174865 11.216794 4.700563 11.175560 2.454409 48 H 10.454710 10.129369 6.337379 8.789139 4.959674 46 47 48 46 H 0.000000 47 H 4.957613 0.000000 48 H 2.481718 4.305332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2716366 0.0628281 0.0597028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.4060048083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.010899 -0.010719 -0.011597 Rot= 0.999999 0.000855 0.000181 -0.000696 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3544 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2823. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3056 1652. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75016745 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000093725 -0.000004047 -0.000339580 2 9 -0.000536981 0.001046140 -0.000223696 3 9 -0.000754072 -0.000153774 -0.000197572 4 8 0.000721917 -0.002530672 0.000154006 5 7 -0.000450225 0.000671098 0.000001738 6 7 0.000826741 0.000454596 -0.000487153 7 7 -0.000214454 0.000037073 -0.000440573 8 7 -0.000921842 0.001523584 0.000141668 9 7 0.000155639 0.000015458 -0.000022716 10 6 -0.000152260 -0.001037741 -0.000240958 11 6 -0.000070671 0.000657599 0.000098324 12 6 0.000751687 -0.000689279 -0.000616786 13 6 -0.000165751 0.000244210 -0.000248478 14 6 0.000215408 0.000387212 0.000158672 15 6 -0.000413445 -0.000017562 0.000480734 16 6 0.000248457 -0.000363866 0.000877272 17 6 0.000260384 0.000536371 0.000722838 18 6 -0.000218571 -0.000250391 -0.000502525 19 6 -0.000468746 -0.000025956 -0.000283531 20 6 -0.000551050 0.000012909 -0.000132595 21 6 0.000730981 0.000011785 -0.001321799 22 6 -0.000211709 0.000000566 0.000264103 23 6 0.001221152 0.000254678 0.000399467 24 6 -0.000355492 0.000069936 -0.000295409 25 6 -0.000582095 -0.001067148 0.001853960 26 6 -0.000118877 -0.000021786 0.000034427 27 6 -0.000151010 -0.000350023 0.000831827 28 6 0.000239048 0.000136997 -0.000309066 29 6 0.000303645 0.000149178 -0.000266294 30 6 -0.000024582 -0.000114216 0.000347068 31 6 -0.000128347 0.000035652 -0.000107666 32 1 0.000526597 -0.000014621 -0.000447340 33 1 0.000029757 0.000002660 0.000352291 34 1 -0.000463656 -0.000233893 0.000199839 35 1 0.000052033 -0.000099600 -0.000305965 36 1 0.000111074 -0.000043159 -0.000005767 37 1 0.000090932 -0.000019719 -0.000053328 38 1 0.000838415 0.001209035 0.000289518 39 1 -0.000353515 -0.000463710 -0.000355403 40 1 0.000066815 -0.000030663 -0.000012729 41 1 0.000122439 0.000004196 0.000050560 42 1 0.000005790 0.000150321 -0.000110369 43 1 -0.000182458 0.000020888 0.000034901 44 1 -0.000048556 -0.000142112 0.000148759 45 1 0.000052801 0.000047724 -0.000079578 46 1 -0.000034169 0.000045115 -0.000124099 47 1 -0.000064206 -0.000006493 -0.000023958 48 1 -0.000028698 -0.000044549 0.000112960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530672 RMS 0.000496980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127938 RMS 0.000511025 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.74D-05 DEPred=-3.37D-04 R=-1.11D-01 Trust test=-1.11D-01 RLast= 2.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00621 0.00719 Eigenvalues --- 0.01081 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01791 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02181 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02372 0.02404 Eigenvalues --- 0.02498 0.02543 0.02574 0.03710 0.04585 Eigenvalues --- 0.04835 0.05030 0.05432 0.05616 0.05689 Eigenvalues --- 0.05776 0.06469 0.06926 0.09240 0.12694 Eigenvalues --- 0.14605 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16891 Eigenvalues --- 0.16950 0.17842 0.18357 0.21563 0.22050 Eigenvalues --- 0.22361 0.22701 0.23336 0.23618 0.23790 Eigenvalues --- 0.23945 0.24078 0.24565 0.24663 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26396 0.27558 0.28034 0.29197 Eigenvalues --- 0.29472 0.29841 0.32018 0.33315 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34719 0.34823 Eigenvalues --- 0.35320 0.35398 0.35409 0.35435 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35865 Eigenvalues --- 0.35940 0.38819 0.40954 0.41656 0.42415 Eigenvalues --- 0.42836 0.43090 0.44618 0.45459 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47685 Eigenvalues --- 0.47790 0.48126 0.48241 0.48971 0.52062 Eigenvalues --- 0.52233 0.53708 0.55377 0.56697 0.58417 Eigenvalues --- 0.60954 0.65043 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.32545040D-04. DidBck=T Rises=T En-DIIS coefs: 0.48623 0.51377 Iteration 1 RMS(Cart)= 0.06500852 RMS(Int)= 0.00100155 Iteration 2 RMS(Cart)= 0.00188449 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30459 -0.00040 0.00145 -0.00329 -0.00185 3.30275 R2 3.23409 -0.00034 0.00165 -0.00357 -0.00192 3.23218 R3 2.55372 -0.00058 0.00172 -0.00370 -0.00198 2.55174 R4 2.52857 0.00079 -0.00200 0.00435 0.00236 2.53093 R5 2.65253 -0.00005 -0.00280 0.00518 0.00238 2.65491 R6 1.84457 0.00099 -0.00002 0.00092 0.00089 1.84547 R7 2.55124 -0.00059 -0.00148 0.00230 0.00081 2.55206 R8 2.73390 0.00165 -0.00061 0.00311 0.00249 2.73639 R9 2.53470 0.00021 0.00194 -0.00343 -0.00149 2.53321 R10 2.45196 0.00066 -0.00192 0.00404 0.00212 2.45408 R11 2.60166 -0.00036 -0.00156 0.00259 0.00103 2.60269 R12 2.49946 0.00045 0.00077 -0.00108 -0.00032 2.49914 R13 2.50040 -0.00016 -0.00311 0.00567 0.00255 2.50296 R14 2.55659 -0.00078 -0.00154 0.00219 0.00065 2.55724 R15 2.19695 0.00015 -0.00061 0.00120 0.00059 2.19754 R16 2.95175 -0.00086 -0.00130 0.00093 -0.00037 2.95138 R17 2.92202 0.00022 -0.00077 0.00180 0.00103 2.92305 R18 2.89794 0.00056 -0.00020 0.00125 0.00106 2.89899 R19 2.89105 0.00003 -0.00049 0.00096 0.00047 2.89152 R20 2.84376 -0.00038 -0.00121 0.00172 0.00050 2.84426 R21 2.06835 -0.00062 0.00086 -0.00244 -0.00158 2.06677 R22 2.06541 0.00009 0.00036 -0.00055 -0.00019 2.06522 R23 2.05918 0.00044 0.00062 -0.00057 0.00005 2.05923 R24 2.63542 0.00054 -0.00046 0.00142 0.00096 2.63638 R25 2.63943 -0.00003 -0.00072 0.00132 0.00061 2.64004 R26 2.06146 0.00021 -0.00007 0.00040 0.00034 2.06180 R27 2.06547 -0.00009 0.00011 -0.00033 -0.00022 2.06525 R28 2.06539 0.00004 0.00018 -0.00029 -0.00011 2.06528 R29 2.61601 0.00019 -0.00013 0.00044 0.00031 2.61632 R30 2.62813 0.00019 -0.00030 0.00073 0.00043 2.62857 R31 2.04890 -0.00015 0.00012 -0.00042 -0.00030 2.04860 R32 2.59365 0.00032 0.00012 0.00007 0.00018 2.59383 R33 2.77741 -0.00020 -0.00025 0.00022 -0.00003 2.77738 R34 2.62092 -0.00036 -0.00004 -0.00030 -0.00034 2.62058 R35 2.04753 -0.00004 -0.00023 0.00037 0.00014 2.04767 R36 2.61934 -0.00028 -0.00015 -0.00003 -0.00018 2.61916 R37 2.04901 -0.00009 -0.00022 0.00031 0.00008 2.04909 R38 2.04342 -0.00015 0.00007 -0.00032 -0.00025 2.04317 R39 2.04253 -0.00009 -0.00041 0.00064 0.00024 2.04277 R40 2.65048 0.00009 -0.00122 0.00236 0.00115 2.65162 R41 2.65126 -0.00054 -0.00160 0.00242 0.00082 2.65208 R42 2.04394 -0.00020 -0.00043 0.00054 0.00011 2.04405 R43 2.61579 0.00024 0.00025 -0.00023 0.00002 2.61581 R44 2.05040 -0.00009 0.00048 -0.00101 -0.00053 2.04987 R45 2.61709 0.00030 0.00047 -0.00059 -0.00012 2.61697 R46 2.04856 0.00009 0.00056 -0.00093 -0.00036 2.04819 R47 2.65068 -0.00029 -0.00126 0.00206 0.00080 2.65148 R48 2.05002 -0.00007 0.00007 -0.00021 -0.00015 2.04987 R49 2.64818 -0.00008 -0.00086 0.00152 0.00066 2.64884 R50 2.05043 -0.00012 -0.00004 -0.00009 -0.00013 2.05030 R51 2.69903 0.00009 0.00131 -0.00234 -0.00103 2.69800 A1 1.56348 -0.00005 -0.00162 0.00288 0.00126 1.56474 A2 1.87206 0.00063 0.00098 -0.00001 0.00097 1.87303 A3 2.09499 0.00188 0.00029 0.00293 0.00322 2.09822 A4 1.91105 -0.00062 -0.00101 0.00070 -0.00030 1.91074 A5 2.27617 -0.00126 0.00062 -0.00347 -0.00286 2.27331 A6 1.95719 -0.00041 0.00079 -0.00215 -0.00136 1.95584 A7 1.79573 -0.00054 -0.00261 0.00381 0.00120 1.79692 A8 1.79584 -0.00158 -0.00369 0.00366 -0.00003 1.79581 A9 1.87979 -0.00213 -0.00324 -0.00110 -0.00435 1.87544 A10 1.90466 0.00135 0.00008 0.00344 0.00352 1.90818 A11 1.92793 0.00094 0.00262 0.00017 0.00279 1.93072 A12 1.91941 0.00026 0.00009 -0.00121 -0.00111 1.91829 A13 1.90389 0.00169 0.00064 0.00348 0.00412 1.90801 A14 1.92759 -0.00211 -0.00025 -0.00470 -0.00495 1.92264 A15 1.94115 0.00011 -0.00217 0.00385 0.00169 1.94284 A16 1.97120 -0.00031 -0.00298 0.00381 0.00085 1.97204 A17 1.85314 0.00025 0.00163 -0.00075 0.00087 1.85402 A18 1.92039 -0.00005 -0.00125 0.00112 -0.00011 1.92028 A19 1.90096 -0.00000 0.00389 -0.00623 -0.00235 1.89861 A20 1.87342 0.00002 0.00138 -0.00256 -0.00119 1.87223 A21 1.94285 0.00192 0.00111 0.00222 0.00331 1.94616 A22 1.89034 0.00007 0.00273 -0.00037 0.00233 1.89267 A23 1.88167 -0.00127 -0.00113 -0.00445 -0.00558 1.87609 A24 1.89357 -0.00027 -0.00193 0.00612 0.00419 1.89776 A25 1.94757 -0.00069 -0.00172 -0.00102 -0.00273 1.94484 A26 1.90684 0.00025 0.00111 -0.00265 -0.00152 1.90532 A27 2.14878 -0.00040 0.00098 -0.00259 -0.00162 2.14715 A28 2.10472 0.00067 -0.00089 0.00288 0.00197 2.10669 A29 2.02965 -0.00027 -0.00010 -0.00020 -0.00031 2.02934 A30 1.92254 0.00033 -0.00340 0.00732 0.00392 1.92646 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92038 -0.00001 0.00096 -0.00187 -0.00090 1.91948 A33 1.90042 -0.00017 0.00075 -0.00183 -0.00108 1.89935 A34 1.89731 -0.00016 0.00053 -0.00146 -0.00093 1.89637 A35 1.89153 -0.00004 0.00105 -0.00214 -0.00109 1.89044 A36 1.98141 0.00027 0.00073 -0.00083 -0.00009 1.98132 A37 2.11092 -0.00039 0.00046 -0.00162 -0.00116 2.10976 A38 2.19049 0.00013 -0.00108 0.00220 0.00112 2.19162 A39 2.08215 0.00017 0.00016 0.00001 0.00015 2.08230 A40 2.04252 -0.00018 -0.00018 -0.00001 -0.00021 2.04231 A41 2.15851 0.00001 0.00003 0.00004 0.00007 2.15857 A42 2.13381 0.00009 -0.00022 0.00062 0.00040 2.13421 A43 2.05353 0.00046 -0.00217 0.00538 0.00320 2.05674 A44 2.09583 -0.00055 0.00238 -0.00600 -0.00362 2.09221 A45 2.00042 0.00012 -0.00051 0.00115 0.00064 2.00107 A46 2.07731 -0.00019 -0.00250 0.00433 0.00182 2.07914 A47 2.20544 0.00006 0.00300 -0.00547 -0.00247 2.20297 A48 2.04890 -0.00002 0.00062 -0.00122 -0.00059 2.04831 A49 2.11093 -0.00003 0.00042 -0.00088 -0.00046 2.11047 A50 2.12335 0.00005 -0.00104 0.00210 0.00105 2.12440 A51 2.06717 0.00002 0.00103 -0.00195 -0.00092 2.06624 A52 2.12244 -0.00011 0.00062 -0.00143 -0.00081 2.12163 A53 2.09358 0.00009 -0.00164 0.00338 0.00173 2.09531 A54 1.92417 0.00134 0.00304 -0.00300 0.00004 1.92422 A55 2.14417 -0.00055 -0.00067 0.00026 -0.00042 2.14375 A56 2.21483 -0.00079 -0.00237 0.00272 0.00035 2.21518 A57 1.92225 0.00007 0.00060 -0.00106 -0.00046 1.92179 A58 2.10841 -0.00019 0.00040 -0.00122 -0.00082 2.10759 A59 2.25251 0.00012 -0.00100 0.00228 0.00128 2.25379 A60 2.06963 -0.00008 0.00039 -0.00084 -0.00044 2.06918 A61 2.08524 -0.00008 0.00097 -0.00190 -0.00093 2.08431 A62 2.12832 0.00016 -0.00136 0.00274 0.00137 2.12969 A63 2.12391 0.00027 0.00260 -0.00434 -0.00174 2.12217 A64 2.08526 -0.00012 -0.00234 0.00414 0.00181 2.08707 A65 2.07401 -0.00015 -0.00027 0.00020 -0.00007 2.07394 A66 1.99796 0.00139 0.00426 -0.00518 -0.00092 1.99704 A67 2.12489 -0.00067 -0.00153 0.00156 0.00003 2.12492 A68 2.16032 -0.00073 -0.00273 0.00362 0.00089 2.16121 A69 2.10887 0.00008 0.00029 -0.00037 -0.00008 2.10879 A70 2.10065 0.00002 -0.00088 0.00172 0.00084 2.10149 A71 2.07364 -0.00010 0.00059 -0.00134 -0.00075 2.07289 A72 2.10917 0.00013 -0.00090 0.00192 0.00102 2.11019 A73 2.07276 0.00003 -0.00226 0.00436 0.00211 2.07487 A74 2.10125 -0.00016 0.00316 -0.00628 -0.00313 2.09813 A75 2.09078 0.00000 0.00112 -0.00206 -0.00095 2.08984 A76 2.09955 -0.00002 0.00156 -0.00297 -0.00141 2.09814 A77 2.09284 0.00002 -0.00268 0.00504 0.00236 2.09520 A78 2.09030 0.00002 0.00220 -0.00408 -0.00188 2.08841 A79 2.10062 -0.00003 0.00036 -0.00076 -0.00040 2.10023 A80 2.09227 0.00002 -0.00257 0.00484 0.00228 2.09454 A81 2.09323 -0.00008 -0.00244 0.00440 0.00196 2.09519 A82 2.09394 0.00012 0.00072 -0.00112 -0.00040 2.09353 A83 2.09602 -0.00004 0.00172 -0.00328 -0.00156 2.09446 A84 3.14264 -0.00012 -0.00120 -0.00090 -0.00211 3.14053 A85 3.14078 0.00003 0.00019 0.00052 0.00071 3.14149 D1 0.00585 0.00005 0.00024 0.00081 0.00105 0.00690 D2 3.12021 0.00004 0.00550 -0.00892 -0.00342 3.11679 D3 -0.00271 -0.00009 -0.00120 0.00005 -0.00116 -0.00387 D4 3.13259 -0.00005 -0.00073 0.00013 -0.00060 3.13198 D5 -2.80527 0.00112 0.01419 -0.00683 0.00736 -2.79791 D6 -0.72210 0.00096 0.01247 -0.00698 0.00548 -0.71661 D7 1.40024 -0.00019 0.01389 -0.01048 0.00341 1.40366 D8 3.09698 0.00008 0.00081 0.00092 0.00175 3.09872 D9 -0.00198 0.00014 0.00281 -0.00244 0.00038 -0.00159 D10 -1.00510 -0.00031 -0.00022 0.00042 0.00020 -1.00490 D11 1.07524 0.00055 -0.00020 0.00903 0.00883 1.08407 D12 3.13661 0.00019 0.00197 0.00327 0.00524 -3.14133 D13 2.08370 -0.00034 -0.00276 0.00476 0.00200 2.08570 D14 -2.11916 0.00052 -0.00274 0.01337 0.01064 -2.10852 D15 -0.05778 0.00015 -0.00056 0.00761 0.00705 -0.05074 D16 -0.00309 -0.00019 -0.00301 0.00189 -0.00112 -0.00421 D17 -3.13900 0.00000 -0.00329 0.00581 0.00251 -3.13648 D18 -3.09619 -0.00022 -0.00071 -0.00217 -0.00287 -3.09906 D19 0.05108 -0.00003 -0.00099 0.00175 0.00076 0.05185 D20 -0.00723 0.00001 0.00080 -0.00141 -0.00062 -0.00785 D21 -3.12014 0.00003 -0.00476 0.00891 0.00414 -3.11600 D22 0.00517 -0.00008 -0.00179 0.00149 -0.00031 0.00486 D23 -3.13319 -0.00001 0.00026 -0.00047 -0.00021 -3.13339 D24 0.00650 -0.00005 -0.00181 0.00227 0.00047 0.00697 D25 -3.14140 -0.00003 -0.00159 0.00242 0.00082 -3.14058 D26 0.00657 0.00014 0.00174 -0.00043 0.00131 0.00788 D27 -3.14099 -0.00006 0.00204 -0.00456 -0.00251 3.13968 D28 -0.00831 -0.00006 0.00009 -0.00120 -0.00112 -0.00943 D29 3.13973 -0.00008 -0.00013 -0.00134 -0.00147 3.13826 D30 -0.94539 0.00013 0.02874 -0.03225 -0.00350 -0.94889 D31 1.22380 -0.00008 0.02321 -0.02489 -0.00168 1.22212 D32 -3.01086 -0.00007 0.02427 -0.02639 -0.00212 -3.01298 D33 -3.01915 -0.00038 0.03050 -0.03505 -0.00455 -3.02370 D34 -0.84995 -0.00060 0.02497 -0.02769 -0.00273 -0.85268 D35 1.19856 -0.00059 0.02604 -0.02920 -0.00316 1.19540 D36 1.14757 0.00098 0.03036 -0.03071 -0.00035 1.14722 D37 -2.96642 0.00077 0.02482 -0.02335 0.00147 -2.96495 D38 -0.91790 0.00078 0.02589 -0.02486 0.00103 -0.91687 D39 1.12579 0.00183 0.02642 0.03509 0.06152 1.18731 D40 -0.95262 0.00077 0.02362 0.03035 0.05396 -0.89865 D41 -3.05428 0.00107 0.02456 0.03025 0.05481 -2.99947 D42 -3.09896 0.00020 0.02258 0.03509 0.05767 -3.04129 D43 1.10582 -0.00086 0.01978 0.03035 0.05012 1.15594 D44 -0.99585 -0.00056 0.02072 0.03025 0.05097 -0.94488 D45 -0.99675 0.00113 0.02326 0.03564 0.05891 -0.93784 D46 -3.07516 0.00006 0.02047 0.03090 0.05136 -3.02380 D47 1.10636 0.00036 0.02141 0.03080 0.05221 1.15857 D48 3.13961 0.00025 0.03649 0.02652 0.06301 -3.08056 D49 0.00787 -0.00009 0.03640 0.01565 0.05205 0.05992 D50 1.07662 0.00126 0.03851 0.02564 0.06415 1.14077 D51 -2.05512 0.00092 0.03842 0.01477 0.05318 -2.00194 D52 -1.03486 0.00117 0.03815 0.02785 0.06600 -0.96886 D53 2.11659 0.00083 0.03806 0.01697 0.05503 2.17162 D54 1.13170 -0.00026 -0.00539 0.00442 -0.00097 1.13073 D55 -0.97041 -0.00029 -0.00423 0.00206 -0.00217 -0.97258 D56 -3.06003 -0.00026 -0.00627 0.00604 -0.00023 -3.06026 D57 -1.06596 0.00009 0.00094 -0.00418 -0.00323 -1.06919 D58 3.11512 0.00007 0.00210 -0.00654 -0.00443 3.11069 D59 1.02550 0.00009 0.00006 -0.00255 -0.00249 1.02301 D60 -3.11504 0.00010 -0.00230 0.00195 -0.00035 -3.11540 D61 1.06603 0.00007 -0.00114 -0.00042 -0.00155 1.06448 D62 -1.02359 0.00010 -0.00318 0.00357 0.00039 -1.02320 D63 1.93516 0.00006 -0.00035 0.00053 0.00018 1.93534 D64 -1.23710 0.00006 0.00559 -0.01048 -0.00489 -1.24199 D65 -2.16751 -0.00006 -0.00632 0.00928 0.00295 -2.16455 D66 0.94342 -0.00006 -0.00037 -0.00174 -0.00211 0.94130 D67 -0.10139 -0.00008 -0.00154 0.00093 -0.00061 -0.10200 D68 3.00954 -0.00008 0.00440 -0.01009 -0.00568 3.00386 D69 -0.00303 0.00044 0.00389 -0.00055 0.00335 0.00033 D70 -3.13851 -0.00016 0.00062 -0.00631 -0.00568 3.13900 D71 3.12911 0.00078 0.00398 0.00991 0.01388 -3.14020 D72 -0.00637 0.00018 0.00071 0.00414 0.00485 -0.00153 D73 3.13796 0.00011 -0.00086 0.00582 0.00497 -3.14026 D74 0.00058 0.00040 0.00177 0.00712 0.00890 0.00949 D75 0.00557 -0.00021 -0.00096 -0.00432 -0.00528 0.00029 D76 -3.13180 0.00007 0.00167 -0.00302 -0.00134 -3.13314 D77 -3.13283 -0.00062 -0.00340 -0.00673 -0.01013 3.14022 D78 0.00784 -0.00050 -0.00275 -0.00528 -0.00803 -0.00019 D79 0.00278 -0.00004 -0.00020 -0.00109 -0.00129 0.00149 D80 -3.13973 0.00008 0.00045 0.00036 0.00081 -3.13892 D81 -0.00133 0.00010 0.00070 0.00151 0.00222 0.00089 D82 3.14060 0.00014 0.00058 0.00230 0.00288 -3.13971 D83 3.13594 -0.00019 -0.00201 0.00022 -0.00178 3.13416 D84 -0.00532 -0.00015 -0.00214 0.00100 -0.00112 -0.00644 D85 -0.00067 0.00011 0.00194 -0.00086 0.00108 0.00041 D86 -3.13530 0.00007 0.00142 -0.00093 0.00048 -3.13482 D87 3.13741 0.00004 -0.00031 0.00129 0.00098 3.13839 D88 0.00278 -0.00000 -0.00084 0.00121 0.00038 0.00316 D89 -3.02516 -0.00007 0.00032 -0.00294 -0.00263 -3.02779 D90 0.11724 -0.00008 0.00060 -0.00369 -0.00309 0.11415 D91 0.12008 0.00000 0.00265 -0.00517 -0.00252 0.11757 D92 -3.02070 -0.00000 0.00293 -0.00591 -0.00298 -3.02369 D93 -3.14125 -0.00001 -0.00038 0.00061 0.00023 -3.14102 D94 0.00192 -0.00009 -0.00010 -0.00201 -0.00212 -0.00019 D95 0.00126 -0.00013 -0.00104 -0.00085 -0.00189 -0.00062 D96 -3.13874 -0.00021 -0.00076 -0.00348 -0.00423 3.14021 D97 3.14058 -0.00002 0.00014 -0.00084 -0.00070 3.13988 D98 -0.00261 0.00006 -0.00014 0.00181 0.00166 -0.00094 D99 -0.00134 -0.00006 0.00026 -0.00161 -0.00135 -0.00269 D100 3.13866 0.00002 -0.00002 0.00104 0.00102 3.13968 D101 -3.13538 -0.00001 0.00055 -0.00128 -0.00074 -3.13612 D102 0.01466 -0.00001 0.00144 -0.00297 -0.00153 0.01313 D103 0.00541 -0.00000 0.00026 -0.00054 -0.00027 0.00513 D104 -3.12774 -0.00000 0.00116 -0.00222 -0.00106 -3.12880 D105 3.13663 0.00001 -0.00078 0.00170 0.00092 3.13755 D106 -0.00298 0.00001 -0.00084 0.00178 0.00093 -0.00204 D107 -0.00418 0.00000 -0.00051 0.00097 0.00047 -0.00371 D108 3.13940 0.00000 -0.00057 0.00106 0.00048 3.13988 D109 -0.00294 0.00000 0.00017 -0.00029 -0.00012 -0.00307 D110 -3.14044 0.00000 0.00040 -0.00066 -0.00026 -3.14070 D111 3.13033 0.00000 -0.00072 0.00138 0.00066 3.13099 D112 -0.00717 0.00001 -0.00049 0.00101 0.00052 -0.00664 D113 0.00050 0.00000 0.00032 -0.00057 -0.00025 0.00025 D114 -3.13943 -0.00001 -0.00000 -0.00012 -0.00012 -3.13956 D115 3.14008 0.00000 0.00038 -0.00064 -0.00026 3.13981 D116 0.00015 -0.00000 0.00006 -0.00019 -0.00013 0.00001 D117 -0.00082 0.00000 -0.00036 0.00070 0.00034 -0.00048 D118 -3.14103 0.00001 0.00002 0.00021 0.00023 -3.14080 D119 3.13669 -0.00000 -0.00058 0.00105 0.00047 3.13716 D120 -0.00352 0.00001 -0.00020 0.00056 0.00036 -0.00316 D121 0.00204 -0.00000 0.00012 -0.00027 -0.00015 0.00188 D122 -3.14094 -0.00001 -0.00026 0.00022 -0.00004 -3.14099 D123 -3.14121 0.00000 0.00044 -0.00073 -0.00028 -3.14149 D124 -0.00100 -0.00001 0.00006 -0.00024 -0.00017 -0.00118 Item Value Threshold Converged? Maximum Force 0.002128 0.000002 NO RMS Force 0.000511 0.000001 NO Maximum Displacement 0.431797 0.000006 NO RMS Displacement 0.065229 0.000004 NO Predicted change in Energy=-3.313460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.776162 -1.675123 2.588116 2 9 0 -3.588435 -1.072951 1.732399 3 9 0 -6.973137 -1.100339 -1.492727 4 8 0 -0.843568 0.297474 -1.233587 5 7 0 -2.171236 2.039249 0.742517 6 7 0 1.558239 -1.013571 0.242189 7 7 0 -1.866891 2.759948 -0.358298 8 7 0 -3.594969 3.698543 0.733878 9 7 0 8.662662 0.900226 -1.704601 10 6 0 -1.546695 -0.195650 -0.121728 11 6 0 -0.879124 -1.545026 0.293922 12 6 0 -1.446626 0.821247 1.039536 13 6 0 -3.017193 -0.446036 -0.479979 14 6 0 -0.811047 -2.518247 -0.884844 15 6 0 0.489979 -1.363760 0.892315 16 6 0 -3.965254 -0.869549 0.451772 17 6 0 -3.476092 -0.253716 -1.785419 18 6 0 2.666829 -0.962646 1.057879 19 6 0 -5.295882 -1.096706 0.144111 20 6 0 -4.802082 -0.469333 -2.146080 21 6 0 -3.203737 2.609973 1.379067 22 6 0 2.428532 -1.291574 2.369001 23 6 0 -5.691008 -0.888384 -1.168733 24 6 0 3.961322 -0.571779 0.482028 25 6 0 -2.751594 3.742327 -0.323494 26 6 0 5.146895 -0.632044 1.230157 27 6 0 4.021927 -0.125980 -0.847325 28 6 0 6.356668 -0.253872 0.673811 29 6 0 5.226203 0.253590 -1.416037 30 6 0 6.402164 0.192308 -0.655681 31 6 0 7.647648 0.582547 -1.234355 32 1 0 -1.518182 -1.975915 1.069868 33 1 0 -0.394821 1.073918 1.195164 34 1 0 -1.856877 0.412928 1.962799 35 1 0 -0.157237 -2.125113 -1.664835 36 1 0 -1.805595 -2.681460 -1.307485 37 1 0 -0.417277 -3.481665 -0.551384 38 1 0 -1.035123 1.252894 -1.298281 39 1 0 -2.758818 0.067635 -2.532056 40 1 0 -5.995335 -1.423168 0.904597 41 1 0 -5.145310 -0.318041 -3.163468 42 1 0 -3.621916 2.211006 2.292820 43 1 0 3.118382 -1.323283 3.200644 44 1 0 -2.778679 4.511098 -1.083927 45 1 0 5.131387 -0.983947 2.256116 46 1 0 3.106911 -0.080616 -1.426493 47 1 0 7.267332 -0.305212 1.260945 48 1 0 5.262094 0.598610 -2.444062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.488269 0.000000 3 F 8.776975 4.675297 0.000000 4 O 4.595659 4.267251 6.292269 0.000000 5 N 5.088217 3.560071 6.157238 2.949825 0.000000 6 N 2.559818 5.358404 8.706425 3.108927 4.845515 7 N 5.944488 4.693170 6.500961 2.806618 1.350491 8 N 7.170863 4.874859 6.276867 4.796707 2.186401 9 N 9.341132 12.876171 15.764687 9.536959 11.165085 10 C 3.863646 2.894157 5.669601 1.404916 2.476236 11 C 2.832000 3.103617 6.366071 2.393607 3.836381 12 C 3.683850 2.942005 6.375514 2.409379 1.448036 13 C 5.031243 2.369379 4.135609 2.417722 2.895994 14 C 3.910440 4.080775 6.352270 2.837421 5.026846 15 C 1.747738 4.174178 7.839382 3.009569 4.322612 16 C 5.262503 1.350323 3.589108 3.734609 3.429889 17 C 6.263375 3.613698 3.609954 2.745634 3.653874 18 C 2.534536 6.292493 9.972637 4.377397 5.702429 19 C 6.570954 2.332081 2.343595 4.864656 4.467181 20 C 7.415075 4.108515 2.353405 4.134062 4.643094 21 C 5.971887 3.719780 6.018471 4.212364 1.340515 22 C 1.710394 6.054498 10.165672 5.119605 5.907428 23 C 7.520450 3.587681 1.339310 4.990805 4.961119 24 C 3.974697 7.668991 11.123912 5.175510 6.670351 25 C 7.090225 5.302255 6.529927 4.041763 2.091332 26 C 4.694185 8.760858 12.430952 6.543675 7.805680 27 C 4.973640 8.091313 11.057005 4.899139 6.750636 28 C 6.068490 10.034768 13.531226 7.468972 8.831097 29 C 6.289360 9.453582 12.274482 6.072672 7.910123 30 C 6.757324 10.349680 13.463664 7.269503 8.880841 31 C 8.180812 11.738478 14.719586 8.496000 10.121289 32 H 2.767592 2.353771 6.090161 3.305949 4.081075 33 H 3.296777 3.885465 7.431447 2.589029 2.071812 34 H 3.418168 2.293298 6.356631 3.355146 2.057384 35 H 4.377364 4.941797 6.894656 2.554594 5.214733 36 H 4.780575 3.873850 5.407194 3.131294 5.159582 37 H 3.813706 4.590622 7.038191 3.863808 5.935574 38 H 5.192121 4.594995 6.390268 0.976579 2.464541 39 H 6.461382 4.491635 4.494981 2.325302 3.867213 40 H 6.982183 2.569256 2.609115 5.837220 5.161233 41 H 8.365777 5.192617 2.596982 4.754817 5.445976 42 H 5.876418 3.331602 6.043679 4.880201 2.130120 43 H 2.446422 6.870211 11.131765 6.163303 6.732687 44 H 8.024346 6.306267 7.017751 4.639147 3.132878 45 H 4.422210 8.735988 12.672288 7.037056 8.047298 46 H 4.908353 7.469336 10.131712 3.973217 6.087468 47 H 6.765599 10.893088 14.526042 8.507210 9.739191 48 H 7.114511 9.928182 12.389202 6.231777 8.214872 6 7 8 9 10 6 N 0.000000 7 N 5.131427 0.000000 8 N 7.000095 2.249458 0.000000 9 N 7.610877 10.776947 12.807275 0.000000 10 C 3.231415 2.982290 4.482436 10.389294 0.000000 11 C 2.495166 4.464737 5.921520 10.050823 1.561804 12 C 3.609921 2.426752 3.603837 10.475411 1.546812 13 C 4.666712 3.408274 4.357156 11.820793 1.534080 14 C 3.024528 5.408456 7.001354 10.104906 2.553033 15 C 1.298644 4.911602 6.506829 8.869181 2.557500 16 C 5.529343 4.269964 4.591750 12.932375 2.575358 17 C 5.480242 3.702483 4.688427 12.193747 2.548296 18 C 1.377285 6.034723 7.812924 6.859418 4.442245 19 C 6.855326 5.184995 5.122045 14.221337 3.865096 20 C 6.815695 4.715906 5.207923 13.541416 3.843234 21 C 6.090892 2.197291 1.324507 12.379163 3.587435 22 C 2.314741 6.504126 7.991087 7.762900 4.817386 23 C 7.386336 5.347056 5.390103 14.474603 4.330292 24 C 2.455099 6.765694 8.683122 5.389875 5.553760 25 C 6.443075 1.322490 1.353231 11.843574 4.123124 26 C 3.741670 7.951226 9.768340 4.829211 6.842674 27 C 2.836305 6.576162 8.668581 4.829538 5.616129 28 C 4.877331 8.819030 10.707954 3.508048 7.943514 29 C 4.220116 7.596883 9.710969 3.508655 6.910080 30 C 5.071876 8.663630 10.684907 2.590605 7.976214 31 C 6.465964 9.799745 11.831307 1.162887 9.294056 32 H 3.327990 4.958795 6.051893 10.937068 2.142441 33 H 3.013339 2.724506 4.164420 9.511930 2.161671 34 H 4.081472 3.300923 3.914905 11.151143 2.193589 35 H 2.795554 5.337956 7.175430 9.324424 2.834537 36 H 4.061862 5.523915 6.933503 11.071160 2.766279 37 H 3.259434 6.410647 7.956445 10.147718 3.501154 38 H 3.772988 1.961280 4.082117 9.712699 1.935010 39 H 5.244275 3.573417 4.954691 11.481642 2.710764 40 H 7.593617 6.011440 5.658871 15.068608 4.727635 41 H 7.551148 5.300097 5.807393 13.938170 4.713512 42 H 6.437156 3.226433 2.154946 12.984929 3.991062 43 H 3.358932 7.361507 8.739151 7.729454 5.837179 44 H 7.147686 2.103431 2.151973 12.013656 4.959546 45 H 4.101728 8.356303 10.019592 5.630923 7.132485 46 H 2.460344 5.826539 7.991524 5.648519 4.834429 47 H 5.842379 9.769912 11.588678 3.492062 8.922492 48 H 4.851146 7.735905 9.907394 3.493085 7.237658 11 12 13 14 15 11 C 0.000000 12 C 2.545044 0.000000 13 C 2.525479 2.526186 0.000000 14 C 1.530125 3.906331 3.053695 0.000000 15 C 1.505116 2.923417 3.876295 2.486726 0.000000 16 C 3.163129 3.089943 1.395114 3.801811 4.504156 17 C 3.568667 3.640694 1.397050 3.611315 4.912451 18 C 3.673768 4.483651 5.911007 4.276644 2.219680 19 C 4.441980 4.392846 2.450567 4.815939 5.840146 20 C 4.743451 4.803419 2.441774 4.660163 6.167475 21 C 4.883173 2.530269 3.581904 6.094989 5.447111 22 C 3.912899 4.609592 6.203833 4.752590 2.437991 23 C 5.071959 5.080755 2.796308 5.152773 6.532879 24 C 4.940901 5.612240 7.045633 5.332221 3.584103 25 C 5.643000 3.477571 4.199692 6.578421 6.169125 26 C 6.166277 6.754473 8.343351 6.597580 4.726142 27 C 5.228426 5.861959 7.055962 5.392772 4.127119 28 C 7.359896 7.885495 9.446557 7.676779 5.974750 29 C 6.590447 7.132933 8.325820 6.664356 5.511455 30 C 7.545676 8.054367 9.442598 7.709088 6.306471 31 C 8.920092 9.377280 10.740852 9.015908 7.716416 32 H 1.093687 2.798241 2.643783 2.148269 2.106886 33 H 2.811699 1.092866 3.463120 4.171729 2.610912 34 H 2.752224 1.089699 2.837484 4.218367 3.132138 35 H 2.166645 4.202045 3.521723 1.091058 2.745462 36 H 2.171252 4.231587 2.673922 1.092881 3.441673 37 H 2.162965 4.701664 3.997463 1.092897 2.718989 38 H 3.223011 2.412684 2.735797 3.800348 3.737850 39 H 3.757669 3.878924 2.131111 3.632341 4.932534 40 H 5.153968 5.074087 3.426538 5.592686 6.485597 41 H 5.626667 5.713448 3.427299 5.368321 7.021352 42 H 5.062240 2.869501 3.887669 6.353296 5.625659 43 H 4.947551 5.487139 7.208456 5.793062 3.498360 44 H 6.494876 4.460769 4.999482 7.302253 7.007397 45 H 6.347539 6.928856 8.612487 6.894362 4.852513 46 H 4.581790 5.256364 6.207582 4.646055 3.724469 47 H 8.296808 8.789255 10.431784 8.646511 6.869420 48 H 7.057357 7.562536 8.572952 7.002071 6.144542 16 17 18 19 20 16 C 0.000000 17 C 2.371404 0.000000 18 C 6.660372 6.806056 0.000000 19 C 1.384494 2.783048 8.016090 0.000000 20 C 2.758493 1.390977 8.142072 2.425368 0.000000 21 C 3.680606 4.276548 6.879703 4.431890 4.946058 22 C 6.688376 7.293897 1.372597 8.040813 8.564100 23 C 2.367408 2.385154 8.649668 1.386753 1.386001 24 C 7.932225 7.781876 1.469726 9.278230 9.149573 25 C 4.831502 4.316305 7.307822 5.487102 5.026370 26 C 9.148418 9.142906 2.507929 10.509376 10.507502 27 C 8.126230 7.557554 2.483165 9.420553 8.925682 28 C 10.342651 10.135629 3.776875 11.694993 11.511555 29 C 9.446324 8.724892 3.761634 10.722483 10.080778 30 C 10.480332 9.952647 4.268833 11.795995 11.322287 31 C 11.824175 11.168733 5.696536 13.124596 12.527309 32 H 2.755767 3.866787 4.305946 3.987612 4.836952 33 H 4.132516 4.487842 3.679693 5.462300 5.741906 34 H 2.893649 4.137078 4.814042 4.172934 5.131813 35 H 4.534034 3.812015 4.091435 5.543968 4.954573 36 H 3.322970 2.985451 5.343392 4.098863 3.817811 37 H 4.518585 4.615067 4.294984 5.474717 5.553711 38 H 4.019095 2.909554 4.915746 5.074956 4.227861 39 H 3.352168 1.084073 6.586862 3.867073 2.147613 40 H 2.152387 3.866573 8.675751 1.083582 3.411785 41 H 3.842740 2.165513 8.903078 3.401333 1.084331 42 H 3.605158 4.767406 7.151605 4.284865 5.317973 43 H 7.611838 8.336179 2.219325 8.955086 9.594292 44 H 5.719939 4.866409 8.012663 6.268322 5.479692 45 H 9.274569 9.537082 2.740488 10.639606 10.877406 46 H 7.359743 6.595053 2.672780 8.608494 7.951169 47 H 11.275825 11.167101 4.651676 12.637568 12.542150 48 H 9.781886 8.804326 4.629958 11.001981 10.125065 21 22 23 24 25 21 C 0.000000 22 C 6.922752 0.000000 23 C 4.991623 8.865950 0.000000 24 C 7.890899 2.535393 9.797588 0.000000 25 C 2.094128 7.708657 5.549601 8.020200 0.000000 26 C 8.959124 3.020173 11.103177 1.403179 9.161609 27 C 8.040677 3.773894 9.748112 1.403421 7.817851 28 C 10.005016 4.402357 12.204265 2.423949 9.996232 29 C 9.188528 4.953889 10.979562 2.425657 8.775545 30 C 10.112302 5.209641 12.152199 2.799272 9.823659 31 C 11.344293 6.613296 13.419676 4.226989 10.906792 32 H 4.895617 4.211012 4.858656 5.687013 6.013406 33 H 3.206758 3.865846 6.122764 4.710929 3.870544 34 H 2.642306 4.629801 5.118640 6.083894 4.136732 35 H 6.400589 4.863417 5.691945 4.897386 6.554139 36 H 6.096853 5.777211 4.281449 6.396127 6.567206 37 H 6.971302 4.628583 5.909185 5.357939 7.595198 38 H 3.703072 5.649795 5.126317 5.609224 3.177067 39 H 4.685970 7.264738 3.371996 7.392823 4.287325 40 H 4.927916 8.551218 2.162708 10.001922 6.221929 41 H 5.742612 9.429691 2.145237 9.812481 5.502901 42 H 1.081199 6.991552 5.086228 8.278185 3.153965 43 H 7.665366 1.080985 9.843067 2.943837 8.516840 44 H 3.140269 8.526943 6.135411 8.585771 1.081666 45 H 9.119198 2.722647 11.351783 2.164791 9.546384 46 H 7.411796 4.041336 8.838683 2.147955 7.081920 47 H 10.869938 5.061096 13.197046 3.406974 10.921167 48 H 9.504325 5.896393 11.126907 3.409372 8.865605 26 27 28 29 30 26 C 0.000000 27 C 2.416110 0.000000 28 C 1.384228 2.789485 0.000000 29 C 2.791591 1.384842 2.429595 0.000000 30 C 2.410735 2.409058 1.403102 1.401706 0.000000 31 C 3.715214 3.714519 2.450984 2.450432 1.427718 32 H 6.801098 6.147414 8.070660 7.525765 8.391102 33 H 5.798460 5.011904 6.900539 6.251977 7.099427 34 H 7.119098 6.538162 8.340769 7.849328 8.666999 35 H 6.224472 4.704282 7.169502 5.890803 7.029550 36 H 7.679639 6.379831 8.743069 7.620531 8.720705 37 H 6.500326 5.572678 7.603031 6.822655 7.746853 38 H 6.939981 5.261028 7.797311 6.341663 7.539961 39 H 8.783171 6.989586 9.668145 8.064778 9.352001 40 H 11.175023 10.251706 12.409371 11.581009 12.599294 41 H 11.195179 9.457254 12.125359 10.533213 11.827663 42 H 9.279237 8.587803 10.405237 9.791645 10.641944 43 H 2.911270 4.316942 4.244410 5.314431 5.286916 44 H 9.727365 8.234484 10.452232 9.072751 10.154961 45 H 1.084743 3.405636 2.130261 3.876234 3.387774 46 H 3.394613 1.083857 3.873269 2.145507 3.395192 47 H 2.145699 3.874220 1.084746 3.412433 2.160902 48 H 3.876553 2.147699 3.412616 1.084971 2.159432 31 32 33 34 35 31 C 0.000000 32 H 9.791200 0.000000 33 H 8.415778 3.252555 0.000000 34 H 10.029285 2.572666 1.778701 0.000000 35 H 8.272422 3.058272 4.297655 4.742379 0.000000 36 H 10.001145 2.496439 4.728255 4.502513 1.776037 37 H 9.056892 2.471383 4.878962 4.854011 1.774155 38 H 8.708844 4.033197 2.580560 3.466333 3.509413 39 H 10.499700 4.323092 4.526948 4.597439 3.511188 40 H 13.954533 4.514171 6.138862 4.649502 6.417016 41 H 12.968898 5.815990 6.595633 6.134063 5.512920 42 H 11.920399 4.842687 3.593322 2.541134 6.816814 43 H 6.619339 5.144304 4.702246 5.412938 5.919924 44 H 11.142910 6.950469 4.763533 5.189148 7.158820 45 H 4.579176 6.827002 5.991611 7.132540 6.681741 46 H 4.592928 5.587080 4.524175 6.030761 3.858943 47 H 2.675683 8.945000 7.785558 9.179298 8.185136 48 H 2.674793 8.059033 6.743187 8.374643 6.115145 36 37 38 39 40 36 H 0.000000 37 H 1.771848 0.000000 38 H 4.009096 4.832767 0.000000 39 H 3.156854 4.690779 2.428614 0.000000 40 H 4.902094 6.121439 6.051254 4.950567 0.000000 41 H 4.492674 6.259856 4.779163 2.498554 4.300348 42 H 6.340145 7.125006 4.528297 5.349617 4.557137 43 H 6.812740 5.589027 6.642938 8.327064 9.399024 44 H 7.261526 8.351292 3.701598 4.673525 7.036804 45 H 7.981386 6.701368 7.460767 9.289120 11.217106 46 H 5.559791 4.975224 4.353290 5.970848 9.491433 47 H 9.724269 8.510442 8.826556 10.726116 13.314471 48 H 7.874191 7.244731 6.433960 8.038949 11.917667 41 42 43 44 45 41 H 0.000000 42 H 6.203861 0.000000 43 H 10.478600 7.664657 0.000000 44 H 5.765937 4.171797 9.336642 0.000000 45 H 11.637260 9.318229 2.249327 10.194143 0.000000 46 H 8.436386 8.022589 4.791111 7.472708 4.298385 47 H 13.177606 11.223718 4.691768 11.384973 2.452204 48 H 10.472433 10.196249 6.336551 9.044974 4.961173 46 47 48 46 H 0.000000 47 H 4.958011 0.000000 48 H 2.478226 4.308707 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761180 0.0621370 0.0594909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.0339710872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.004553 0.010889 0.002457 Rot= 1.000000 -0.000460 0.000012 0.000646 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41559852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3198 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 718. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75030926 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000464107 -0.000016496 0.000046025 2 9 0.000097549 -0.000343120 0.000145246 3 9 0.000092457 -0.000041981 0.000072099 4 8 -0.000019241 0.000941831 0.000433441 5 7 0.000776739 0.001040877 -0.001300026 6 7 0.000405326 0.000210055 0.000300345 7 7 0.001451496 -0.001997774 -0.000973933 8 7 -0.001087422 0.000387824 0.000848647 9 7 -0.000494585 -0.000131352 0.000181302 10 6 -0.000175052 -0.000180794 0.000424639 11 6 -0.000091715 0.000765140 -0.000737181 12 6 0.000235360 0.000066834 -0.000395781 13 6 -0.000144961 0.000373898 -0.000373997 14 6 0.000137626 0.000229690 0.000089763 15 6 0.000495007 0.000257105 -0.000023795 16 6 0.000177218 0.000121800 -0.000097541 17 6 0.000362310 -0.000215783 0.000443730 18 6 -0.000397635 -0.000054683 -0.000756659 19 6 -0.000214513 -0.000024320 -0.000338317 20 6 -0.000170276 -0.000122662 0.000220876 21 6 -0.000067690 0.001589149 -0.001638804 22 6 -0.000134026 -0.000022527 0.000198764 23 6 -0.000045049 0.000089199 -0.000036879 24 6 -0.000023608 0.000109053 -0.000435373 25 6 -0.000135412 -0.001955877 0.002571525 26 6 -0.000347388 0.000172807 -0.000532952 27 6 -0.000340453 -0.000423531 0.000973151 28 6 -0.000293809 0.000162717 -0.000652133 29 6 0.000428252 -0.000121816 0.000659329 30 6 -0.000028726 -0.000042352 0.000195687 31 6 0.001024933 0.000255347 -0.000345398 32 1 -0.000559714 -0.000144806 0.000342103 33 1 0.000252304 -0.000197231 -0.000039958 34 1 0.000056837 -0.000078108 0.000061674 35 1 0.000067503 0.000113672 0.000008981 36 1 -0.000014234 0.000011851 0.000024060 37 1 0.000148835 -0.000053796 -0.000021979 38 1 -0.000572403 -0.000841911 0.000321588 39 1 0.000149982 0.000026818 0.000037198 40 1 0.000052046 0.000034184 -0.000105591 41 1 0.000026033 -0.000004113 0.000165956 42 1 -0.000250610 0.000194240 -0.000107108 43 1 -0.000193498 0.000034601 -0.000119371 44 1 -0.000050755 -0.000102114 0.000258918 45 1 -0.000036258 -0.000047545 0.000054806 46 1 -0.000335547 -0.000080622 0.000049540 47 1 0.000097457 0.000081091 -0.000229150 48 1 0.000153417 -0.000024466 0.000132533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571525 RMS 0.000531019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222820 RMS 0.000473025 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-3.31D-04 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.23D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00315 0.00379 0.00692 0.00716 Eigenvalues --- 0.01049 0.01163 0.01269 0.01396 0.01695 Eigenvalues --- 0.01696 0.01697 0.01711 0.01771 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02371 0.02425 Eigenvalues --- 0.02507 0.02542 0.02573 0.03757 0.04719 Eigenvalues --- 0.04830 0.05184 0.05485 0.05599 0.05684 Eigenvalues --- 0.05844 0.06464 0.06871 0.09262 0.12635 Eigenvalues --- 0.13670 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16160 0.16873 Eigenvalues --- 0.17017 0.18196 0.18595 0.21723 0.22178 Eigenvalues --- 0.22477 0.23015 0.23324 0.23626 0.23850 Eigenvalues --- 0.24050 0.24450 0.24642 0.24826 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26041 0.27279 0.27857 0.29126 0.29455 Eigenvalues --- 0.29640 0.31144 0.32353 0.33238 0.34397 Eigenvalues --- 0.34448 0.34454 0.34530 0.34720 0.34823 Eigenvalues --- 0.35316 0.35398 0.35408 0.35464 0.35479 Eigenvalues --- 0.35530 0.35610 0.35816 0.35822 0.35895 Eigenvalues --- 0.36008 0.39436 0.41045 0.41662 0.42395 Eigenvalues --- 0.42851 0.43019 0.44586 0.45477 0.45762 Eigenvalues --- 0.46715 0.46845 0.47365 0.47500 0.47698 Eigenvalues --- 0.47821 0.48122 0.48341 0.49540 0.52025 Eigenvalues --- 0.52588 0.53333 0.55564 0.56706 0.59634 Eigenvalues --- 0.61587 0.64791 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.28684678D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28865 0.30108 0.41027 Iteration 1 RMS(Cart)= 0.04778389 RMS(Int)= 0.00022772 Iteration 2 RMS(Cart)= 0.00066072 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30275 -0.00024 0.00247 -0.00329 -0.00082 3.30192 R2 3.23218 0.00006 0.00268 -0.00300 -0.00031 3.23186 R3 2.55174 0.00022 0.00278 -0.00307 -0.00029 2.55145 R4 2.53093 -0.00010 -0.00327 0.00376 0.00049 2.53142 R5 2.65491 -0.00086 -0.00393 0.00355 -0.00038 2.65453 R6 1.84547 -0.00073 -0.00065 0.00031 -0.00035 1.84512 R7 2.55206 -0.00188 -0.00176 0.00035 -0.00141 2.55064 R8 2.73639 -0.00095 -0.00226 0.00191 -0.00035 2.73604 R9 2.53321 0.00074 0.00261 -0.00229 0.00032 2.53353 R10 2.45408 -0.00040 -0.00304 0.00324 0.00020 2.45428 R11 2.60269 -0.00100 -0.00198 0.00121 -0.00076 2.60193 R12 2.49914 0.00039 0.00084 -0.00056 0.00028 2.49942 R13 2.50296 -0.00183 -0.00430 0.00344 -0.00086 2.50209 R14 2.55724 -0.00033 -0.00169 0.00144 -0.00025 2.55698 R15 2.19754 -0.00054 -0.00091 0.00084 -0.00007 2.19747 R16 2.95138 -0.00156 -0.00077 -0.00216 -0.00293 2.94845 R17 2.92305 -0.00118 -0.00135 -0.00030 -0.00165 2.92140 R18 2.89899 -0.00038 -0.00091 0.00065 -0.00026 2.89873 R19 2.89152 -0.00026 -0.00073 0.00043 -0.00030 2.89122 R20 2.84426 -0.00051 -0.00133 0.00063 -0.00069 2.84356 R21 2.06677 0.00063 0.00181 -0.00140 0.00041 2.06718 R22 2.06522 0.00019 0.00042 -0.00020 0.00023 2.06545 R23 2.05923 0.00006 0.00046 -0.00029 0.00016 2.05940 R24 2.63638 -0.00006 -0.00105 0.00127 0.00022 2.63660 R25 2.64004 -0.00070 -0.00101 0.00043 -0.00058 2.63947 R26 2.06180 0.00007 -0.00029 0.00049 0.00020 2.06200 R27 2.06525 0.00000 0.00024 -0.00030 -0.00006 2.06519 R28 2.06528 0.00010 0.00022 -0.00011 0.00011 2.06539 R29 2.61632 0.00018 -0.00032 0.00059 0.00027 2.61658 R30 2.62857 0.00008 -0.00055 0.00073 0.00018 2.62875 R31 2.04860 0.00008 0.00031 -0.00029 0.00002 2.04862 R32 2.59383 0.00035 -0.00004 0.00045 0.00041 2.59424 R33 2.77738 -0.00023 -0.00018 -0.00015 -0.00033 2.77705 R34 2.62058 -0.00031 0.00021 -0.00062 -0.00041 2.62017 R35 2.04767 -0.00012 -0.00028 0.00015 -0.00013 2.04754 R36 2.61916 -0.00025 0.00001 -0.00033 -0.00032 2.61884 R37 2.04909 -0.00016 -0.00024 0.00003 -0.00021 2.04888 R38 2.04317 -0.00007 0.00024 -0.00040 -0.00017 2.04300 R39 2.04277 -0.00022 -0.00049 0.00025 -0.00024 2.04253 R40 2.65162 -0.00038 -0.00179 0.00165 -0.00013 2.65149 R41 2.65208 -0.00115 -0.00186 0.00080 -0.00106 2.65102 R42 2.04405 -0.00025 -0.00042 0.00010 -0.00033 2.04372 R43 2.61581 0.00033 0.00018 0.00016 0.00034 2.61616 R44 2.04987 0.00007 0.00076 -0.00080 -0.00003 2.04983 R45 2.61697 0.00051 0.00046 0.00004 0.00050 2.61747 R46 2.04819 0.00025 0.00071 -0.00044 0.00027 2.04846 R47 2.65148 -0.00078 -0.00158 0.00092 -0.00065 2.65083 R48 2.04987 -0.00004 0.00016 -0.00026 -0.00010 2.04977 R49 2.64884 -0.00042 -0.00116 0.00087 -0.00029 2.64855 R50 2.05030 -0.00013 0.00006 -0.00028 -0.00022 2.05008 R51 2.69800 0.00056 0.00178 -0.00135 0.00043 2.69842 A1 1.56474 -0.00049 -0.00219 0.00168 -0.00052 1.56422 A2 1.87303 -0.00119 0.00009 -0.00306 -0.00297 1.87006 A3 2.09822 -0.00165 -0.00206 0.00011 -0.00194 2.09627 A4 1.91074 0.00078 -0.00059 0.00171 0.00112 1.91186 A5 2.27331 0.00087 0.00253 -0.00185 0.00068 2.27399 A6 1.95584 -0.00011 0.00160 -0.00235 -0.00076 1.95508 A7 1.79692 -0.00197 -0.00294 -0.00058 -0.00352 1.79340 A8 1.79581 -0.00177 -0.00293 -0.00103 -0.00396 1.79185 A9 1.87544 0.00055 0.00050 -0.00154 -0.00104 1.87440 A10 1.90818 -0.00082 -0.00244 -0.00053 -0.00297 1.90521 A11 1.93072 -0.00018 0.00011 0.00035 0.00046 1.93118 A12 1.91829 -0.00024 0.00086 -0.00150 -0.00064 1.91765 A13 1.90801 -0.00020 -0.00242 0.00502 0.00260 1.91060 A14 1.92264 0.00087 0.00332 -0.00180 0.00152 1.92416 A15 1.94284 0.00037 -0.00294 0.00367 0.00075 1.94359 A16 1.97204 -0.00065 -0.00298 0.00021 -0.00275 1.96929 A17 1.85402 -0.00000 0.00068 -0.00005 0.00062 1.85463 A18 1.92028 0.00009 -0.00092 0.00046 -0.00043 1.91985 A19 1.89861 0.00002 0.00477 -0.00332 0.00145 1.90005 A20 1.87223 0.00019 0.00195 -0.00138 0.00057 1.87280 A21 1.94616 -0.00184 -0.00147 -0.00132 -0.00279 1.94337 A22 1.89267 0.00034 0.00052 -0.00116 -0.00063 1.89204 A23 1.87609 0.00100 0.00306 -0.00053 0.00253 1.87863 A24 1.89776 0.00015 -0.00452 0.00369 -0.00083 1.89693 A25 1.94484 0.00060 0.00057 0.00113 0.00170 1.94654 A26 1.90532 -0.00024 0.00197 -0.00196 0.00001 1.90533 A27 2.14715 0.00028 0.00194 -0.00188 0.00007 2.14723 A28 2.10669 -0.00039 -0.00211 0.00195 -0.00015 2.10654 A29 2.02934 0.00011 0.00014 -0.00008 0.00007 2.02941 A30 1.92646 -0.00018 -0.00550 0.00579 0.00029 1.92675 A31 1.93095 -0.00000 0.00015 -0.00006 0.00010 1.93105 A32 1.91948 0.00007 0.00141 -0.00138 0.00003 1.91952 A33 1.89935 0.00008 0.00137 -0.00149 -0.00011 1.89923 A34 1.89637 0.00001 0.00109 -0.00152 -0.00043 1.89594 A35 1.89044 0.00003 0.00162 -0.00152 0.00010 1.89054 A36 1.98132 0.00053 0.00065 0.00030 0.00096 1.98228 A37 2.10976 -0.00028 0.00119 -0.00198 -0.00077 2.10899 A38 2.19162 -0.00024 -0.00166 0.00154 -0.00011 2.19151 A39 2.08230 0.00011 0.00002 0.00024 0.00026 2.08256 A40 2.04231 0.00003 0.00000 -0.00006 -0.00005 2.04226 A41 2.15857 -0.00014 -0.00002 -0.00019 -0.00021 2.15837 A42 2.13421 -0.00002 -0.00046 0.00048 0.00002 2.13422 A43 2.05674 -0.00012 -0.00401 0.00450 0.00049 2.05723 A44 2.09221 0.00015 0.00447 -0.00499 -0.00051 2.09170 A45 2.00107 -0.00001 -0.00086 0.00097 0.00011 2.00118 A46 2.07914 -0.00065 -0.00330 0.00245 -0.00084 2.07829 A47 2.20297 0.00066 0.00415 -0.00342 0.00073 2.20370 A48 2.04831 0.00005 0.00092 -0.00090 0.00001 2.04832 A49 2.11047 0.00001 0.00066 -0.00074 -0.00008 2.11039 A50 2.12440 -0.00006 -0.00158 0.00165 0.00007 2.12447 A51 2.06624 0.00012 0.00148 -0.00148 0.00000 2.06625 A52 2.12163 -0.00004 0.00107 -0.00131 -0.00024 2.12139 A53 2.09531 -0.00008 -0.00255 0.00278 0.00024 2.09555 A54 1.92422 0.00074 0.00240 -0.00067 0.00173 1.92595 A55 2.14375 -0.00005 -0.00024 0.00024 0.00000 2.14375 A56 2.21518 -0.00069 -0.00214 0.00039 -0.00175 2.21343 A57 1.92179 0.00008 0.00081 -0.00060 0.00021 1.92199 A58 2.10759 -0.00011 0.00090 -0.00146 -0.00056 2.10703 A59 2.25379 0.00002 -0.00171 0.00207 0.00036 2.25415 A60 2.06918 -0.00002 0.00063 -0.00077 -0.00014 2.06904 A61 2.08431 0.00013 0.00144 -0.00140 0.00004 2.08435 A62 2.12969 -0.00011 -0.00207 0.00217 0.00010 2.12980 A63 2.12217 0.00076 0.00331 -0.00220 0.00112 2.12329 A64 2.08707 -0.00055 -0.00315 0.00251 -0.00064 2.08643 A65 2.07394 -0.00021 -0.00016 -0.00032 -0.00048 2.07346 A66 1.99704 0.00222 0.00406 0.00057 0.00463 2.00166 A67 2.12492 -0.00100 -0.00125 -0.00081 -0.00206 2.12286 A68 2.16121 -0.00123 -0.00281 0.00026 -0.00256 2.15866 A69 2.10879 0.00016 0.00029 0.00002 0.00031 2.10909 A70 2.10149 -0.00012 -0.00130 0.00122 -0.00008 2.10140 A71 2.07289 -0.00004 0.00101 -0.00123 -0.00022 2.07267 A72 2.11019 -0.00003 -0.00144 0.00159 0.00014 2.11033 A73 2.07487 -0.00023 -0.00330 0.00311 -0.00020 2.07467 A74 2.09813 0.00026 0.00475 -0.00469 0.00005 2.09818 A75 2.08984 0.00023 0.00157 -0.00131 0.00026 2.09010 A76 2.09814 0.00015 0.00225 -0.00203 0.00022 2.09836 A77 2.09520 -0.00038 -0.00382 0.00334 -0.00048 2.09472 A78 2.08841 0.00043 0.00310 -0.00261 0.00048 2.08890 A79 2.10023 -0.00005 0.00057 -0.00064 -0.00006 2.10016 A80 2.09454 -0.00038 -0.00367 0.00325 -0.00042 2.09412 A81 2.09519 -0.00059 -0.00335 0.00264 -0.00071 2.09448 A82 2.09353 0.00023 0.00086 -0.00049 0.00037 2.09391 A83 2.09446 0.00036 0.00248 -0.00215 0.00034 2.09479 A84 3.14053 0.00010 0.00054 0.00117 0.00170 3.14224 A85 3.14149 -0.00001 -0.00036 0.00034 -0.00002 3.14148 D1 0.00690 -0.00000 -0.00055 0.00048 -0.00007 0.00683 D2 3.11679 0.00010 0.00683 -0.00392 0.00289 3.11969 D3 -0.00387 -0.00003 -0.00014 -0.00094 -0.00108 -0.00495 D4 3.13198 -0.00003 -0.00016 -0.00072 -0.00087 3.13111 D5 -2.79791 -0.00011 0.00609 -0.00773 -0.00164 -2.79954 D6 -0.71661 -0.00054 0.00606 -0.01071 -0.00465 -0.72126 D7 1.40366 -0.00010 0.00866 -0.01307 -0.00441 1.39924 D8 3.09872 0.00010 -0.00060 0.00219 0.00159 3.10032 D9 -0.00159 0.00020 0.00198 0.00272 0.00470 0.00311 D10 -1.00490 0.00048 -0.00032 0.00908 0.00876 -0.99614 D11 1.08407 -0.00023 -0.00644 0.01208 0.00564 1.08971 D12 -3.14133 0.00021 -0.00215 0.00885 0.00670 -3.13463 D13 2.08570 0.00033 -0.00363 0.00853 0.00491 2.09060 D14 -2.10852 -0.00038 -0.00975 0.01154 0.00179 -2.10673 D15 -0.05074 0.00006 -0.00546 0.00831 0.00285 -0.04789 D16 -0.00421 -0.00017 -0.00161 -0.00265 -0.00426 -0.00847 D17 -3.13648 -0.00017 -0.00442 0.00165 -0.00277 -3.13925 D18 -3.09906 0.00002 0.00147 -0.00213 -0.00065 -3.09971 D19 0.05185 0.00002 -0.00134 0.00217 0.00084 0.05269 D20 -0.00785 0.00003 0.00107 0.00015 0.00122 -0.00663 D21 -3.11600 -0.00008 -0.00675 0.00487 -0.00190 -3.11789 D22 0.00486 -0.00006 -0.00121 -0.00091 -0.00213 0.00273 D23 -3.13339 -0.00000 0.00035 -0.00060 -0.00024 -3.13364 D24 0.00697 -0.00017 -0.00178 -0.00199 -0.00376 0.00321 D25 -3.14058 -0.00009 -0.00186 0.00032 -0.00153 3.14107 D26 0.00788 0.00005 0.00046 0.00131 0.00177 0.00965 D27 3.13968 0.00005 0.00342 -0.00320 0.00022 3.13990 D28 -0.00943 0.00008 0.00087 0.00047 0.00134 -0.00809 D29 3.13826 -0.00001 0.00094 -0.00188 -0.00094 3.13732 D30 -0.94889 -0.00000 0.02544 0.00317 0.02861 -0.92028 D31 1.22212 -0.00009 0.01973 0.00680 0.02652 1.24865 D32 -3.01298 -0.00022 0.02089 0.00521 0.02610 -2.98688 D33 -3.02370 0.00080 0.02759 0.00554 0.03314 -2.99055 D34 -0.85268 0.00070 0.02188 0.00918 0.03106 -0.82163 D35 1.19540 0.00057 0.02304 0.00759 0.03063 1.22603 D36 1.14722 -0.00000 0.02449 0.00552 0.03002 1.17724 D37 -2.96495 -0.00010 0.01878 0.00916 0.02794 -2.93702 D38 -0.91687 -0.00023 0.01994 0.00757 0.02751 -0.88937 D39 1.18731 -0.00073 -0.02267 -0.01186 -0.03453 1.15278 D40 -0.89865 -0.00012 -0.01952 -0.01200 -0.03152 -0.93017 D41 -2.99947 -0.00030 -0.01938 -0.01267 -0.03205 -3.03152 D42 -3.04129 -0.00069 -0.02300 -0.01493 -0.03792 -3.07922 D43 1.15594 -0.00008 -0.01986 -0.01506 -0.03492 1.12102 D44 -0.94488 -0.00026 -0.01971 -0.01574 -0.03545 -0.98033 D45 -0.93784 -0.00053 -0.02333 -0.01081 -0.03414 -0.97198 D46 -3.02380 0.00007 -0.02019 -0.01094 -0.03113 -3.05493 D47 1.15857 -0.00010 -0.02005 -0.01162 -0.03166 1.12691 D48 -3.08056 0.00010 -0.01569 0.01856 0.00287 -3.07769 D49 0.05992 0.00025 -0.00796 0.01197 0.00401 0.06392 D50 1.14077 -0.00034 -0.01488 0.01716 0.00228 1.14305 D51 -2.00194 -0.00019 -0.00716 0.01056 0.00341 -1.99853 D52 -0.96886 -0.00046 -0.01648 0.01694 0.00046 -0.96840 D53 2.17162 -0.00031 -0.00876 0.01035 0.00159 2.17321 D54 1.13073 -0.00026 -0.00361 -0.00195 -0.00557 1.12516 D55 -0.97258 -0.00024 -0.00183 -0.00385 -0.00569 -0.97826 D56 -3.06026 -0.00032 -0.00485 -0.00105 -0.00590 -3.06615 D57 -1.06919 0.00025 0.00305 -0.00527 -0.00222 -1.07140 D58 3.11069 0.00027 0.00483 -0.00717 -0.00233 3.10836 D59 1.02301 0.00019 0.00182 -0.00437 -0.00255 1.02047 D60 -3.11540 -0.00004 -0.00158 -0.00192 -0.00350 -3.11890 D61 1.06448 -0.00002 0.00020 -0.00382 -0.00362 1.06086 D62 -1.02320 -0.00010 -0.00282 -0.00102 -0.00383 -1.02703 D63 1.93534 -0.00022 -0.00041 -0.00471 -0.00512 1.93022 D64 -1.24199 -0.00009 0.00794 -0.00970 -0.00176 -1.24375 D65 -2.16455 -0.00016 -0.00715 0.00064 -0.00651 -2.17106 D66 0.94130 -0.00003 0.00121 -0.00436 -0.00315 0.93815 D67 -0.10200 0.00003 -0.00079 -0.00389 -0.00468 -0.10668 D68 3.00386 0.00016 0.00756 -0.00888 -0.00132 3.00253 D69 0.00033 -0.00012 0.00072 -0.00050 0.00022 0.00054 D70 3.13900 0.00008 0.00453 -0.00392 0.00061 3.13961 D71 -3.14020 -0.00026 -0.00670 0.00582 -0.00087 -3.14107 D72 -0.00153 -0.00007 -0.00289 0.00241 -0.00048 -0.00200 D73 -3.14026 -0.00005 -0.00422 0.00403 -0.00020 -3.14047 D74 0.00949 -0.00008 -0.00492 0.00552 0.00058 0.01007 D75 0.00029 0.00010 0.00299 -0.00214 0.00085 0.00114 D76 -3.13314 0.00006 0.00229 -0.00065 0.00164 -3.13150 D77 3.14022 0.00018 0.00449 -0.00429 0.00019 3.14042 D78 -0.00019 0.00015 0.00351 -0.00343 0.00008 -0.00010 D79 0.00149 -0.00000 0.00076 -0.00095 -0.00019 0.00130 D80 -3.13892 -0.00004 -0.00022 -0.00008 -0.00030 -3.13922 D81 0.00089 -0.00005 -0.00102 0.00047 -0.00055 0.00034 D82 -3.13971 -0.00004 -0.00158 0.00162 0.00004 -3.13967 D83 3.13416 -0.00002 -0.00034 -0.00100 -0.00135 3.13281 D84 -0.00644 -0.00000 -0.00091 0.00015 -0.00076 -0.00720 D85 0.00041 0.00006 0.00078 0.00124 0.00203 0.00244 D86 -3.13482 0.00006 0.00079 0.00101 0.00180 -3.13302 D87 3.13839 -0.00001 -0.00095 0.00092 -0.00002 3.13837 D88 0.00316 -0.00001 -0.00094 0.00068 -0.00025 0.00291 D89 -3.02779 -0.00007 0.00212 -0.00521 -0.00309 -3.03088 D90 0.11415 -0.00007 0.00267 -0.00595 -0.00328 0.11087 D91 0.11757 0.00000 0.00391 -0.00487 -0.00096 0.11660 D92 -3.02369 -0.00000 0.00446 -0.00561 -0.00115 -3.02483 D93 -3.14102 -0.00003 -0.00047 -0.00004 -0.00051 -3.14154 D94 -0.00019 0.00005 0.00142 -0.00090 0.00053 0.00033 D95 -0.00062 0.00001 0.00052 -0.00092 -0.00040 -0.00102 D96 3.14021 0.00009 0.00241 -0.00177 0.00064 3.14085 D97 3.13988 0.00005 0.00061 0.00026 0.00088 3.14075 D98 -0.00094 -0.00003 -0.00130 0.00112 -0.00017 -0.00112 D99 -0.00269 0.00004 0.00117 -0.00087 0.00029 -0.00239 D100 3.13968 -0.00004 -0.00074 -0.00001 -0.00076 3.13892 D101 -3.13612 0.00000 0.00096 -0.00114 -0.00018 -3.13630 D102 0.01313 0.00001 0.00224 -0.00238 -0.00014 0.01299 D103 0.00513 0.00000 0.00041 -0.00040 0.00000 0.00514 D104 -3.12880 0.00001 0.00168 -0.00164 0.00004 -3.12876 D105 3.13755 -0.00001 -0.00127 0.00136 0.00008 3.13763 D106 -0.00204 -0.00001 -0.00134 0.00143 0.00009 -0.00196 D107 -0.00371 -0.00001 -0.00074 0.00064 -0.00010 -0.00381 D108 3.13988 -0.00001 -0.00080 0.00071 -0.00009 3.13979 D109 -0.00307 0.00000 0.00022 -0.00015 0.00008 -0.00299 D110 -3.14070 0.00001 0.00051 -0.00038 0.00012 -3.14058 D111 3.13099 -0.00001 -0.00104 0.00108 0.00004 3.13103 D112 -0.00664 -0.00000 -0.00076 0.00085 0.00008 -0.00656 D113 0.00025 0.00001 0.00043 -0.00032 0.00011 0.00036 D114 -3.13956 -0.00000 0.00009 -0.00018 -0.00010 -3.13965 D115 3.13981 0.00001 0.00049 -0.00038 0.00011 3.13992 D116 0.00001 -0.00000 0.00014 -0.00024 -0.00010 -0.00009 D117 -0.00048 -0.00001 -0.00053 0.00047 -0.00006 -0.00055 D118 -3.14080 0.00001 -0.00015 0.00038 0.00023 -3.14057 D119 3.13716 -0.00001 -0.00080 0.00069 -0.00011 3.13705 D120 -0.00316 0.00000 -0.00042 0.00060 0.00018 -0.00298 D121 0.00188 -0.00000 0.00021 -0.00024 -0.00003 0.00185 D122 -3.14099 -0.00001 -0.00018 -0.00014 -0.00032 -3.14131 D123 -3.14149 0.00001 0.00055 -0.00038 0.00018 -3.14132 D124 -0.00118 -0.00000 0.00017 -0.00029 -0.00011 -0.00129 Item Value Threshold Converged? Maximum Force 0.002223 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.254641 0.000006 NO RMS Displacement 0.047844 0.000004 NO Predicted change in Energy=-1.151108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752851 -1.710241 2.565064 2 9 0 -3.572371 -1.086826 1.750799 3 9 0 -7.011680 -1.096396 -1.415979 4 8 0 -0.872238 0.274765 -1.260146 5 7 0 -2.115677 2.033593 0.716740 6 7 0 1.546771 -1.020890 0.230624 7 7 0 -1.789483 2.733169 -0.390507 8 7 0 -3.486616 3.738078 0.698100 9 7 0 8.645166 0.965773 -1.658099 10 6 0 -1.558110 -0.218991 -0.138089 11 6 0 -0.886830 -1.569456 0.261931 12 6 0 -1.430236 0.795247 1.021606 13 6 0 -3.035786 -0.461364 -0.470807 14 6 0 -0.803685 -2.525008 -0.930045 15 6 0 0.477092 -1.385837 0.870429 16 6 0 -3.969843 -0.880633 0.477042 17 6 0 -3.515760 -0.266939 -1.768004 18 6 0 2.648816 -0.969790 1.054448 19 6 0 -5.306735 -1.101162 0.191900 20 6 0 -4.848935 -0.475547 -2.105954 21 6 0 -3.130082 2.641283 1.348509 22 6 0 2.403347 -1.311229 2.361269 23 6 0 -5.723050 -0.890196 -1.113726 24 6 0 3.943695 -0.563505 0.490708 25 6 0 -2.641352 3.744436 -0.358479 26 6 0 5.125151 -0.617974 1.245633 27 6 0 4.008923 -0.108389 -0.834670 28 6 0 6.335122 -0.225135 0.699521 29 6 0 5.213535 0.286003 -1.393132 30 6 0 6.385355 0.230405 -0.626256 31 6 0 7.631075 0.635566 -1.194630 32 1 0 -1.527742 -2.014943 1.028349 33 1 0 -0.371378 1.016403 1.178234 34 1 0 -1.854086 0.402003 1.945371 35 1 0 -0.150410 -2.114506 -1.701640 36 1 0 -1.794585 -2.692342 -1.359505 37 1 0 -0.401350 -3.489016 -0.608536 38 1 0 -1.065238 1.230141 -1.318088 39 1 0 -2.809862 0.049676 -2.527410 40 1 0 -5.994615 -1.424739 0.963988 41 1 0 -5.208366 -0.322636 -3.117370 42 1 0 -3.561137 2.262289 2.264673 43 1 0 3.086816 -1.344169 3.197954 44 1 0 -2.643929 4.508329 -1.124042 45 1 0 5.106556 -0.976897 2.269086 46 1 0 3.097116 -0.067456 -1.419463 47 1 0 7.242565 -0.272247 1.291878 48 1 0 5.252811 0.638118 -2.418504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.747197 4.675192 0.000000 4 O 4.605800 4.267370 6.292625 0.000000 5 N 5.065673 3.595588 6.190006 2.923644 0.000000 6 N 2.560298 5.340496 8.715738 3.122935 4.793715 7 N 5.911240 4.728239 6.556562 2.764301 1.349743 8 N 7.151420 4.939152 6.345672 4.760697 2.187485 9 N 9.342633 12.849201 15.793923 9.550751 11.071398 10 C 3.856345 2.894526 5.669592 1.404717 2.473004 11 C 2.830688 3.108342 6.368121 2.391252 3.833911 12 C 3.664096 2.943241 6.377512 2.405963 1.447851 13 C 5.012980 2.369527 4.135741 2.417827 2.912332 14 C 3.911833 4.113504 6.388761 2.820000 5.021361 15 C 1.747303 4.154830 7.835378 3.019543 4.294016 16 C 5.229907 1.350169 3.589270 3.734693 3.462384 17 C 6.251371 3.613502 3.610178 2.745828 3.664237 18 C 2.534741 6.261131 9.972172 4.393641 5.642229 19 C 6.536166 2.332035 2.343531 4.864810 4.503887 20 C 7.397491 4.108262 2.353506 4.134305 4.661983 21 C 5.957595 3.775746 6.056356 4.183701 1.340686 22 C 1.710228 6.011009 10.146748 5.134149 5.857806 23 C 7.492881 3.587421 1.339568 4.990887 4.991221 24 C 3.974851 7.638910 11.132820 5.192436 6.596362 25 C 7.058414 5.353218 6.606946 3.997672 2.087921 26 C 4.695844 8.724786 12.434457 6.560837 7.729173 27 C 4.972537 8.069573 11.080062 4.914628 6.671258 28 C 6.070217 10.000305 13.541476 7.485735 8.747465 29 C 6.288880 9.431920 12.303148 6.087236 7.824512 30 C 6.758382 10.321908 13.485719 7.285358 8.793331 31 C 8.182180 11.711506 14.746490 8.511215 10.030303 32 H 2.766846 2.358780 6.073883 3.302977 4.102854 33 H 3.259106 3.872694 7.435555 2.597419 2.071287 34 H 3.411996 2.281880 6.335981 3.354930 2.059138 35 H 4.379963 4.968428 6.942275 2.534673 5.188214 36 H 4.780815 3.925836 5.456035 3.108750 5.171881 37 H 3.816799 4.625187 7.076232 3.848686 5.932494 38 H 5.199054 4.590438 6.386121 0.976396 2.426825 39 H 6.459375 4.491784 4.494890 2.326158 3.865531 40 H 6.940696 2.569149 2.608922 5.837280 5.202629 41 H 8.351743 5.192257 2.597186 4.754806 5.460489 42 H 5.872114 3.388328 6.060876 4.858475 2.130200 43 H 2.445802 6.819476 11.105377 6.178164 6.680691 44 H 7.988631 6.358654 7.111640 4.591348 3.129192 45 H 4.424945 8.695083 12.666713 7.054651 7.977059 46 H 4.906198 7.454645 10.161028 3.987262 6.012568 47 H 6.767955 10.855275 14.532557 8.524205 9.655277 48 H 7.113394 9.911728 12.427041 6.244201 8.128452 6 7 8 9 10 6 N 0.000000 7 N 5.060569 0.000000 8 N 6.942715 2.252813 0.000000 9 N 7.609292 10.658911 12.665603 0.000000 10 C 3.227890 2.971952 4.480708 10.383687 0.000000 11 C 2.494858 4.444439 5.926132 10.048525 1.560252 12 C 3.575832 2.424595 3.604665 10.427062 1.545938 13 C 4.669572 3.429980 4.382340 11.827554 1.533940 14 C 3.022278 5.376925 7.005371 10.099327 2.552267 15 C 1.298749 4.867600 6.480369 8.867974 2.553563 16 C 5.523896 4.308849 4.649179 12.926968 2.575386 17 C 5.494740 3.725342 4.703475 12.223738 2.547806 18 C 1.376880 5.958044 7.741739 6.860068 4.436672 19 C 6.854085 5.235681 5.194932 14.224987 3.865140 20 C 6.830962 4.753826 5.241494 13.578245 3.842895 21 C 6.044347 2.197687 1.324050 12.267987 3.586397 22 C 2.314664 6.442768 7.934311 7.765331 4.809669 23 C 7.394231 5.396737 5.450254 14.497814 4.330024 24 C 2.453995 6.671876 8.588139 5.390723 5.548327 25 C 6.371479 1.322636 1.353097 11.695960 4.114698 26 C 3.741308 7.856162 9.666308 4.830158 6.836654 27 C 2.833673 6.472500 8.563165 4.829763 5.611534 28 C 4.876617 8.714868 10.591203 3.508980 7.937552 29 C 4.217786 7.485730 9.590761 3.508331 6.905457 30 C 5.070688 8.552624 10.559995 2.590794 7.971129 31 C 6.464824 9.684702 11.696625 1.162851 9.289115 32 H 3.328233 4.962482 6.086337 10.935709 2.141714 33 H 2.954289 2.723832 4.164463 9.452271 2.160379 34 H 4.065810 3.300732 3.917937 11.114726 2.194092 35 H 2.794649 5.282573 7.151346 9.319452 2.831835 36 H 4.060409 5.511366 6.960388 11.066137 2.768617 37 H 3.254383 6.378874 7.965993 10.138352 3.500354 38 H 3.779979 1.908934 4.027136 9.719951 1.932694 39 H 5.266224 3.578919 4.946333 11.524436 2.710705 40 H 7.587715 6.066794 5.745906 15.063635 4.727682 41 H 7.571558 5.335025 5.831949 13.989633 4.712879 42 H 6.403697 3.226526 2.153522 12.886541 3.992760 43 H 3.358764 7.299317 8.676895 7.733844 5.828425 44 H 7.068900 2.102223 2.150258 11.843926 4.949613 45 H 4.102357 8.270029 9.926811 5.631919 7.126477 46 H 2.456704 5.725478 7.893775 5.648484 4.830736 47 H 5.841986 9.666480 11.469551 3.493186 8.916250 48 H 4.848187 7.622068 9.782666 3.491940 7.233504 11 12 13 14 15 11 C 0.000000 12 C 2.542482 0.000000 13 C 2.526417 2.526689 0.000000 14 C 1.529968 3.902000 3.074378 0.000000 15 C 1.504748 2.901359 3.872192 2.485921 0.000000 16 C 3.166342 3.091073 1.395230 3.835156 4.492796 17 C 3.567697 3.641370 1.396745 3.627175 4.914888 18 C 3.672665 4.444670 5.907588 4.275123 2.218860 19 C 4.445195 4.394545 2.450659 4.854230 5.830445 20 C 4.743605 4.804587 2.441601 4.684773 6.168796 21 C 4.893174 2.530651 3.597947 6.106922 5.427519 22 C 3.911415 4.574746 6.190888 4.753005 2.436930 23 C 5.073742 5.082186 2.796181 5.187148 6.528728 24 C 4.939458 5.568410 7.046140 5.329507 3.582981 25 C 5.630338 3.474068 4.225748 6.558173 6.128181 26 C 6.165784 6.709730 8.340958 6.597078 4.725975 27 C 5.225481 5.817797 7.062925 5.386125 4.124690 28 C 7.359026 7.838730 9.446660 7.675120 5.974358 29 C 6.587596 7.087311 8.334299 6.657565 5.509324 30 C 7.544074 8.007369 9.447783 7.704991 6.305543 31 C 8.918430 9.329767 10.747516 9.011349 7.715569 32 H 1.093902 2.811889 2.633490 2.149356 2.107147 33 H 2.791409 1.092988 3.464419 4.144071 2.566204 34 H 2.766985 1.089785 2.824842 4.235417 3.128301 35 H 2.166797 4.185772 3.545874 1.091165 2.745953 36 H 2.171163 4.238599 2.703262 1.092849 3.440941 37 H 2.162895 4.697966 4.015707 1.092956 2.717050 38 H 3.219633 2.407597 2.731691 3.784195 3.743224 39 H 3.755006 3.880046 2.131155 3.633913 4.940655 40 H 5.157839 5.075945 3.426572 5.634156 6.472501 41 H 5.625826 5.714460 3.426901 5.388511 7.025480 42 H 5.083814 2.870221 3.895784 6.381847 5.617832 43 H 4.945790 5.451362 7.192037 5.794027 3.497108 44 H 6.476711 4.456886 5.027735 7.272686 6.961313 45 H 6.348265 6.886679 8.606423 6.896523 4.853391 46 H 4.577654 5.215360 6.218327 4.636307 3.721056 47 H 8.296421 8.742429 10.430116 8.646040 6.869449 48 H 7.053603 7.518122 8.585059 6.992998 6.141740 16 17 18 19 20 16 C 0.000000 17 C 2.371296 0.000000 18 C 6.644395 6.816320 0.000000 19 C 1.384637 2.782938 8.003251 0.000000 20 C 2.758399 1.391073 8.151605 2.425099 0.000000 21 C 3.724050 4.280089 6.820702 4.481234 4.960081 22 C 6.659825 7.292274 1.372814 8.012219 8.558623 23 C 2.367355 2.385091 8.648436 1.386536 1.385831 24 C 7.919901 7.799563 1.469552 9.270858 9.168463 25 C 4.884081 4.340792 7.225383 5.557608 5.073002 26 C 9.131190 9.158087 2.508498 10.496097 10.523108 27 C 8.122663 7.584003 2.482069 9.424485 8.956149 28 C 10.328188 10.155308 3.777477 11.685800 11.533278 29 C 9.444206 8.754820 3.761044 10.729056 10.116391 30 C 10.472908 9.979129 4.269304 11.796076 11.353288 31 C 11.818403 11.197999 5.697230 13.127285 12.562473 32 H 2.748537 3.850626 4.305422 3.976862 4.819120 33 H 4.127877 4.496045 3.616884 5.460282 5.749811 34 H 2.877078 4.122839 4.790791 4.153908 5.113947 35 H 4.566965 3.839725 4.091706 5.585700 4.992573 36 H 3.374454 3.001982 5.342112 4.156188 3.847131 37 H 4.551515 4.628790 4.291331 5.514104 5.577120 38 H 4.014298 2.906670 4.925730 5.070043 4.224508 39 H 3.352277 1.084082 6.608039 3.866969 2.147394 40 H 2.152410 3.866394 8.655869 1.083514 3.411465 41 H 3.842538 2.165366 8.919539 3.401036 1.084221 42 H 3.638767 4.760414 7.104540 4.319295 5.315689 43 H 7.577246 8.331576 2.219600 8.918918 9.584470 44 H 5.776022 4.896730 7.922673 6.347333 5.537619 45 H 9.252119 9.547065 2.741511 10.619169 10.885959 46 H 7.362058 6.625058 2.671220 8.619150 7.986083 47 H 11.258427 11.185010 4.652470 12.624657 12.561487 48 H 9.785098 8.839124 4.628991 11.015594 10.167753 21 22 23 24 25 21 C 0.000000 22 C 6.875091 0.000000 23 C 5.025677 8.848231 0.000000 24 C 7.813118 2.535895 9.804432 0.000000 25 C 2.090362 7.642366 5.616679 7.914689 0.000000 26 C 8.875934 3.022162 11.105140 1.403110 9.051097 27 C 7.955650 3.773424 9.767313 1.402858 7.700466 28 C 9.910985 4.404527 12.211866 2.424257 9.871876 29 C 9.092849 4.954174 11.003200 2.425492 8.644681 30 C 10.012770 5.211366 12.169916 2.799930 9.690281 31 C 11.238014 6.615404 13.441248 4.227872 10.765081 32 H 4.934616 4.210148 4.842949 5.686154 6.027758 33 H 3.206194 3.810058 6.126059 4.646359 3.867355 34 H 2.645522 4.608022 5.098700 6.054957 4.135138 35 H 6.387440 4.865610 5.735756 4.896294 6.506617 36 H 6.128985 5.777046 4.329085 6.393989 6.568956 37 H 6.989748 4.629127 5.943869 5.352230 7.576475 38 H 3.655905 5.659268 5.121798 5.619458 3.118759 39 H 4.673512 7.275218 3.371725 7.422638 4.287646 40 H 4.988581 8.514168 2.162493 9.986778 6.301878 41 H 5.748753 9.430323 2.145137 9.840552 5.544558 42 H 1.081111 6.953735 5.101530 8.213072 3.150189 43 H 7.612758 1.080859 9.818880 2.944972 8.447131 44 H 3.136194 8.455155 6.214915 8.469220 1.081492 45 H 9.043279 2.725365 11.345981 2.164663 9.445907 46 H 7.333276 4.040078 8.863730 2.147444 6.970381 47 H 10.774213 5.063706 13.201362 3.407235 10.795797 48 H 9.406166 5.896239 11.158303 3.408987 8.729875 26 27 28 29 30 26 C 0.000000 27 C 2.415222 0.000000 28 C 1.384410 2.789009 0.000000 29 C 2.790711 1.385105 2.428666 0.000000 30 C 2.410774 2.409491 1.402756 1.401553 0.000000 31 C 3.715629 3.715242 2.451145 2.450733 1.427943 32 H 6.801449 6.144952 8.070697 7.523479 8.390256 33 H 5.734767 4.950149 6.837230 6.191661 7.037572 34 H 7.087999 6.508763 8.307139 7.817310 8.633139 35 H 6.225558 4.698531 7.169200 5.884686 7.026470 36 H 7.679355 6.374400 8.741787 7.614816 8.717312 37 H 6.497925 5.561500 7.598946 6.811263 7.739107 38 H 6.950475 5.269959 7.807298 6.349805 7.549135 39 H 8.811699 7.027531 9.701512 8.106623 9.391436 40 H 11.152551 10.248840 12.390779 11.580384 12.590951 41 H 11.220721 9.498160 12.158548 10.581090 11.871221 42 H 9.207928 8.516563 10.323415 9.709795 10.555507 43 H 2.914400 4.317347 4.248046 5.315870 5.290012 44 H 9.604839 8.102979 10.312827 8.924135 10.003819 45 H 1.084725 3.404762 2.130271 3.875333 3.387611 46 H 3.393926 1.083998 3.872937 2.145893 3.395647 47 H 2.145952 3.873693 1.084693 3.411434 2.160256 48 H 3.875560 2.147804 3.411551 1.084857 2.158944 31 32 33 34 35 31 C 0.000000 32 H 9.790340 0.000000 33 H 8.355523 3.247876 0.000000 34 H 9.994120 2.605582 1.778878 0.000000 35 H 8.268704 3.059378 4.259706 4.747212 0.000000 36 H 9.997261 2.496381 4.713855 4.527772 1.776025 37 H 9.048510 2.474074 4.846880 4.875748 1.774015 38 H 8.717489 4.031159 2.599759 3.458071 3.488651 39 H 10.541951 4.306960 4.540106 4.587310 3.526792 40 H 13.948617 4.506156 6.133993 4.630776 6.460347 41 H 13.017923 5.796368 6.606186 6.116179 5.549595 42 H 11.827028 4.894681 3.592651 2.544924 6.820633 43 H 6.623023 5.143079 4.648728 5.388004 5.922759 44 H 10.980846 6.959291 4.760096 5.187201 7.100225 45 H 4.579363 6.828680 5.930511 7.103287 6.685545 46 H 4.593645 5.583350 4.466904 6.004739 3.849216 47 H 2.675404 8.945653 7.723060 9.144983 8.186034 48 H 2.674698 8.055769 6.686638 8.343089 6.106196 36 37 38 39 40 36 H 0.000000 37 H 1.771934 0.000000 38 H 3.989930 4.818159 0.000000 39 H 3.148564 4.690986 2.428924 0.000000 40 H 4.964443 6.165930 6.046075 4.950395 0.000000 41 H 4.512150 6.279142 4.776406 2.497898 4.300035 42 H 6.387781 7.163595 4.486760 5.331429 4.605190 43 H 6.812934 5.590798 6.652913 8.336270 9.352512 44 H 7.254412 8.321805 3.643684 4.677239 7.126588 45 H 7.983431 6.702870 7.471939 9.312889 11.186592 46 H 5.551789 4.960236 4.361103 6.011127 9.496454 47 H 9.724031 8.508150 8.836780 10.758340 13.291302 48 H 7.866336 7.230405 6.440431 8.084852 11.924816 41 42 43 44 45 41 H 0.000000 42 H 6.193674 0.000000 43 H 10.475538 7.620553 0.000000 44 H 5.821334 4.167656 9.261361 0.000000 45 H 11.655024 9.253174 2.253228 10.083205 0.000000 46 H 8.481099 7.958197 4.790683 7.347426 4.297712 47 H 13.208698 11.139577 4.695998 11.244258 2.452346 48 H 10.528423 10.112159 6.337633 8.888907 4.960157 46 47 48 46 H 0.000000 47 H 4.957627 0.000000 48 H 2.478496 4.307530 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762731 0.0625467 0.0595889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7709399972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.001393 -0.001237 0.004721 Rot= 1.000000 -0.000066 -0.000184 -0.000028 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3540 234. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75039184 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000353520 -0.000041279 -0.000002605 2 9 0.000147567 -0.000501390 0.000141515 3 9 0.000261761 0.000025438 0.000107755 4 8 -0.000041881 -0.000896910 0.000315777 5 7 -0.000052874 -0.000529205 -0.000187680 6 7 0.000025622 -0.000080208 0.000368701 7 7 -0.000084670 0.000226104 0.000339900 8 7 0.000165828 -0.000171477 -0.000060336 9 7 -0.000409869 -0.000131156 0.000218273 10 6 0.000130209 0.000140261 -0.000224078 11 6 -0.000009219 0.000246735 -0.000404658 12 6 0.000317286 0.000262178 -0.000089794 13 6 0.000049667 0.000236575 -0.000205678 14 6 -0.000028804 0.000136680 0.000017975 15 6 0.000485746 -0.000170239 -0.000070990 16 6 -0.000021109 0.000140238 -0.000171358 17 6 0.000179054 -0.000238091 0.000162784 18 6 -0.000181500 0.000182932 -0.000301770 19 6 -0.000000733 0.000023906 -0.000129387 20 6 -0.000035631 -0.000095037 0.000178932 21 6 0.000293246 0.000846672 -0.000523096 22 6 0.000088424 -0.000058525 0.000057911 23 6 -0.000336863 -0.000012876 -0.000188346 24 6 0.000134445 0.000042275 -0.000191380 25 6 -0.000614758 -0.000125122 0.000493943 26 6 -0.000183443 0.000156767 -0.000413683 27 6 -0.000181145 -0.000200805 0.000400547 28 6 -0.000359492 0.000052943 -0.000351551 29 6 0.000219544 -0.000133229 0.000561075 30 6 0.000023189 -0.000016946 0.000086161 31 6 0.000749034 0.000238241 -0.000371879 32 1 -0.000291159 -0.000184513 0.000326224 33 1 0.000011678 0.000025760 -0.000115896 34 1 0.000055962 0.000010756 -0.000067353 35 1 -0.000042441 0.000114720 0.000184711 36 1 -0.000156934 0.000057305 -0.000023735 37 1 0.000023348 -0.000050280 0.000027904 38 1 0.000087500 0.000348163 -0.000068398 39 1 0.000194427 0.000083158 0.000089043 40 1 0.000015586 0.000025368 -0.000067249 41 1 -0.000018828 -0.000001042 0.000099844 42 1 -0.000111510 0.000057320 0.000026919 43 1 -0.000052395 0.000007775 -0.000108434 44 1 -0.000041592 0.000013251 0.000073644 45 1 -0.000044202 -0.000060425 0.000094352 46 1 -0.000212137 -0.000066169 0.000066687 47 1 0.000093501 0.000060230 -0.000146191 48 1 0.000114083 0.000003179 0.000044951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896910 RMS 0.000236881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775855 RMS 0.000206800 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.26D-05 DEPred=-1.15D-04 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.5227D-01 4.1069D-01 Trust test= 7.17D-01 RLast= 1.37D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00236 0.00373 0.00614 0.00691 0.00739 Eigenvalues --- 0.00977 0.01160 0.01271 0.01463 0.01693 Eigenvalues --- 0.01697 0.01697 0.01717 0.01794 0.01825 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02158 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02301 0.02368 0.02498 Eigenvalues --- 0.02532 0.02572 0.02716 0.03779 0.04711 Eigenvalues --- 0.04838 0.05119 0.05515 0.05610 0.05686 Eigenvalues --- 0.05847 0.06475 0.07385 0.09230 0.12769 Eigenvalues --- 0.14179 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16055 0.16145 0.16983 Eigenvalues --- 0.17161 0.18451 0.19111 0.21608 0.22113 Eigenvalues --- 0.22478 0.23001 0.23292 0.23625 0.23888 Eigenvalues --- 0.24106 0.24301 0.24683 0.24834 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25282 Eigenvalues --- 0.25912 0.26944 0.27611 0.29247 0.29504 Eigenvalues --- 0.29588 0.31242 0.32155 0.33295 0.34396 Eigenvalues --- 0.34443 0.34459 0.34496 0.34723 0.34871 Eigenvalues --- 0.35322 0.35392 0.35407 0.35455 0.35484 Eigenvalues --- 0.35518 0.35606 0.35801 0.35824 0.35871 Eigenvalues --- 0.35956 0.39827 0.41129 0.41676 0.42389 Eigenvalues --- 0.42915 0.42971 0.44702 0.45490 0.45881 Eigenvalues --- 0.46662 0.46741 0.47352 0.47609 0.47663 Eigenvalues --- 0.47967 0.48131 0.48321 0.49384 0.51890 Eigenvalues --- 0.52904 0.53333 0.55457 0.56911 0.59254 Eigenvalues --- 0.61510 0.64671 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.89762546D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23532 0.20939 0.18970 0.36560 Iteration 1 RMS(Cart)= 0.02267836 RMS(Int)= 0.00016218 Iteration 2 RMS(Cart)= 0.00031643 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30192 -0.00011 0.00268 -0.00377 -0.00109 3.30084 R2 3.23186 0.00023 0.00248 -0.00283 -0.00035 3.23151 R3 2.55145 0.00025 0.00255 -0.00302 -0.00047 2.55098 R4 2.53142 -0.00028 -0.00310 0.00378 0.00067 2.53209 R5 2.65453 -0.00037 -0.00303 0.00314 0.00012 2.65465 R6 1.84512 0.00033 -0.00025 0.00044 0.00020 1.84532 R7 2.55064 -0.00018 -0.00043 -0.00023 -0.00066 2.54999 R8 2.73604 0.00046 -0.00155 0.00229 0.00074 2.73678 R9 2.53353 0.00026 0.00196 -0.00201 -0.00005 2.53348 R10 2.45428 -0.00040 -0.00269 0.00309 0.00039 2.45467 R11 2.60193 -0.00048 -0.00110 0.00056 -0.00054 2.60139 R12 2.49942 0.00026 0.00051 -0.00029 0.00022 2.49964 R13 2.50209 -0.00051 -0.00297 0.00283 -0.00014 2.50195 R14 2.55698 -0.00068 -0.00126 0.00084 -0.00042 2.55656 R15 2.19747 -0.00048 -0.00071 0.00067 -0.00004 2.19743 R16 2.94845 -0.00030 0.00152 -0.00364 -0.00212 2.94633 R17 2.92140 0.00030 0.00014 -0.00044 -0.00030 2.92110 R18 2.89873 -0.00037 -0.00053 0.00003 -0.00050 2.89823 R19 2.89122 -0.00034 -0.00038 -0.00014 -0.00053 2.89069 R20 2.84356 -0.00008 -0.00061 0.00031 -0.00031 2.84326 R21 2.06718 0.00048 0.00118 -0.00070 0.00047 2.06765 R22 2.06545 -0.00000 0.00019 -0.00012 0.00007 2.06551 R23 2.05940 -0.00008 0.00029 -0.00035 -0.00006 2.05933 R24 2.63660 -0.00003 -0.00103 0.00133 0.00030 2.63691 R25 2.63947 -0.00044 -0.00041 -0.00016 -0.00057 2.63890 R26 2.06200 -0.00012 -0.00039 0.00043 0.00004 2.06205 R27 2.06519 0.00014 0.00025 -0.00016 0.00009 2.06527 R28 2.06539 0.00006 0.00011 -0.00000 0.00010 2.06549 R29 2.61658 0.00006 -0.00047 0.00075 0.00028 2.61686 R30 2.62875 0.00006 -0.00059 0.00084 0.00025 2.62900 R31 2.04862 0.00009 0.00024 -0.00019 0.00005 2.04867 R32 2.59424 0.00009 -0.00033 0.00068 0.00035 2.59459 R33 2.77705 -0.00007 0.00009 -0.00035 -0.00026 2.77679 R34 2.62017 -0.00010 0.00047 -0.00084 -0.00037 2.61981 R35 2.04754 -0.00007 -0.00014 0.00003 -0.00011 2.04744 R36 2.61884 -0.00014 0.00024 -0.00056 -0.00032 2.61852 R37 2.04888 -0.00009 -0.00005 -0.00014 -0.00019 2.04869 R38 2.04300 0.00004 0.00032 -0.00041 -0.00010 2.04291 R39 2.04253 -0.00012 -0.00024 0.00004 -0.00019 2.04233 R40 2.65149 -0.00031 -0.00140 0.00135 -0.00005 2.65144 R41 2.65102 -0.00062 -0.00078 -0.00011 -0.00089 2.65013 R42 2.04372 -0.00004 -0.00012 -0.00006 -0.00018 2.04355 R43 2.61616 0.00011 -0.00010 0.00037 0.00027 2.61643 R44 2.04983 0.00011 0.00066 -0.00069 -0.00002 2.04981 R45 2.61747 0.00026 0.00002 0.00044 0.00045 2.61792 R46 2.04846 0.00014 0.00040 -0.00020 0.00020 2.04866 R47 2.65083 -0.00044 -0.00084 0.00032 -0.00053 2.65030 R48 2.04977 -0.00000 0.00021 -0.00030 -0.00009 2.04968 R49 2.64855 -0.00029 -0.00076 0.00053 -0.00023 2.64832 R50 2.05008 -0.00004 0.00021 -0.00040 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3.13998 D116 -0.00009 -0.00000 0.00019 -0.00029 -0.00010 -0.00018 D117 -0.00055 -0.00000 -0.00040 0.00038 -0.00002 -0.00057 D118 -3.14057 -0.00000 -0.00029 0.00043 0.00014 -3.14043 D119 3.13705 -0.00000 -0.00059 0.00058 -0.00001 3.13704 D120 -0.00298 -0.00000 -0.00048 0.00063 0.00015 -0.00283 D121 0.00185 0.00000 0.00020 -0.00025 -0.00005 0.00180 D122 -3.14131 -0.00000 0.00009 -0.00030 -0.00021 -3.14152 D123 -3.14132 0.00000 0.00034 -0.00023 0.00011 -3.14121 D124 -0.00129 0.00000 0.00023 -0.00028 -0.00005 -0.00134 Item Value Threshold Converged? Maximum Force 0.000776 0.000002 NO RMS Force 0.000207 0.000001 NO Maximum Displacement 0.156425 0.000006 NO RMS Displacement 0.022635 0.000004 NO Predicted change in Energy=-4.989680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746737 -1.697781 2.565016 2 9 0 -3.550271 -1.126810 1.739093 3 9 0 -7.013010 -1.082404 -1.401599 4 8 0 -0.868070 0.266566 -1.275709 5 7 0 -2.121142 2.033680 0.707357 6 7 0 1.549775 -1.021729 0.229542 7 7 0 -1.831826 2.728706 -0.412511 8 7 0 -3.513425 3.722315 0.713374 9 7 0 8.655300 0.946719 -1.649508 10 6 0 -1.552198 -0.216235 -0.147758 11 6 0 -0.884872 -1.565937 0.257054 12 6 0 -1.413666 0.805325 1.004048 13 6 0 -3.031857 -0.454569 -0.473291 14 6 0 -0.800176 -2.524278 -0.932215 15 6 0 0.477723 -1.382489 0.868170 16 6 0 -3.958055 -0.893632 0.473542 17 6 0 -3.520948 -0.240003 -1.763566 18 6 0 2.648716 -0.967714 1.056844 19 6 0 -5.296576 -1.112013 0.193730 20 6 0 -4.856292 -0.444925 -2.095703 21 6 0 -3.126204 2.634139 1.360551 22 6 0 2.398126 -1.301408 2.364889 23 6 0 -5.722444 -0.878222 -1.104700 24 6 0 3.945670 -0.565790 0.495106 25 6 0 -2.695271 3.729597 -0.364046 26 6 0 5.124643 -0.613619 1.254300 27 6 0 4.015720 -0.121766 -0.833286 28 6 0 6.336589 -0.225038 0.709157 29 6 0 5.222403 0.268381 -1.390856 30 6 0 6.391669 0.219512 -0.619860 31 6 0 7.639395 0.620132 -1.187499 32 1 0 -1.528481 -2.008733 1.023127 33 1 0 -0.354670 1.039924 1.138913 34 1 0 -1.814377 0.411942 1.937987 35 1 0 -0.145726 -2.116142 -1.704102 36 1 0 -1.790577 -2.692371 -1.362647 37 1 0 -0.398498 -3.487618 -0.607709 38 1 0 -1.058286 1.222247 -1.339298 39 1 0 -2.821259 0.090421 -2.522875 40 1 0 -5.977976 -1.452032 0.964418 41 1 0 -5.222732 -0.275375 -3.101832 42 1 0 -3.529174 2.256807 2.290028 43 1 0 3.078071 -1.330084 3.204464 44 1 0 -2.726705 4.488036 -1.134245 45 1 0 5.102771 -0.963934 2.280653 46 1 0 3.106008 -0.085812 -1.421857 47 1 0 7.241950 -0.267061 1.304983 48 1 0 5.265097 0.611888 -2.418901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412758 0.000000 3 F 8.736498 4.675091 0.000000 4 O 4.606238 4.269043 6.292524 0.000000 5 N 5.059588 3.618782 6.171551 2.936909 0.000000 6 N 2.560538 5.319798 8.716971 3.125933 4.799944 7 N 5.925238 4.737875 6.507497 2.781380 1.349396 8 N 7.138277 4.956558 6.309162 4.785035 2.188602 9 N 9.343498 12.835813 15.801099 9.554941 11.084583 10 C 3.852171 2.895107 5.669465 1.404779 2.473264 11 C 2.829526 3.081173 6.367025 2.389082 3.832542 12 C 3.656433 2.972964 6.379914 2.405250 1.448242 13 C 5.005463 2.369663 4.135881 2.417826 2.900812 14 C 3.912373 4.080664 6.395203 2.812722 5.020769 15 C 1.746729 4.128997 7.832815 3.021053 4.295367 16 C 5.211141 1.349918 3.589504 3.735499 3.463824 17 C 6.250990 3.613295 3.610423 2.744518 3.637932 18 C 2.534779 6.238447 9.970258 4.396821 5.646420 19 C 6.518263 2.331940 2.343523 4.865326 4.499175 20 C 7.394990 4.108079 2.353633 4.133343 4.634832 21 C 5.934302 3.803664 6.045612 4.201719 1.340658 22 C 1.710043 5.983773 10.139225 5.136199 5.856109 23 C 7.482566 3.587101 1.339925 4.990464 4.973138 24 C 3.974808 7.619145 11.133600 5.196219 6.603673 25 C 7.062808 5.360868 6.547880 4.020246 2.086543 26 C 4.696748 8.703592 12.433671 6.564166 7.733611 27 C 4.971773 8.054283 11.085066 4.919141 6.684355 28 C 6.071213 9.981180 13.542605 7.489224 8.754143 29 C 6.288584 9.418224 12.309754 6.091561 7.838777 30 C 6.759045 10.306280 13.490423 7.289455 8.804581 31 C 8.183082 11.697238 14.752540 8.515266 10.042743 32 H 2.765995 2.319057 6.067737 3.301179 4.097812 33 H 3.277483 3.907278 7.435857 2.586902 2.072249 34 H 3.376893 2.328228 6.357019 3.353279 2.058784 35 H 4.381425 4.942195 6.951237 2.526380 5.190224 36 H 4.780555 3.894650 5.465100 3.100627 5.170082 37 H 3.818542 4.584165 7.082873 3.841955 5.931411 38 H 5.198878 4.604839 6.385454 0.976499 2.444766 39 H 6.466443 4.491935 4.494836 2.324091 3.834165 40 H 6.916941 2.568977 2.608823 5.838056 5.204944 41 H 8.352902 5.191976 2.597533 4.753053 5.427846 42 H 5.830764 3.428242 6.075817 4.874117 2.130068 43 H 2.445243 6.791432 11.095363 6.180070 6.676996 44 H 8.000854 6.360882 7.033753 4.614688 3.127630 45 H 4.426559 8.671502 12.663536 7.057817 7.977836 46 H 4.905074 7.441863 10.167995 3.992346 6.029005 47 H 6.769227 10.835112 14.532524 8.527435 9.660127 48 H 7.112635 9.900641 12.436134 6.248350 8.145644 6 7 8 9 10 6 N 0.000000 7 N 5.090504 0.000000 8 N 6.955289 2.254474 0.000000 9 N 7.608817 10.709129 12.702953 0.000000 10 C 3.226982 2.970011 4.483318 10.382713 0.000000 11 C 2.494879 4.448483 5.923102 10.048049 1.559132 12 C 3.566507 2.425056 3.605872 10.413714 1.545779 13 C 4.669796 3.402500 4.368803 11.829485 1.533677 14 C 3.021523 5.378498 7.006398 10.097938 2.551073 15 C 1.298957 4.886317 6.481686 8.867732 2.552026 16 C 5.514720 4.292701 4.643510 12.922498 2.575467 17 C 5.504163 3.673108 4.672821 12.234473 2.547033 18 C 1.376597 5.991477 7.751538 6.860644 4.434351 19 C 6.847040 5.207989 5.178840 14.222895 3.865152 20 C 6.839383 4.696005 5.201932 13.590396 3.842373 21 C 6.042296 2.197296 1.323974 12.276469 3.588471 22 C 2.314655 6.469024 7.931692 7.766703 4.805836 23 C 7.394996 5.350324 5.417574 14.503336 4.329540 24 C 2.453308 6.712446 8.606602 5.391444 5.546351 25 C 6.399052 1.322750 1.352873 11.757222 4.113756 26 C 3.741171 7.895686 9.680348 4.830351 6.834024 27 C 2.832035 6.518899 8.594018 4.830484 5.610756 28 C 4.876304 8.758182 10.611522 3.508951 7.935196 29 C 4.216428 7.534753 9.626637 3.508821 6.904735 30 C 5.070118 8.600286 10.590469 2.590952 7.969804 31 C 6.464301 9.733998 11.731252 1.162829 9.287947 32 H 3.328606 4.959477 6.072962 10.935588 2.141164 33 H 2.950302 2.727800 4.165818 9.432048 2.160447 34 H 4.036301 3.300385 3.917271 11.080174 2.194009 35 H 2.794896 5.289962 7.160529 9.318914 2.830198 36 H 4.060057 5.503866 6.958899 11.065334 2.768399 37 H 3.252285 6.382415 7.964369 10.135085 3.499218 38 H 3.781358 1.930471 4.060974 9.722443 1.932083 39 H 5.283807 3.520393 4.913559 11.541552 2.710302 40 H 7.575767 6.046906 5.736802 15.057204 4.727752 41 H 7.584323 5.268320 5.784380 14.007232 4.711993 42 H 6.386715 3.226050 2.152626 12.872361 3.995894 43 H 3.358710 7.325529 8.670645 7.736302 5.823868 44 H 7.106737 2.101654 2.149175 11.931323 4.948009 45 H 4.102947 8.305261 9.932579 5.631804 7.123541 46 H 2.454571 5.772564 7.929561 5.649122 4.831069 47 H 5.841828 9.708647 11.486654 3.492827 8.913477 48 H 4.846295 7.672864 9.825903 3.492499 7.233215 11 12 13 14 15 11 C 0.000000 12 C 2.541753 0.000000 13 C 2.525488 2.527529 0.000000 14 C 1.529690 3.900223 3.078101 0.000000 15 C 1.504587 2.895228 3.870105 2.485577 0.000000 16 C 3.153303 3.105126 1.395390 3.821957 4.480050 17 C 3.576297 3.632222 1.396444 3.648514 4.921451 18 C 3.672027 4.432765 5.905383 4.274822 2.218298 19 C 4.435447 4.405654 2.450735 4.845601 5.819842 20 C 4.750191 4.798255 2.441490 4.704199 6.173758 21 C 4.886913 2.530700 3.593327 6.105444 5.418859 22 C 3.910374 4.562891 6.185234 4.753467 2.436122 23 C 5.072419 5.083967 2.795965 5.193070 6.525993 24 C 4.938734 5.555309 7.045285 5.328787 3.582294 25 C 5.630807 3.473552 4.199103 6.559356 6.141635 26 C 6.165685 6.695186 8.338966 6.598102 4.725899 27 C 5.224009 5.806336 7.064609 5.382816 4.123324 28 C 7.358798 7.824006 9.445563 7.675547 5.974219 29 C 6.586284 7.075400 8.336509 6.654378 5.508226 30 C 7.543530 7.993967 9.448741 7.703803 6.305188 31 C 8.917890 9.316389 10.748986 9.009931 7.715298 32 H 1.094153 2.816464 2.629607 2.149321 2.107380 33 H 2.801661 1.093023 3.464108 4.146274 2.575707 34 H 2.757086 1.089753 2.836788 4.229427 3.101325 35 H 2.166840 4.180517 3.550419 1.091187 2.746547 36 H 2.170849 4.239951 2.709149 1.092896 3.440570 37 H 2.162691 4.696561 4.018960 1.093011 2.716164 38 H 3.217511 2.406530 2.730688 3.777404 3.743913 39 H 3.771090 3.864142 2.131234 3.667645 4.954991 40 H 5.143253 5.092166 3.426596 5.617521 6.456792 41 H 5.636018 5.703959 3.426554 5.415146 7.034331 42 H 5.073332 2.869829 3.903181 6.378797 5.596551 43 H 4.944468 5.438520 7.184959 5.794740 3.496116 44 H 6.479093 4.456314 4.995930 7.274948 6.981482 45 H 6.348955 6.871968 8.603245 6.899418 4.854005 46 H 4.575657 5.206400 6.221668 4.630782 3.719338 47 H 8.296413 8.726985 10.428256 8.647305 6.869480 48 H 7.051650 7.507322 8.588491 6.988083 6.140141 16 17 18 19 20 16 C 0.000000 17 C 2.371275 0.000000 18 C 6.632885 6.822685 0.000000 19 C 1.384782 2.782851 7.993338 0.000000 20 C 2.758476 1.391205 8.157022 2.424945 0.000000 21 C 3.731478 4.263405 6.812877 4.483931 4.941612 22 C 6.644134 7.294256 1.373000 7.997390 8.559032 23 C 2.367310 2.384955 8.646191 1.386342 1.385660 24 C 7.910551 7.807568 1.469415 9.263277 9.176134 25 C 4.865227 4.289304 7.255471 5.524409 5.009519 26 C 9.120493 9.164788 2.508901 10.486897 10.529484 27 C 8.116938 7.594786 2.481315 9.420945 8.967203 28 C 10.319023 10.162954 3.777944 11.678310 11.541065 29 C 9.439654 8.766045 3.760722 10.726850 10.128460 30 C 10.466681 9.988953 4.269723 11.791944 11.363811 31 C 11.813188 11.208254 5.697825 13.124309 12.573837 32 H 2.729162 3.855384 4.305095 3.961129 4.821506 33 H 4.143157 4.481955 3.613541 5.472352 5.738651 34 H 2.905939 4.127822 4.753848 4.182174 5.124268 35 H 4.557468 3.862066 4.092753 5.580438 5.013556 36 H 3.362293 3.028040 5.341882 4.148719 3.871304 37 H 4.535230 4.651097 4.290241 5.502451 5.598575 38 H 4.021441 2.895321 4.927402 5.075632 4.216214 39 H 3.352489 1.084110 6.622286 3.866909 2.147191 40 H 2.152406 3.866251 8.640772 1.083457 3.411273 41 H 3.842518 2.165243 8.929369 3.400903 1.084122 42 H 3.661807 4.760857 7.077048 4.343630 5.319327 43 H 7.560125 8.331665 2.219894 8.902066 9.582765 44 H 5.750092 4.835413 7.966257 6.303039 5.458355 45 H 9.239543 9.552398 2.742281 10.607713 10.890583 46 H 7.358404 6.637551 2.670361 8.617809 7.998828 47 H 11.248289 11.191814 4.652986 12.616000 12.568364 48 H 9.782605 8.851541 4.628326 11.015744 10.181544 21 22 23 24 25 21 C 0.000000 22 C 6.856782 0.000000 23 C 5.015437 8.840860 0.000000 24 C 7.810246 2.536161 9.804561 0.000000 25 C 2.088054 7.661644 5.562764 7.955538 0.000000 26 C 8.867677 3.023302 11.103792 1.403082 9.090303 27 C 7.963355 3.773128 9.771271 1.402388 7.751812 28 C 9.906749 4.405850 12.212167 2.424546 9.917933 29 C 9.103093 4.954432 11.008463 2.425436 8.701948 30 C 10.017103 5.212514 12.173406 2.800492 9.744671 31 C 11.244862 6.616849 13.445842 4.228615 10.823686 32 H 4.921670 4.209380 4.836841 5.685704 6.017814 33 H 3.205004 3.816116 6.125854 4.635270 3.869320 34 H 2.644330 4.567603 5.118150 6.017974 4.133058 35 H 6.390659 4.867409 5.743823 4.896900 6.516793 36 H 6.129553 5.777070 4.337886 6.393600 6.561810 37 H 6.985008 4.630006 5.949819 5.350240 7.577779 38 H 3.682243 5.660090 5.120681 5.621538 3.149228 39 H 4.652365 7.284875 3.371404 7.438424 4.233205 40 H 4.998631 8.493710 2.162361 9.974188 6.276165 41 H 5.724820 9.434790 2.145150 9.853015 5.470222 42 H 1.081060 6.913710 5.114981 8.189145 3.147795 43 H 7.590001 1.080756 9.809289 2.945759 8.465584 44 H 3.133775 8.486784 6.145897 8.527399 1.081399 45 H 9.028220 2.726919 11.342541 2.164620 9.478034 46 H 7.347136 4.039581 8.869615 2.147128 7.023613 47 H 10.766554 5.065166 13.200591 3.407433 10.840078 48 H 9.422723 5.896175 11.165734 3.408702 8.792611 26 27 28 29 30 26 C 0.000000 27 C 2.414466 0.000000 28 C 1.384554 2.788589 0.000000 29 C 2.790042 1.385345 2.427948 0.000000 30 C 2.410796 2.409803 1.402478 1.401430 0.000000 31 C 3.715980 3.715764 2.451311 2.450905 1.428122 32 H 6.801753 6.143703 8.070903 7.522433 8.390069 33 H 5.724542 4.933498 6.823325 6.172418 7.019932 34 H 7.047638 6.477256 8.267649 7.785761 8.597604 35 H 6.227882 4.696115 7.170810 5.882252 7.026265 36 H 7.680487 6.371917 8.742479 7.612406 8.716647 37 H 6.498617 5.555643 7.598681 6.805540 7.736234 38 H 6.951673 5.273325 7.808648 6.352918 7.551483 39 H 8.826102 7.045851 9.716570 8.124877 9.408303 40 H 11.138003 10.240865 12.378174 11.573920 12.582214 41 H 11.232029 9.514142 12.171446 10.598300 11.886943 42 H 9.176090 8.505183 10.295241 9.700147 10.537606 43 H 2.916319 4.317714 4.250368 5.316975 5.292130 44 H 9.663110 8.173197 10.380487 9.003314 10.081152 45 H 1.084711 3.404048 2.130229 3.874647 3.387444 46 H 3.393417 1.084105 3.872629 2.146052 3.395878 47 H 2.146080 3.873225 1.084644 3.410692 2.159804 48 H 3.874791 2.147874 3.410761 1.084756 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.790188 0.000000 33 H 8.336276 3.268876 0.000000 34 H 9.959208 2.603531 1.778659 0.000000 35 H 8.268144 3.059629 4.252899 4.737133 0.000000 36 H 9.996386 2.495591 4.716955 4.531172 1.775997 37 H 9.045302 2.474589 4.852963 4.867428 1.773956 38 H 8.719819 4.030058 2.582604 3.459605 3.480041 39 H 10.558841 4.318779 4.516006 4.584373 3.563395 40 H 13.941213 4.484570 6.153200 4.664525 6.448037 41 H 13.034605 5.802354 6.588775 6.122832 5.578357 42 H 11.811387 4.878795 3.589338 2.543224 6.820813 43 H 6.625585 5.141898 4.654799 5.345528 5.924929 44 H 11.064337 6.949677 4.762696 5.185122 7.113463 45 H 4.579499 6.829823 5.924751 7.060977 6.689737 46 H 4.594005 5.581583 4.449845 5.978838 3.843915 47 H 2.675359 8.946135 7.710021 9.103780 8.188496 48 H 2.674642 8.054063 6.665061 8.315132 6.101647 36 37 38 39 40 36 H 0.000000 37 H 1.772070 0.000000 38 H 3.982590 4.811794 0.000000 39 H 3.186277 4.726520 2.406233 0.000000 40 H 4.948534 6.143759 6.054934 4.950276 0.000000 41 H 4.543823 6.309707 4.763613 2.497213 4.299919 42 H 6.392114 7.155168 4.510832 5.325262 4.637819 43 H 6.813080 5.592329 6.653541 8.344000 9.329773 44 H 7.244774 8.325193 3.673016 4.612619 7.089397 45 H 7.986199 6.706383 7.472754 9.326081 11.169318 46 H 5.547450 4.951432 4.365682 6.031235 9.491029 47 H 9.725478 8.509220 8.837657 10.772580 13.277296 48 H 7.862336 7.222373 6.443855 8.103820 11.921129 41 42 43 44 45 41 H 0.000000 42 H 6.192918 0.000000 43 H 10.477839 7.573485 0.000000 44 H 5.726397 4.165091 9.293565 0.000000 45 H 11.664530 9.213237 2.255417 10.133420 0.000000 46 H 8.498598 7.955602 4.790808 7.417773 4.297294 47 H 13.220756 11.106635 4.698504 11.310830 2.452274 48 H 10.547426 10.110341 6.338500 8.974618 4.959372 46 47 48 46 H 0.000000 47 H 4.957270 0.000000 48 H 2.478416 4.306718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774889 0.0624895 0.0595538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5337544480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.001318 -0.002342 0.000371 Rot= 1.000000 -0.000020 0.000105 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2438 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1451 728. Error on total polarization charges = 0.01025 SCF Done: E(RPBE1PBE) = -1793.75040415 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000247075 -0.000056799 0.000045892 2 9 0.000275862 0.000183255 0.000335575 3 9 0.000487131 0.000094608 0.000154356 4 8 -0.000129568 0.000563057 0.000183739 5 7 -0.000000117 -0.000641893 0.000075638 6 7 -0.000281548 -0.000267808 0.000520222 7 7 -0.000108172 0.000220458 0.000471244 8 7 0.000704337 -0.000837632 -0.000247732 9 7 -0.000395563 -0.000129185 0.000176359 10 6 0.000290103 0.000040096 -0.000176310 11 6 0.000167938 -0.000249984 -0.000135944 12 6 -0.000489394 0.000382325 -0.000101945 13 6 0.000051559 -0.000181671 -0.000103720 14 6 -0.000043404 0.000005090 -0.000136826 15 6 0.000392822 -0.000061426 -0.000307860 16 6 -0.000092326 0.000033259 -0.000324661 17 6 -0.000059023 0.000002000 -0.000018661 18 6 -0.000060957 0.000242714 -0.000005218 19 6 0.000228409 0.000060859 0.000015672 20 6 0.000149740 -0.000061478 0.000188743 21 6 -0.000006091 0.000509377 0.000275934 22 6 0.000225187 -0.000023534 -0.000030711 23 6 -0.000721452 -0.000090033 -0.000335346 24 6 0.000273414 -0.000024605 0.000009606 25 6 -0.000255616 0.000622175 -0.000561542 26 6 -0.000057715 0.000147712 -0.000335006 27 6 -0.000056987 0.000006645 -0.000099131 28 6 -0.000415125 -0.000046427 -0.000102337 29 6 0.000028061 -0.000165632 0.000547322 30 6 0.000033469 0.000032044 -0.000117440 31 6 0.000628198 0.000207421 -0.000236584 32 1 0.000084097 -0.000088820 0.000095794 33 1 0.000021803 -0.000125205 -0.000069759 34 1 -0.000270615 -0.000163948 0.000155926 35 1 -0.000060153 0.000108524 0.000214911 36 1 -0.000161864 0.000060294 -0.000038131 37 1 -0.000026147 -0.000033909 0.000027908 38 1 -0.000144497 -0.000185929 -0.000156646 39 1 0.000147891 -0.000019031 0.000098844 40 1 -0.000010708 0.000001063 -0.000047652 41 1 -0.000062937 -0.000010391 0.000048663 42 1 -0.000078750 -0.000072387 0.000073703 43 1 0.000057592 -0.000010002 -0.000094125 44 1 -0.000013456 0.000081530 -0.000031513 45 1 -0.000055566 -0.000060943 0.000116520 46 1 -0.000137825 -0.000065017 0.000101668 47 1 0.000102481 0.000043134 -0.000091837 48 1 0.000092555 0.000026049 -0.000027603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837632 RMS 0.000240159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716143 RMS 0.000167956 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.23D-05 DEPred=-4.99D-05 R= 2.47D-01 Trust test= 2.47D-01 RLast= 9.84D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00327 0.00389 0.00673 0.00701 0.00870 Eigenvalues --- 0.00965 0.01160 0.01268 0.01496 0.01685 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01821 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02270 0.02282 0.02350 0.02411 0.02505 Eigenvalues --- 0.02555 0.02572 0.02901 0.03841 0.04783 Eigenvalues --- 0.04842 0.05098 0.05511 0.05614 0.05686 Eigenvalues --- 0.05848 0.06688 0.07395 0.09332 0.12796 Eigenvalues --- 0.14500 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16052 0.16147 0.16962 Eigenvalues --- 0.17276 0.18789 0.19012 0.21971 0.22318 Eigenvalues --- 0.22567 0.22988 0.23244 0.23615 0.23963 Eigenvalues --- 0.24057 0.24285 0.24811 0.24880 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.25326 Eigenvalues --- 0.26301 0.27227 0.27802 0.29284 0.29564 Eigenvalues --- 0.29791 0.31441 0.32361 0.33460 0.34359 Eigenvalues --- 0.34436 0.34452 0.34541 0.34804 0.35020 Eigenvalues --- 0.35351 0.35387 0.35408 0.35451 0.35483 Eigenvalues --- 0.35513 0.35604 0.35795 0.35835 0.35918 Eigenvalues --- 0.35952 0.39799 0.41140 0.41678 0.42394 Eigenvalues --- 0.42944 0.43057 0.44575 0.45565 0.45753 Eigenvalues --- 0.46506 0.46727 0.47290 0.47609 0.47636 Eigenvalues --- 0.48085 0.48135 0.48307 0.49144 0.52167 Eigenvalues --- 0.52951 0.53358 0.55308 0.57001 0.59183 Eigenvalues --- 0.61450 0.64851 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.53504963D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39962 0.41777 0.17611 0.05941 -0.05291 Iteration 1 RMS(Cart)= 0.02004133 RMS(Int)= 0.00007926 Iteration 2 RMS(Cart)= 0.00015257 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30084 0.00007 0.00066 -0.00010 0.00057 3.30141 R2 3.23151 0.00036 0.00011 0.00082 0.00093 3.23245 R3 2.55098 0.00037 0.00017 0.00058 0.00076 2.55173 R4 2.53209 -0.00052 -0.00030 -0.00064 -0.00094 2.53115 R5 2.65465 -0.00002 0.00027 -0.00092 -0.00065 2.65399 R6 1.84532 -0.00015 -0.00006 -0.00002 -0.00008 1.84524 R7 2.54999 0.00028 0.00080 -0.00069 0.00011 2.55010 R8 2.73678 -0.00022 -0.00033 -0.00004 -0.00037 2.73641 R9 2.53348 -0.00005 -0.00022 0.00060 0.00038 2.53385 R10 2.45467 -0.00052 -0.00009 -0.00076 -0.00085 2.45383 R11 2.60139 -0.00018 0.00062 -0.00103 -0.00042 2.60098 R12 2.49964 -0.00002 -0.00026 0.00038 0.00013 2.49976 R13 2.50195 -0.00017 0.00055 -0.00127 -0.00073 2.50122 R14 2.55656 -0.00022 0.00045 -0.00095 -0.00049 2.55607 R15 2.19743 -0.00045 0.00010 -0.00038 -0.00029 2.19714 R16 2.94633 0.00042 0.00194 -0.00115 0.00079 2.94713 R17 2.92110 -0.00005 0.00055 -0.00047 0.00008 2.92118 R18 2.89823 -0.00038 0.00036 -0.00101 -0.00065 2.89758 R19 2.89069 -0.00016 0.00042 -0.00077 -0.00035 2.89034 R20 2.84326 0.00013 0.00043 -0.00042 0.00001 2.84327 R21 2.06765 0.00005 -0.00044 0.00081 0.00037 2.06802 R22 2.06551 -0.00001 -0.00012 0.00014 0.00002 2.06553 R23 2.05933 0.00029 -0.00006 0.00038 0.00033 2.05966 R24 2.63691 -0.00033 -0.00018 -0.00028 -0.00046 2.63645 R25 2.63890 -0.00022 0.00052 -0.00083 -0.00032 2.63858 R26 2.06205 -0.00015 -0.00006 -0.00019 -0.00025 2.06179 R27 2.06527 0.00015 -0.00005 0.00028 0.00023 2.06551 R28 2.06549 0.00003 -0.00010 0.00016 0.00006 2.06556 R29 2.61686 -0.00009 -0.00020 0.00006 -0.00015 2.61671 R30 2.62900 0.00001 -0.00016 0.00006 -0.00010 2.62890 R31 2.04867 0.00002 -0.00005 0.00013 0.00008 2.04875 R32 2.59459 -0.00009 -0.00030 0.00020 -0.00010 2.59449 R33 2.77679 0.00004 0.00024 -0.00020 0.00005 2.77684 R34 2.61981 0.00010 0.00030 -0.00014 0.00016 2.61996 R35 2.04744 -0.00003 0.00011 -0.00018 -0.00007 2.04737 R36 2.61852 -0.00001 0.00027 -0.00024 0.00003 2.61854 R37 2.04869 -0.00003 0.00017 -0.00022 -0.00005 2.04864 R38 2.04291 0.00011 0.00008 0.00010 0.00018 2.04309 R39 2.04233 -0.00004 0.00020 -0.00030 -0.00010 2.04223 R40 2.65144 -0.00027 0.00017 -0.00070 -0.00053 2.65091 R41 2.65013 -0.00019 0.00089 -0.00127 -0.00038 2.64974 R42 2.04355 0.00008 0.00021 -0.00016 0.00005 2.04360 R43 2.61643 -0.00005 -0.00025 0.00020 -0.00005 2.61638 R44 2.04981 0.00013 -0.00002 0.00031 0.00028 2.05009 R45 2.61792 0.00005 -0.00041 0.00049 0.00008 2.61800 R46 2.04866 0.00006 -0.00023 0.00039 0.00016 2.04882 R47 2.65030 -0.00016 0.00056 -0.00092 -0.00036 2.64994 R48 2.04968 0.00003 0.00007 0.00001 0.00007 2.04975 R49 2.64832 -0.00019 0.00028 -0.00061 -0.00033 2.64799 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04996 R51 2.69876 0.00025 -0.00041 0.00091 0.00050 2.69926 A1 1.56400 -0.00006 0.00039 -0.00071 -0.00033 1.56367 A2 1.86897 0.00007 0.00109 -0.00028 0.00081 1.86978 A3 2.09687 -0.00018 -0.00005 0.00011 0.00005 2.09692 A4 1.91175 -0.00021 -0.00003 -0.00065 -0.00068 1.91107 A5 2.27351 0.00039 0.00012 0.00060 0.00072 2.27423 A6 1.95442 0.00035 0.00046 0.00032 0.00078 1.95520 A7 1.79197 0.00044 0.00176 -0.00093 0.00084 1.79281 A8 1.78937 0.00072 0.00259 -0.00158 0.00101 1.79039 A9 1.87292 0.00006 0.00144 -0.00081 0.00063 1.87356 A10 1.90447 -0.00006 0.00095 -0.00050 0.00045 1.90493 A11 1.93139 0.00006 -0.00050 0.00023 -0.00026 1.93112 A12 1.91801 0.00037 -0.00010 0.00149 0.00140 1.91940 A13 1.91083 -0.00023 -0.00070 -0.00113 -0.00183 1.90900 A14 1.92551 -0.00018 -0.00103 0.00069 -0.00034 1.92517 A15 1.94355 -0.00049 0.00010 -0.00198 -0.00188 1.94167 A16 1.96874 0.00029 0.00113 -0.00047 0.00066 1.96941 A17 1.85496 0.00014 -0.00048 0.00102 0.00054 1.85550 A18 1.91986 0.00013 0.00020 -0.00018 0.00002 1.91988 A19 1.90008 0.00006 -0.00067 0.00099 0.00033 1.90041 A20 1.87305 -0.00012 -0.00039 0.00083 0.00044 1.87349 A21 1.94346 0.00007 0.00032 0.00031 0.00063 1.94409 A22 1.89287 -0.00008 -0.00068 0.00068 0.00000 1.89287 A23 1.87771 0.00013 0.00024 0.00012 0.00036 1.87807 A24 1.89717 -0.00010 0.00018 -0.00132 -0.00114 1.89603 A25 1.94666 -0.00010 -0.00019 -0.00027 -0.00045 1.94620 A26 1.90498 0.00009 0.00010 0.00054 0.00064 1.90562 A27 2.14748 -0.00042 -0.00026 0.00008 -0.00017 2.14731 A28 2.10615 0.00024 0.00034 -0.00042 -0.00008 2.10607 A29 2.02955 0.00018 -0.00008 0.00033 0.00025 2.02979 A30 1.92713 -0.00028 0.00005 -0.00177 -0.00173 1.92540 A31 1.93091 -0.00007 0.00005 -0.00023 -0.00018 1.93073 A32 1.91952 0.00005 -0.00010 0.00055 0.00045 1.91997 A33 1.89910 0.00013 0.00003 0.00038 0.00041 1.89951 A34 1.89575 0.00012 0.00015 0.00044 0.00059 1.89633 A35 1.89062 0.00004 -0.00017 0.00069 0.00051 1.89114 A36 1.98300 -0.00010 -0.00068 0.00050 -0.00018 1.98282 A37 2.10835 0.00030 0.00049 0.00028 0.00076 2.10912 A38 2.19149 -0.00020 0.00014 -0.00068 -0.00055 2.19095 A39 2.08286 -0.00027 -0.00025 -0.00012 -0.00037 2.08250 A40 2.04225 0.00030 0.00004 0.00040 0.00043 2.04268 A41 2.15807 -0.00003 0.00021 -0.00028 -0.00007 2.15801 A42 2.13428 -0.00011 -0.00002 -0.00025 -0.00026 2.13402 A43 2.05775 -0.00013 -0.00020 -0.00090 -0.00110 2.05664 A44 2.09113 0.00023 0.00021 0.00115 0.00136 2.09249 A45 2.00128 -0.00010 -0.00003 -0.00028 -0.00031 2.00097 A46 2.07784 -0.00015 0.00067 -0.00138 -0.00071 2.07713 A47 2.20405 0.00025 -0.00064 0.00166 0.00102 2.20507 A48 2.04832 0.00003 -0.00006 0.00029 0.00023 2.04854 A49 2.11024 0.00003 0.00006 0.00012 0.00018 2.11043 A50 2.12462 -0.00005 -0.00000 -0.00040 -0.00041 2.12421 A51 2.06610 0.00006 -0.00001 0.00040 0.00039 2.06649 A52 2.12112 0.00004 0.00015 0.00017 0.00032 2.12144 A53 2.09596 -0.00011 -0.00013 -0.00058 -0.00071 2.09525 A54 1.92753 -0.00027 -0.00158 0.00148 -0.00010 1.92742 A55 2.14364 0.00013 0.00014 0.00000 0.00014 2.14377 A56 2.21196 0.00013 0.00144 -0.00145 -0.00001 2.21195 A57 1.92206 -0.00010 -0.00013 0.00018 0.00004 1.92210 A58 2.10656 0.00015 0.00035 0.00013 0.00048 2.10704 A59 2.25456 -0.00005 -0.00022 -0.00031 -0.00052 2.25403 A60 2.06883 0.00002 0.00011 0.00003 0.00014 2.06897 A61 2.08431 0.00011 -0.00008 0.00048 0.00040 2.08471 A62 2.13004 -0.00014 -0.00004 -0.00050 -0.00054 2.12951 A63 2.12407 0.00019 -0.00093 0.00168 0.00075 2.12482 A64 2.08611 -0.00018 0.00054 -0.00128 -0.00074 2.08537 A65 2.07300 -0.00001 0.00039 -0.00040 -0.00001 2.07299 A66 2.00410 -0.00068 -0.00274 0.00169 -0.00105 2.00305 A67 2.12183 0.00037 0.00115 -0.00044 0.00070 2.12254 A68 2.15725 0.00031 0.00159 -0.00125 0.00034 2.15758 A69 2.10937 0.00002 -0.00025 0.00030 0.00005 2.10941 A70 2.10139 -0.00007 0.00011 -0.00047 -0.00037 2.10102 A71 2.07241 0.00004 0.00014 0.00018 0.00032 2.07272 A72 2.11054 -0.00010 -0.00007 -0.00037 -0.00043 2.11011 A73 2.07470 -0.00013 0.00024 -0.00112 -0.00089 2.07381 A74 2.09794 0.00023 -0.00017 0.00149 0.00132 2.09926 A75 2.09030 0.00014 -0.00028 0.00075 0.00047 2.09077 A76 2.09842 0.00007 -0.00023 0.00083 0.00059 2.09902 A77 2.09446 -0.00021 0.00051 -0.00157 -0.00106 2.09339 A78 2.08920 0.00021 -0.00048 0.00134 0.00086 2.09005 A79 2.10006 -0.00001 0.00004 0.00011 0.00015 2.10021 A80 2.09392 -0.00020 0.00045 -0.00145 -0.00100 2.09292 A81 2.09396 -0.00026 0.00069 -0.00162 -0.00093 2.09302 A82 2.09426 0.00008 -0.00035 0.00060 0.00025 2.09451 A83 2.09497 0.00019 -0.00033 0.00102 0.00068 2.09565 A84 3.14154 0.00000 0.00025 -0.00073 -0.00048 3.14106 A85 3.14114 0.00001 0.00018 -0.00011 0.00007 3.14121 D1 0.00666 0.00001 0.00008 -0.00025 -0.00017 0.00650 D2 3.12170 0.00002 -0.00228 0.00361 0.00133 3.12303 D3 -0.00526 0.00003 0.00051 0.00019 0.00071 -0.00455 D4 3.13066 0.00002 0.00051 -0.00001 0.00050 3.13116 D5 -2.80077 -0.00036 -0.00047 -0.00165 -0.00212 -2.80289 D6 -0.72331 0.00008 0.00076 -0.00060 0.00016 -0.72315 D7 1.39852 -0.00015 -0.00021 0.00008 -0.00013 1.39839 D8 3.10043 -0.00003 -0.00046 -0.00053 -0.00098 3.09945 D9 0.00321 -0.00013 -0.00121 -0.00171 -0.00292 0.00029 D10 -0.99047 -0.00001 -0.00498 0.00282 -0.00216 -0.99263 D11 1.09626 -0.00014 -0.00500 0.00182 -0.00318 1.09308 D12 -3.12856 -0.00001 -0.00511 0.00288 -0.00223 -3.13078 D13 2.09631 0.00008 -0.00405 0.00424 0.00019 2.09650 D14 -2.10014 -0.00005 -0.00407 0.00323 -0.00083 -2.10097 D15 -0.04177 0.00008 -0.00418 0.00430 0.00012 -0.04165 D16 -0.00872 0.00014 0.00125 0.00177 0.00303 -0.00570 D17 -3.13937 0.00002 0.00090 -0.00050 0.00040 -3.13897 D18 -3.10003 0.00006 0.00040 0.00046 0.00086 -3.09917 D19 0.05251 -0.00006 0.00005 -0.00182 -0.00177 0.05074 D20 -0.00604 -0.00004 -0.00066 0.00022 -0.00043 -0.00647 D21 -3.11959 -0.00006 0.00183 -0.00387 -0.00204 -3.12162 D22 0.00187 0.00006 0.00109 -0.00007 0.00102 0.00289 D23 -3.13382 0.00001 0.00013 0.00000 0.00013 -3.13369 D24 0.00329 0.00007 0.00082 0.00114 0.00197 0.00526 D25 3.14084 0.00003 0.00058 -0.00014 0.00044 3.14128 D26 0.00992 -0.00008 -0.00067 -0.00100 -0.00167 0.00825 D27 3.14003 0.00005 -0.00031 0.00140 0.00109 3.14112 D28 -0.00831 0.00000 -0.00012 -0.00013 -0.00024 -0.00855 D29 3.13742 0.00005 0.00014 0.00118 0.00132 3.13874 D30 -0.91206 -0.00007 -0.01310 -0.00081 -0.01391 -0.92597 D31 1.25645 -0.00006 -0.01190 -0.00293 -0.01484 1.24161 D32 -2.97887 0.00005 -0.01206 -0.00154 -0.01360 -2.99248 D33 -2.98079 -0.00023 -0.01503 -0.00056 -0.01559 -2.99638 D34 -0.81228 -0.00022 -0.01383 -0.00269 -0.01652 -0.82880 D35 1.23558 -0.00012 -0.01399 -0.00130 -0.01529 1.22029 D36 1.18496 -0.00009 -0.01324 -0.00164 -0.01489 1.17007 D37 -2.92972 -0.00008 -0.01205 -0.00377 -0.01582 -2.94553 D38 -0.88185 0.00003 -0.01221 -0.00238 -0.01459 -0.89644 D39 1.17738 -0.00034 -0.01158 0.00017 -0.01142 1.16596 D40 -0.90680 -0.00022 -0.01106 -0.00002 -0.01108 -0.91787 D41 -3.00794 -0.00020 -0.01119 0.00035 -0.01084 -3.01878 D42 -3.05663 -0.00009 -0.00934 -0.00024 -0.00957 -3.06620 D43 1.14238 0.00003 -0.00881 -0.00042 -0.00923 1.13315 D44 -0.95876 0.00005 -0.00894 -0.00006 -0.00900 -0.96776 D45 -0.94802 -0.00026 -0.01093 -0.00024 -0.01117 -0.95918 D46 -3.03219 -0.00014 -0.01041 -0.00042 -0.01083 -3.04302 D47 1.14985 -0.00012 -0.01054 -0.00006 -0.01059 1.13926 D48 -3.10511 0.00022 0.01177 -0.00123 0.01054 -3.09457 D49 0.04012 0.00019 0.00947 0.00192 0.01139 0.05151 D50 1.11717 0.00026 0.01074 0.00032 0.01105 1.12823 D51 -2.02078 0.00023 0.00843 0.00346 0.01190 -2.00888 D52 -0.99572 0.00007 0.01196 -0.00125 0.01072 -0.98501 D53 2.14951 0.00004 0.00966 0.00190 0.01156 2.16107 D54 1.12316 0.00006 0.00278 -0.00087 0.00191 1.12507 D55 -0.98025 0.00012 0.00268 -0.00004 0.00265 -0.97761 D56 -3.06815 0.00007 0.00293 -0.00109 0.00183 -3.06632 D57 -1.07268 -0.00005 0.00109 0.00132 0.00241 -1.07027 D58 3.10709 0.00000 0.00100 0.00215 0.00315 3.11024 D59 1.01919 -0.00004 0.00124 0.00109 0.00233 1.02152 D60 -3.12051 -0.00002 0.00185 -0.00017 0.00168 -3.11883 D61 1.05926 0.00004 0.00175 0.00067 0.00241 1.06168 D62 -1.02864 -0.00001 0.00199 -0.00039 0.00160 -1.02704 D63 1.92679 0.00020 0.00303 -0.00123 0.00180 1.92859 D64 -1.24472 0.00022 0.00036 0.00314 0.00350 -1.24122 D65 -2.17494 -0.00013 0.00415 -0.00431 -0.00016 -2.17510 D66 0.93674 -0.00011 0.00148 0.00006 0.00154 0.93827 D67 -0.11037 -0.00006 0.00323 -0.00273 0.00050 -0.10987 D68 3.00131 -0.00004 0.00056 0.00163 0.00219 3.00350 D69 -0.00212 0.00011 0.00114 0.00000 0.00114 -0.00098 D70 3.14084 -0.00001 -0.00088 0.00140 0.00052 3.14136 D71 3.13598 0.00014 0.00334 -0.00302 0.00033 3.13630 D72 -0.00425 0.00002 0.00133 -0.00162 -0.00029 -0.00454 D73 -3.14106 -0.00001 0.00045 -0.00124 -0.00079 3.14133 D74 0.00872 0.00003 0.00047 -0.00110 -0.00063 0.00809 D75 0.00394 -0.00004 -0.00170 0.00170 0.00000 0.00394 D76 -3.12946 -0.00001 -0.00169 0.00185 0.00016 -3.12931 D77 -3.13865 -0.00011 -0.00209 0.00178 -0.00031 -3.13896 D78 0.00308 -0.00009 -0.00159 0.00133 -0.00026 0.00282 D79 0.00161 0.00001 -0.00012 0.00041 0.00029 0.00190 D80 -3.13985 0.00003 0.00038 -0.00004 0.00034 -3.13950 D81 -0.00108 0.00003 0.00087 -0.00060 0.00027 -0.00081 D82 -3.14059 0.00001 0.00046 -0.00068 -0.00022 -3.14081 D83 3.13217 -0.00001 0.00085 -0.00076 0.00010 3.13226 D84 -0.00734 -0.00002 0.00045 -0.00084 -0.00039 -0.00773 D85 0.00315 -0.00005 -0.00101 -0.00011 -0.00112 0.00203 D86 -3.13214 -0.00004 -0.00100 0.00012 -0.00089 -3.13303 D87 3.13835 -0.00000 0.00004 -0.00021 -0.00017 3.13819 D88 0.00306 0.00000 0.00004 0.00002 0.00006 0.00312 D89 -3.03409 -0.00001 0.00248 -0.00234 0.00014 -3.03395 D90 0.10746 -0.00000 0.00261 -0.00225 0.00035 0.10782 D91 0.11415 -0.00006 0.00139 -0.00225 -0.00085 0.11330 D92 -3.02749 -0.00005 0.00152 -0.00216 -0.00063 -3.02812 D93 3.14125 0.00002 0.00037 -0.00016 0.00021 3.14146 D94 0.00156 -0.00002 -0.00081 0.00081 0.00000 0.00156 D95 -0.00048 -0.00001 -0.00014 0.00029 0.00015 -0.00032 D96 -3.14017 -0.00004 -0.00131 0.00126 -0.00005 -3.14022 D97 -3.14149 -0.00003 -0.00074 0.00026 -0.00048 3.14122 D98 -0.00181 0.00000 0.00045 -0.00072 -0.00027 -0.00208 D99 -0.00195 -0.00001 -0.00034 0.00034 0.00000 -0.00195 D100 3.13773 0.00002 0.00085 -0.00064 0.00021 3.13794 D101 -3.13652 0.00000 0.00011 0.00016 0.00028 -3.13624 D102 0.01270 0.00001 0.00006 0.00049 0.00055 0.01325 D103 0.00512 -0.00000 -0.00001 0.00007 0.00006 0.00518 D104 -3.12885 0.00000 -0.00007 0.00040 0.00033 -3.12851 D105 3.13777 -0.00001 -0.00003 -0.00034 -0.00037 3.13740 D106 -0.00179 -0.00001 -0.00004 -0.00036 -0.00039 -0.00218 D107 -0.00386 -0.00000 0.00010 -0.00026 -0.00016 -0.00402 D108 3.13976 -0.00000 0.00009 -0.00027 -0.00018 3.13958 D109 -0.00294 0.00000 -0.00006 0.00016 0.00009 -0.00284 D110 -3.14053 0.00000 -0.00009 0.00018 0.00009 -3.14045 D111 3.13115 0.00000 -0.00001 -0.00016 -0.00018 3.13097 D112 -0.00644 -0.00000 -0.00004 -0.00015 -0.00018 -0.00663 D113 0.00045 0.00000 -0.00010 0.00020 0.00010 0.00055 D114 -3.13972 0.00000 0.00006 -0.00001 0.00005 -3.13967 D115 3.13998 0.00000 -0.00009 0.00021 0.00012 3.14010 D116 -0.00018 0.00000 0.00007 -0.00001 0.00007 -0.00012 D117 -0.00057 -0.00000 0.00006 -0.00022 -0.00016 -0.00072 D118 -3.14043 -0.00001 -0.00013 -0.00006 -0.00018 -3.14062 D119 3.13704 -0.00000 0.00008 -0.00023 -0.00014 3.13689 D120 -0.00283 -0.00000 -0.00010 -0.00007 -0.00017 -0.00300 D121 0.00180 0.00000 0.00002 0.00004 0.00006 0.00186 D122 -3.14152 0.00000 0.00021 -0.00013 0.00009 -3.14143 D123 -3.14121 0.00000 -0.00014 0.00025 0.00011 -3.14110 D124 -0.00134 0.00001 0.00005 0.00009 0.00014 -0.00120 Item Value Threshold Converged? Maximum Force 0.000716 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.079251 0.000006 NO RMS Displacement 0.020073 0.000004 NO Predicted change in Energy=-2.767822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754434 -1.699820 2.575927 2 9 0 -3.570215 -1.114191 1.738169 3 9 0 -6.995989 -1.096381 -1.443537 4 8 0 -0.859361 0.276731 -1.249828 5 7 0 -2.126322 2.036295 0.722843 6 7 0 1.548009 -1.023026 0.237689 7 7 0 -1.812602 2.735812 -0.387689 8 7 0 -3.510548 3.731208 0.709887 9 7 0 8.641588 0.949051 -1.679158 10 6 0 -1.552545 -0.213321 -0.130999 11 6 0 -0.886461 -1.564156 0.273697 12 6 0 -1.429926 0.803612 1.026748 13 6 0 -3.027628 -0.455594 -0.472392 14 6 0 -0.807857 -2.521883 -0.916247 15 6 0 0.478659 -1.383596 0.880031 16 6 0 -3.963949 -0.890371 0.466068 17 6 0 -3.501460 -0.250209 -1.769655 18 6 0 2.650460 -0.968994 1.059939 19 6 0 -5.298619 -1.112879 0.171874 20 6 0 -4.832337 -0.459935 -2.116197 21 6 0 -3.139850 2.639750 1.360420 22 6 0 2.405577 -1.303942 2.368689 23 6 0 -5.709779 -0.888314 -1.132999 24 6 0 3.944426 -0.566777 0.491498 25 6 0 -2.673111 3.739862 -0.352273 26 6 0 5.127636 -0.614064 1.243587 27 6 0 4.006426 -0.122602 -0.837029 28 6 0 6.336142 -0.224713 0.691465 29 6 0 5.209888 0.268333 -1.401067 30 6 0 6.383840 0.220265 -0.637495 31 6 0 7.628352 0.621911 -1.212094 32 1 0 -1.528815 -2.005618 1.041874 33 1 0 -0.372175 1.032528 1.179977 34 1 0 -1.848463 0.408044 1.952109 35 1 0 -0.153251 -2.114214 -1.688060 36 1 0 -1.799864 -2.685271 -1.345099 37 1 0 -0.409082 -3.487122 -0.593696 38 1 0 -1.052182 1.231944 -1.311939 39 1 0 -2.792351 0.076613 -2.521814 40 1 0 -5.988670 -1.449026 0.936490 41 1 0 -5.187541 -0.297477 -3.127484 42 1 0 -3.562265 2.260504 2.280548 43 1 0 3.089612 -1.333506 3.204833 44 1 0 -2.686944 4.501888 -1.119483 45 1 0 5.111649 -0.964929 2.270018 46 1 0 3.092714 -0.087543 -1.419583 47 1 0 7.245370 -0.266201 1.281481 48 1 0 5.246974 0.612140 -2.429269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443804 0.000000 3 F 8.751531 4.675414 0.000000 4 O 4.598640 4.267496 6.291356 0.000000 5 N 5.068652 3.611271 6.182275 2.931328 0.000000 6 N 2.560306 5.334414 8.708146 3.114082 4.805781 7 N 5.920095 4.736137 6.532076 2.774712 1.349454 8 N 7.153198 4.953667 6.331758 4.775216 2.188373 9 N 9.345023 12.847694 15.772544 9.534379 11.086009 10 C 3.854773 2.894192 5.668654 1.404433 2.473669 11 C 2.830407 3.090256 6.363492 2.389713 3.834350 12 C 3.665863 2.960562 6.379133 2.405399 1.448045 13 C 5.014414 2.369543 4.135410 2.417041 2.906966 14 C 3.913031 4.081439 6.372054 2.818895 5.020155 15 C 1.747029 4.147573 7.832741 3.013849 4.301894 16 C 5.231620 1.350319 3.589192 3.734286 3.465282 17 C 6.252847 3.613312 3.610276 2.743825 3.651254 18 C 2.535199 6.259224 9.966825 4.382431 5.653587 19 C 6.539375 2.332522 2.343265 4.864079 4.503813 20 C 7.400361 4.108179 2.353492 4.132530 4.649067 21 C 5.956070 3.797366 6.057282 4.194983 1.340858 22 C 1.710537 6.011959 10.147196 5.123671 5.865501 23 C 7.496715 3.587807 1.339426 4.989743 4.983840 24 C 3.975509 7.636995 11.122838 5.178812 6.609349 25 C 7.064882 5.360650 6.577794 4.011055 2.087341 26 C 4.698817 8.726245 12.427210 6.546355 7.740509 27 C 4.971049 8.063522 11.062062 4.899566 6.686152 28 C 6.073104 10.001133 13.530105 7.469627 8.759363 29 C 6.288178 9.426367 12.282007 6.071140 7.839430 30 C 6.760401 10.320261 13.468597 7.269258 8.807460 31 C 8.184759 11.710082 14.726759 8.494813 10.044806 32 H 2.767681 2.333835 6.074041 3.302906 4.098275 33 H 3.268585 3.891972 7.435725 2.590855 2.072089 34 H 3.406951 2.308117 6.347498 3.353798 2.059005 35 H 4.379178 4.941127 6.922344 2.531257 5.189624 36 H 4.782259 3.887027 5.434517 3.109193 5.164896 37 H 3.820304 4.589244 7.058698 3.847058 5.932144 38 H 5.193708 4.598696 6.384925 0.976458 2.437436 39 H 6.459284 4.491162 4.495461 2.322594 3.848603 40 H 6.944070 2.569771 2.608367 5.836783 5.206807 41 H 8.354790 5.192045 2.597000 4.752730 5.444499 42 H 5.865604 3.418011 6.076837 4.868737 2.130410 43 H 2.445969 6.822940 11.107787 6.166949 6.687437 44 H 7.997519 6.362915 7.072022 4.605323 3.128516 45 H 4.429330 8.699421 12.665018 7.041591 7.986822 46 H 4.902151 7.444463 10.139046 3.972457 6.028185 47 H 6.772230 10.858386 14.523472 8.508171 9.666550 48 H 7.111966 9.904069 12.400841 6.228235 8.144294 6 7 8 9 10 6 N 0.000000 7 N 5.080715 0.000000 8 N 6.958068 2.253555 0.000000 9 N 7.608039 10.684123 12.693397 0.000000 10 C 3.225676 2.971684 4.483322 10.376331 0.000000 11 C 2.494146 4.448021 5.925958 10.045575 1.559552 12 C 3.581524 2.424968 3.605580 10.429692 1.545822 13 C 4.665046 3.415923 4.377249 11.815241 1.533335 14 C 3.021298 5.378869 7.003570 10.095614 2.549633 15 C 1.298509 4.881241 6.488755 8.867024 2.552943 16 C 5.518282 4.301906 4.650163 12.918399 2.574831 17 C 5.488517 3.698431 4.690405 12.202460 2.546532 18 C 1.376377 5.978306 7.757091 6.861135 4.433354 19 C 6.847534 5.222819 5.191516 14.212925 3.864454 20 C 6.823977 4.724334 5.224898 13.554442 3.841727 21 C 6.054129 2.196975 1.323590 12.284127 3.589413 22 C 2.314195 6.458348 7.943858 7.768454 4.806726 23 C 7.387315 5.373804 5.438092 14.478810 4.329228 24 C 2.452631 6.695031 8.607962 5.391921 5.543386 25 C 6.391479 1.322818 1.352612 11.729095 4.114886 26 C 3.740696 7.877159 9.684237 4.830490 6.831903 27 C 2.830123 6.498732 8.587764 4.831392 5.604361 28 C 4.875390 8.736778 10.611642 3.508940 7.931453 29 C 4.214557 7.512041 9.617361 3.509597 6.897505 30 C 5.069219 8.577415 10.584946 2.591065 7.964342 31 C 6.463610 9.709780 11.723345 1.162677 9.281985 32 H 3.328521 4.960377 6.078541 10.934861 2.142084 33 H 2.966533 2.726460 4.165722 9.456720 2.159647 34 H 4.064876 3.300673 3.917788 11.113953 2.193855 35 H 2.791682 5.288399 7.154758 9.313048 2.827695 36 H 4.059130 5.504992 6.951303 11.060914 2.765094 37 H 3.254716 6.382571 7.963838 10.137676 3.498481 38 H 3.774550 1.922003 4.046933 9.704847 1.932298 39 H 5.259542 3.547638 4.931102 11.498094 2.708722 40 H 7.580985 6.058536 5.746935 15.054463 4.727124 41 H 7.564287 5.300710 5.811026 13.960526 4.711602 42 H 6.408568 3.225946 2.152353 12.897024 3.996792 43 H 3.358107 7.314183 8.685517 7.738726 5.825136 44 H 7.092349 2.102147 2.149154 11.885770 4.949461 45 H 4.102837 8.288796 9.941327 5.632032 7.123292 46 H 2.451080 5.753109 7.919632 5.650833 4.822313 47 H 5.841422 9.687367 11.488941 3.491654 8.910736 48 H 4.844458 7.649552 9.812088 3.492789 7.224742 11 12 13 14 15 11 C 0.000000 12 C 2.543377 0.000000 13 C 2.523917 2.526989 0.000000 14 C 1.529504 3.901424 3.064954 0.000000 15 C 1.504592 2.906562 3.870955 2.485444 0.000000 16 C 3.156251 3.099228 1.395147 3.812288 4.489031 17 C 3.569309 3.636161 1.396277 3.625508 4.913935 18 C 3.671812 4.448908 5.903584 4.275129 2.218328 19 C 4.436345 4.401197 2.450408 4.830760 5.826810 20 C 4.743504 4.801151 2.441124 4.678456 6.167432 21 C 4.891989 2.531123 3.599021 6.104413 5.432467 22 C 3.910782 4.577518 6.189600 4.753981 2.436279 23 C 5.069512 5.083726 2.795994 5.171496 6.526436 24 C 4.937578 5.572084 7.039247 5.328075 3.581856 25 C 5.631746 3.474014 4.212120 6.557948 6.140200 26 C 6.165446 6.712558 8.335348 6.598085 4.726239 27 C 5.220357 5.821121 7.051366 5.379604 4.121109 28 C 7.357624 7.841025 9.438647 7.674532 5.974000 29 C 6.582426 7.089989 8.321249 6.650836 5.506071 30 C 7.541334 8.010302 9.437149 7.701791 6.304477 31 C 8.915633 9.332622 10.735832 9.007807 7.714736 32 H 1.094351 2.811011 2.634771 2.149546 2.107856 33 H 2.797965 1.093032 3.463563 4.149435 2.579059 34 H 2.762623 1.089926 2.830991 4.230224 3.126471 35 H 2.165329 4.184948 3.534249 1.091054 2.743758 36 H 2.170646 4.234952 2.690815 1.093019 3.440528 37 H 2.162882 4.698762 4.007701 1.093045 2.717494 38 H 3.218677 2.407409 2.730387 3.782524 3.740222 39 H 3.760241 3.870015 2.130429 3.642560 4.940067 40 H 5.146366 5.085732 3.426314 5.605754 6.467906 41 H 5.627769 5.708739 3.426329 5.386946 7.024646 42 H 5.080886 2.870787 3.904062 6.377890 5.618717 43 H 4.945090 5.453215 7.191199 5.795326 3.496325 44 H 6.479165 4.456865 5.011129 7.273626 6.975531 45 H 6.349937 6.889533 8.603957 6.900503 4.855095 46 H 4.569619 5.218521 6.204130 4.625345 3.715006 47 H 8.296204 8.744722 10.423361 8.647114 6.870089 48 H 7.047079 7.520752 8.569625 6.983718 6.137692 16 17 18 19 20 16 C 0.000000 17 C 2.371110 0.000000 18 C 6.641481 6.809507 0.000000 19 C 1.384704 2.782717 7.999826 0.000000 20 C 2.758163 1.391154 8.144890 2.424669 0.000000 21 C 3.733733 4.275512 6.829423 4.489449 4.955747 22 C 6.660470 7.288987 1.372947 8.013559 8.556514 23 C 2.367477 2.385201 8.643442 1.386426 1.385674 24 C 7.915034 7.788084 1.469440 9.264679 9.156586 25 C 4.875961 4.314603 7.246246 5.542302 5.041029 26 C 9.128953 9.147312 2.509203 10.493054 10.512514 27 C 8.112607 7.566665 2.480627 9.411822 8.937213 28 C 10.324038 10.140817 3.778092 11.680174 11.518385 29 C 9.433349 8.734549 3.760081 10.714972 10.093962 30 C 10.465567 9.961039 4.270100 11.786102 11.333661 31 C 11.810362 11.177844 5.698467 13.116076 12.540198 32 H 2.739563 3.857135 4.305956 3.970555 4.824500 33 H 4.136188 4.487558 3.627234 5.467074 5.743279 34 H 2.893005 4.125194 4.788790 4.169655 5.119375 35 H 4.545270 3.832973 4.089477 5.562090 4.981344 36 H 3.344436 3.000867 5.341835 4.124913 3.839609 37 H 4.528057 4.628530 4.293748 5.489144 5.571989 38 H 4.017949 2.899180 4.917265 5.072684 4.218869 39 H 3.351886 1.084154 6.598973 3.866810 2.148011 40 H 2.152415 3.866083 8.653337 1.083422 3.410910 41 H 3.842176 2.165364 8.911773 3.400438 1.084096 42 H 3.658100 4.765661 7.107566 4.340638 5.324024 43 H 7.579573 8.328343 2.219526 8.922440 9.582993 44 H 5.763781 4.865038 7.947850 6.325666 5.496894 45 H 9.253447 9.540201 2.742583 10.620630 10.880108 46 H 7.348245 6.605463 2.668441 8.602239 7.964319 47 H 11.256257 11.171574 4.653622 12.621401 12.548018 48 H 9.771470 8.815546 4.627791 10.997780 10.141000 21 22 23 24 25 21 C 0.000000 22 C 6.879031 0.000000 23 C 5.026820 8.848365 0.000000 24 C 7.824565 2.536792 9.795206 0.000000 25 C 2.088398 7.657458 5.590251 7.940459 0.000000 26 C 8.885509 3.025127 11.098331 1.402804 9.074971 27 C 7.970484 3.772918 9.750823 1.402184 7.731094 28 C 9.922049 4.407625 12.201363 2.424314 9.898175 29 C 9.108653 4.954521 10.984027 2.424997 8.677163 30 C 10.027275 5.214109 12.154428 2.800858 9.720971 31 C 11.253607 6.618784 13.423591 4.229245 10.797271 32 H 4.927104 4.210965 4.843439 5.685908 6.021927 33 H 3.205581 3.819428 6.126134 4.654549 3.869335 34 H 2.645428 4.604485 5.109619 6.053199 4.134154 35 H 6.388520 4.864293 5.717161 4.892443 6.511853 36 H 6.121376 5.778064 4.308303 6.392025 6.559771 37 H 6.986718 4.632958 5.928073 5.353419 7.577164 38 H 3.671754 5.651003 5.120618 5.608376 3.136562 39 H 4.664994 7.269208 3.372133 7.407980 4.259169 40 H 5.001358 8.516784 2.162167 9.982123 6.291136 41 H 5.741221 9.427423 2.144712 9.826616 5.506746 42 H 1.081156 6.951847 5.116559 8.218554 3.148149 43 H 7.615433 1.080702 9.820605 2.946314 8.461740 44 H 3.134102 8.474006 6.179968 8.500688 1.081428 45 H 9.050321 2.729010 11.344149 2.164270 9.466465 46 H 7.349245 4.037671 8.843487 2.146465 7.002351 47 H 10.784414 5.067794 13.192901 3.407440 10.820996 48 H 9.423999 5.896211 11.134726 3.408425 8.764947 26 27 28 29 30 26 C 0.000000 27 C 2.414045 0.000000 28 C 1.384529 2.788243 0.000000 29 C 2.789191 1.385385 2.426980 0.000000 30 C 2.410939 2.410285 1.402289 1.401255 0.000000 31 C 3.716394 3.716628 2.451554 2.451468 1.428388 32 H 6.803341 6.141247 8.071676 7.519903 8.389574 33 H 5.741361 4.957295 6.842573 6.197194 7.043204 34 H 7.086089 6.506965 8.305260 7.815602 8.632040 35 H 6.223566 4.689742 7.165512 5.875556 7.020473 36 H 7.679938 6.366978 8.740511 7.606809 8.712971 37 H 6.502716 5.556610 7.602170 6.806476 7.738891 38 H 6.937479 5.258312 7.792484 6.336404 7.534772 39 H 8.796674 7.007250 9.682217 8.082615 9.368766 40 H 11.151848 10.237515 12.387896 11.568112 12.583441 41 H 11.207558 9.476591 12.140219 10.554961 11.847572 42 H 9.211559 8.525465 10.328598 9.719759 10.564212 43 H 2.918497 4.317811 4.252811 5.317498 5.294302 44 H 9.634559 8.140447 10.345838 8.964499 10.042098 45 H 1.084860 3.403642 2.130524 3.873946 3.387741 46 H 3.392729 1.084190 3.872359 2.146955 3.396751 47 H 2.146449 3.872915 1.084683 3.409542 2.159017 48 H 3.873976 2.148030 3.409631 1.084793 2.157888 31 32 33 34 35 31 C 0.000000 32 H 9.789688 0.000000 33 H 8.360564 3.253802 0.000000 34 H 9.993394 2.599321 1.779212 0.000000 35 H 8.262340 3.058842 4.263280 4.741978 0.000000 36 H 9.992317 2.496605 4.715543 4.521343 1.776250 37 H 9.048033 2.474620 4.855360 4.870858 1.774249 38 H 8.702516 4.031058 2.590719 3.459318 3.485157 39 H 10.516832 4.316489 4.524851 4.584403 3.529832 40 H 13.940175 4.495687 6.145113 4.649893 6.432951 41 H 12.990808 5.804099 6.596278 6.119596 5.542252 42 H 11.836953 4.885594 3.591080 2.544916 6.819779 43 H 6.628202 5.143928 4.656408 5.383948 5.921661 44 H 11.021258 6.954162 4.762576 5.186259 7.107439 45 H 4.580061 6.832799 5.937201 7.101358 6.686285 46 H 4.595475 5.576407 4.474117 6.002428 3.836113 47 H 2.674571 8.948146 7.728130 9.143421 8.183699 48 H 2.674429 8.050641 6.691653 8.341663 6.094656 36 37 38 39 40 36 H 0.000000 37 H 1.772526 0.000000 38 H 3.988070 4.816538 0.000000 39 H 3.161912 4.700832 2.413871 0.000000 40 H 4.927479 6.134094 6.050781 4.950141 0.000000 41 H 4.511630 6.279139 4.768283 2.498743 4.299274 42 H 6.380600 7.158146 4.501602 5.331494 4.631904 43 H 6.814406 5.595332 6.643585 8.329490 9.358094 44 H 7.245210 8.324025 3.660877 4.643351 7.109275 45 H 7.987345 6.711243 7.459858 9.301595 11.190609 46 H 5.539952 4.949930 4.351183 5.989645 9.480309 47 H 9.724562 8.513592 8.821544 10.739573 13.291272 48 H 7.855335 7.222482 6.427437 8.057674 11.908671 41 42 43 44 45 41 H 0.000000 42 H 6.199322 0.000000 43 H 10.472958 7.617000 0.000000 44 H 5.772258 4.165357 9.280094 0.000000 45 H 11.646967 9.254206 2.257956 10.109048 0.000000 46 H 8.457164 7.968252 4.789328 7.386297 4.296401 47 H 13.191559 11.143938 4.701995 11.276088 2.453200 48 H 10.497334 10.124336 6.338995 8.932678 4.958705 46 47 48 46 H 0.000000 47 H 4.957037 0.000000 48 H 2.479891 4.305198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757139 0.0625491 0.0596513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2106570571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.001567 0.000580 -0.002082 Rot= 1.000000 -0.000066 -0.000008 -0.000064 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2627 2193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1623 865. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75043166 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000072854 -0.000000136 -0.000016964 2 9 0.000068920 -0.000009477 0.000080967 3 9 0.000153535 0.000038565 0.000052985 4 8 0.000021204 0.000029304 0.000070056 5 7 0.000001847 -0.000195767 0.000103022 6 7 -0.000110427 -0.000103174 0.000166240 7 7 -0.000270666 0.000097900 0.000025911 8 7 0.000367255 -0.000312426 -0.000082859 9 7 -0.000105943 -0.000028429 0.000028855 10 6 0.000069824 0.000099447 -0.000090684 11 6 0.000016470 -0.000096775 -0.000021867 12 6 0.000026342 0.000088368 0.000070799 13 6 -0.000049252 0.000001607 0.000003192 14 6 -0.000014852 -0.000091789 -0.000092355 15 6 0.000030509 0.000093099 -0.000062790 16 6 -0.000065149 0.000000458 -0.000066089 17 6 -0.000058066 0.000024214 -0.000047526 18 6 -0.000040807 0.000034020 0.000049613 19 6 0.000110906 0.000026102 0.000059390 20 6 0.000042547 -0.000020732 0.000057255 21 6 -0.000113771 -0.000024790 0.000210208 22 6 0.000106069 0.000003347 -0.000011111 23 6 -0.000222163 -0.000039226 -0.000137831 24 6 0.000106083 -0.000037567 0.000055753 25 6 0.000007557 0.000378909 -0.000265994 26 6 0.000035222 0.000051981 -0.000062225 27 6 0.000020475 0.000046821 -0.000176238 28 6 -0.000137557 -0.000050556 0.000060940 29 6 -0.000041069 -0.000049597 0.000135169 30 6 0.000006603 0.000032651 -0.000108901 31 6 0.000133758 0.000038246 -0.000016380 32 1 -0.000004648 -0.000017598 0.000033431 33 1 0.000013855 -0.000009752 0.000004965 34 1 -0.000040195 -0.000034250 -0.000006204 35 1 -0.000005713 0.000028005 0.000044220 36 1 0.000013414 -0.000006440 -0.000002989 37 1 -0.000004091 -0.000000413 -0.000014765 38 1 -0.000033313 0.000037680 -0.000076234 39 1 0.000039158 0.000016533 0.000040702 40 1 -0.000015507 -0.000005253 -0.000007720 41 1 -0.000024294 0.000001346 -0.000003144 42 1 -0.000025560 -0.000041822 0.000028846 43 1 0.000042191 -0.000014549 -0.000015540 44 1 0.000003063 0.000022548 -0.000030699 45 1 -0.000009713 -0.000010379 0.000038301 46 1 -0.000011502 -0.000009058 0.000031359 47 1 0.000028819 0.000003398 -0.000002645 48 1 0.000011484 0.000015407 -0.000032427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378909 RMS 0.000088648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376338 RMS 0.000056401 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.75D-05 DEPred=-2.77D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 4.2426D-01 1.8878D-01 Trust test= 9.94D-01 RLast= 6.29D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00353 0.00401 0.00675 0.00690 0.00850 Eigenvalues --- 0.00998 0.01154 0.01274 0.01495 0.01689 Eigenvalues --- 0.01697 0.01700 0.01719 0.01794 0.01808 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02471 0.02510 Eigenvalues --- 0.02566 0.02589 0.02891 0.03861 0.04762 Eigenvalues --- 0.04886 0.05173 0.05538 0.05612 0.05682 Eigenvalues --- 0.05841 0.06699 0.07468 0.09251 0.12789 Eigenvalues --- 0.14156 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16038 0.16164 0.16858 Eigenvalues --- 0.17307 0.18904 0.19134 0.21848 0.22236 Eigenvalues --- 0.22521 0.22929 0.23303 0.23612 0.23781 Eigenvalues --- 0.24150 0.24494 0.24642 0.24828 0.24966 Eigenvalues --- 0.25000 0.25000 0.25000 0.25102 0.25309 Eigenvalues --- 0.26147 0.27522 0.28695 0.29279 0.29359 Eigenvalues --- 0.29998 0.31489 0.32489 0.33219 0.34352 Eigenvalues --- 0.34441 0.34456 0.34518 0.34755 0.34927 Eigenvalues --- 0.35311 0.35396 0.35408 0.35460 0.35483 Eigenvalues --- 0.35517 0.35606 0.35811 0.35821 0.35902 Eigenvalues --- 0.35998 0.39696 0.41074 0.41677 0.42383 Eigenvalues --- 0.42915 0.42977 0.44525 0.45428 0.46049 Eigenvalues --- 0.46670 0.46728 0.47355 0.47544 0.47641 Eigenvalues --- 0.47926 0.48131 0.48378 0.49305 0.51941 Eigenvalues --- 0.52902 0.53302 0.55396 0.56883 0.60089 Eigenvalues --- 0.61961 0.64700 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.62085038D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97330 0.13381 0.02785 -0.10330 -0.03517 RFO-DIIS coefs: 0.00352 Iteration 1 RMS(Cart)= 0.00677869 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30141 0.00002 -0.00029 0.00035 0.00006 3.30146 R2 3.23245 0.00011 -0.00015 0.00066 0.00050 3.23295 R3 2.55173 0.00010 -0.00016 0.00045 0.00029 2.55202 R4 2.53115 -0.00017 0.00022 -0.00063 -0.00040 2.53074 R5 2.65399 0.00002 0.00004 -0.00012 -0.00008 2.65391 R6 1.84524 0.00005 0.00000 0.00006 0.00007 1.84530 R7 2.55010 0.00024 -0.00025 0.00061 0.00036 2.55046 R8 2.73641 -0.00004 0.00012 -0.00024 -0.00013 2.73628 R9 2.53385 -0.00005 -0.00001 0.00000 -0.00000 2.53385 R10 2.45383 -0.00016 0.00015 -0.00053 -0.00038 2.45344 R11 2.60098 0.00000 -0.00013 -0.00004 -0.00017 2.60081 R12 2.49976 -0.00005 0.00005 -0.00007 -0.00002 2.49974 R13 2.50122 0.00002 -0.00005 -0.00011 -0.00017 2.50106 R14 2.55607 -0.00003 -0.00006 -0.00016 -0.00022 2.55585 R15 2.19714 -0.00011 0.00001 -0.00017 -0.00016 2.19698 R16 2.94713 0.00015 -0.00066 0.00112 0.00046 2.94758 R17 2.92118 -0.00000 -0.00023 0.00014 -0.00009 2.92109 R18 2.89758 0.00001 -0.00004 -0.00015 -0.00019 2.89740 R19 2.89034 0.00009 -0.00008 0.00023 0.00015 2.89049 R20 2.84327 0.00003 -0.00012 0.00017 0.00005 2.84332 R21 2.06802 0.00003 0.00005 0.00017 0.00023 2.06825 R22 2.06553 0.00001 0.00003 0.00002 0.00005 2.06558 R23 2.05966 0.00002 0.00001 0.00013 0.00015 2.05981 R24 2.63645 -0.00004 0.00010 -0.00026 -0.00016 2.63628 R25 2.63858 -0.00001 -0.00012 -0.00005 -0.00016 2.63842 R26 2.06179 -0.00003 0.00005 -0.00017 -0.00012 2.06167 R27 2.06551 -0.00001 -0.00001 0.00004 0.00003 2.06554 R28 2.06556 -0.00000 0.00002 -0.00000 0.00002 2.06557 R29 2.61671 -0.00005 0.00008 -0.00019 -0.00011 2.61660 R30 2.62890 0.00000 0.00007 -0.00005 0.00002 2.62892 R31 2.04875 0.00000 -0.00000 0.00003 0.00003 2.04878 R32 2.59449 -0.00005 0.00010 -0.00017 -0.00007 2.59442 R33 2.77684 0.00004 -0.00008 0.00017 0.00009 2.77693 R34 2.61996 0.00007 -0.00011 0.00024 0.00013 2.62010 R35 2.04737 0.00001 -0.00002 0.00001 -0.00001 2.04736 R36 2.61854 -0.00000 -0.00009 0.00006 -0.00003 2.61851 R37 2.04864 0.00001 -0.00005 0.00004 -0.00000 2.04864 R38 2.04309 0.00004 -0.00005 0.00019 0.00015 2.04324 R39 2.04223 0.00002 -0.00005 0.00004 -0.00000 2.04223 R40 2.65091 -0.00005 0.00002 -0.00025 -0.00023 2.65069 R41 2.64974 0.00008 -0.00021 0.00018 -0.00003 2.64971 R42 2.04360 0.00004 -0.00006 0.00016 0.00010 2.04370 R43 2.61638 -0.00008 0.00008 -0.00022 -0.00014 2.61624 R44 2.05009 0.00004 -0.00003 0.00020 0.00017 2.05026 R45 2.61800 -0.00005 0.00011 -0.00014 -0.00003 2.61797 R46 2.04882 -0.00001 0.00005 -0.00001 0.00004 2.04886 R47 2.64994 0.00005 -0.00012 0.00008 -0.00004 2.64990 R48 2.04975 0.00002 -0.00003 0.00010 0.00007 2.04982 R49 2.64799 -0.00002 -0.00004 -0.00011 -0.00015 2.64784 R50 2.04996 0.00003 -0.00006 0.00014 0.00008 2.05005 R51 2.69926 0.00002 0.00006 0.00015 0.00021 2.69947 A1 1.56367 0.00003 -0.00006 0.00011 0.00006 1.56373 A2 1.86978 0.00009 -0.00050 0.00098 0.00048 1.87026 A3 2.09692 0.00009 -0.00010 0.00039 0.00030 2.09722 A4 1.91107 -0.00007 0.00014 -0.00044 -0.00030 1.91077 A5 2.27423 -0.00003 -0.00007 0.00010 0.00004 2.27427 A6 1.95520 0.00011 -0.00023 0.00068 0.00045 1.95565 A7 1.79281 0.00022 -0.00063 0.00154 0.00091 1.79372 A8 1.79039 0.00038 -0.00085 0.00221 0.00135 1.79174 A9 1.87356 0.00005 -0.00048 0.00120 0.00072 1.87428 A10 1.90493 -0.00000 -0.00038 0.00052 0.00014 1.90506 A11 1.93112 0.00002 0.00020 0.00015 0.00035 1.93147 A12 1.91940 -0.00002 -0.00012 0.00013 0.00001 1.91941 A13 1.90900 -0.00003 0.00056 -0.00125 -0.00069 1.90830 A14 1.92517 -0.00002 0.00020 -0.00069 -0.00049 1.92468 A15 1.94167 0.00002 0.00019 -0.00026 -0.00008 1.94159 A16 1.96941 -0.00002 -0.00044 0.00041 -0.00003 1.96937 A17 1.85550 -0.00001 0.00014 -0.00019 -0.00005 1.85544 A18 1.91988 0.00002 -0.00007 0.00037 0.00030 1.92018 A19 1.90041 0.00000 0.00014 0.00012 0.00026 1.90067 A20 1.87349 -0.00002 0.00006 -0.00048 -0.00041 1.87308 A21 1.94409 0.00002 -0.00027 0.00036 0.00009 1.94418 A22 1.89287 0.00002 0.00010 0.00021 0.00031 1.89318 A23 1.87807 -0.00002 0.00005 -0.00009 -0.00004 1.87803 A24 1.89603 -0.00002 0.00006 -0.00043 -0.00036 1.89567 A25 1.94620 -0.00002 0.00016 -0.00041 -0.00025 1.94595 A26 1.90562 0.00002 -0.00009 0.00038 0.00029 1.90590 A27 2.14731 -0.00012 -0.00000 -0.00050 -0.00051 2.14680 A28 2.10607 0.00008 -0.00000 0.00031 0.00030 2.10638 A29 2.02979 0.00004 0.00001 0.00020 0.00020 2.03000 A30 1.92540 -0.00008 0.00023 -0.00107 -0.00084 1.92456 A31 1.93073 0.00003 0.00000 0.00013 0.00013 1.93086 A32 1.91997 0.00002 -0.00003 0.00029 0.00026 1.92023 A33 1.89951 0.00002 -0.00007 0.00024 0.00017 1.89968 A34 1.89633 0.00002 -0.00012 0.00027 0.00015 1.89649 A35 1.89114 -0.00001 -0.00002 0.00016 0.00014 1.89128 A36 1.98282 -0.00006 0.00021 -0.00045 -0.00024 1.98258 A37 2.10912 0.00005 -0.00023 0.00053 0.00030 2.10942 A38 2.19095 0.00001 0.00003 -0.00009 -0.00006 2.19088 A39 2.08250 -0.00005 0.00008 -0.00033 -0.00025 2.08225 A40 2.04268 0.00006 -0.00003 0.00037 0.00034 2.04302 A41 2.15801 -0.00001 -0.00006 -0.00004 -0.00009 2.15791 A42 2.13402 -0.00002 0.00003 -0.00019 -0.00016 2.13385 A43 2.05664 -0.00005 0.00024 -0.00070 -0.00046 2.05618 A44 2.09249 0.00007 -0.00026 0.00089 0.00063 2.09312 A45 2.00097 -0.00001 0.00005 -0.00013 -0.00008 2.00089 A46 2.07713 -0.00001 -0.00010 -0.00015 -0.00025 2.07688 A47 2.20507 0.00001 0.00005 0.00028 0.00033 2.20541 A48 2.04854 0.00001 -0.00002 0.00011 0.00010 2.04864 A49 2.11043 0.00001 -0.00004 0.00015 0.00011 2.11053 A50 2.12421 -0.00002 0.00006 -0.00026 -0.00020 2.12401 A51 2.06649 0.00001 -0.00005 0.00019 0.00014 2.06664 A52 2.12144 0.00002 -0.00009 0.00022 0.00013 2.12157 A53 2.09525 -0.00003 0.00014 -0.00041 -0.00027 2.09498 A54 1.92742 -0.00018 0.00043 -0.00103 -0.00060 1.92683 A55 2.14377 0.00008 -0.00003 0.00036 0.00033 2.14411 A56 2.21195 0.00010 -0.00040 0.00066 0.00027 2.21222 A57 1.92210 -0.00006 0.00002 -0.00021 -0.00019 1.92191 A58 2.10704 0.00007 -0.00016 0.00053 0.00037 2.10741 A59 2.25403 -0.00000 0.00014 -0.00032 -0.00018 2.25385 A60 2.06897 0.00000 -0.00006 0.00006 -0.00000 2.06897 A61 2.08471 0.00003 -0.00003 0.00022 0.00019 2.08489 A62 2.12951 -0.00003 0.00009 -0.00027 -0.00018 2.12932 A63 2.12482 -0.00001 0.00018 0.00005 0.00022 2.12504 A64 2.08537 -0.00001 -0.00006 -0.00020 -0.00026 2.08511 A65 2.07299 0.00002 -0.00012 0.00015 0.00004 2.07303 A66 2.00305 -0.00035 0.00091 -0.00228 -0.00136 2.00169 A67 2.12254 0.00016 -0.00042 0.00110 0.00068 2.12322 A68 2.15758 0.00019 -0.00050 0.00118 0.00068 2.15827 A69 2.10941 -0.00001 0.00007 -0.00008 -0.00001 2.10940 A70 2.10102 -0.00000 0.00002 -0.00013 -0.00011 2.10091 A71 2.07272 0.00001 -0.00009 0.00021 0.00012 2.07285 A72 2.11011 -0.00004 0.00008 -0.00030 -0.00022 2.10989 A73 2.07381 -0.00002 0.00005 -0.00039 -0.00034 2.07347 A74 2.09926 0.00005 -0.00013 0.00069 0.00056 2.09982 A75 2.09077 0.00003 0.00002 0.00021 0.00023 2.09099 A76 2.09902 0.00000 -0.00001 0.00021 0.00020 2.09922 A77 2.09339 -0.00003 -0.00001 -0.00042 -0.00043 2.09297 A78 2.09005 0.00003 0.00003 0.00033 0.00036 2.09042 A79 2.10021 -0.00000 -0.00003 0.00006 0.00003 2.10024 A80 2.09292 -0.00003 0.00000 -0.00039 -0.00039 2.09253 A81 2.09302 -0.00003 -0.00008 -0.00031 -0.00039 2.09263 A82 2.09451 -0.00000 0.00007 0.00002 0.00009 2.09460 A83 2.09565 0.00003 0.00001 0.00029 0.00030 2.09595 A84 3.14106 0.00004 0.00009 0.00186 0.00195 3.14301 A85 3.14121 0.00000 -0.00002 0.00029 0.00027 3.14148 D1 0.00650 0.00000 0.00001 0.00007 0.00008 0.00658 D2 3.12303 -0.00001 0.00050 -0.00048 0.00002 3.12305 D3 -0.00455 0.00000 -0.00024 0.00052 0.00028 -0.00427 D4 3.13116 0.00001 -0.00020 0.00081 0.00061 3.13176 D5 -2.80289 -0.00004 0.00003 -0.00299 -0.00296 -2.80585 D6 -0.72315 -0.00003 -0.00059 -0.00187 -0.00246 -0.72561 D7 1.39839 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-0.00023 0.00005 -0.00017 3.14111 D26 0.00825 0.00002 0.00037 -0.00010 0.00027 0.00852 D27 3.14112 -0.00000 -0.00005 0.00016 0.00011 3.14123 D28 -0.00855 0.00001 0.00013 0.00033 0.00046 -0.00809 D29 3.13874 -0.00002 -0.00020 -0.00015 -0.00035 3.13839 D30 -0.92597 0.00001 0.00520 0.00045 0.00565 -0.92032 D31 1.24161 0.00004 0.00492 0.00104 0.00596 1.24757 D32 -2.99248 -0.00001 0.00484 0.00056 0.00541 -2.98707 D33 -2.99638 -0.00001 0.00600 -0.00095 0.00505 -2.99133 D34 -0.82880 0.00002 0.00572 -0.00035 0.00536 -0.82344 D35 1.22029 -0.00003 0.00564 -0.00083 0.00481 1.22510 D36 1.17007 0.00004 0.00547 0.00063 0.00610 1.17617 D37 -2.94553 0.00007 0.00519 0.00122 0.00641 -2.93912 D38 -0.89644 0.00003 0.00512 0.00074 0.00586 -0.89058 D39 1.16596 0.00001 0.00041 -0.00015 0.00026 1.16622 D40 -0.91787 -0.00001 0.00042 -0.00036 0.00005 -0.91782 D41 -3.01878 -0.00001 0.00039 -0.00030 0.00009 -3.01869 D42 -3.06620 0.00006 -0.00046 0.00169 0.00122 -3.06498 D43 1.13315 0.00004 -0.00046 0.00147 0.00102 1.13417 D44 -0.96776 0.00004 -0.00048 0.00154 0.00106 -0.96670 D45 -0.95918 -0.00000 0.00028 -0.00023 0.00005 -0.95913 D46 -3.04302 -0.00002 0.00029 -0.00045 -0.00016 -3.04318 D47 1.13926 -0.00002 0.00027 -0.00038 -0.00012 1.13914 D48 -3.09457 0.00001 -0.00059 0.00041 -0.00017 -3.09474 D49 0.05151 0.00001 -0.00042 0.00031 -0.00010 0.05141 D50 1.12823 -0.00004 -0.00046 -0.00038 -0.00084 1.12738 D51 -2.00888 -0.00005 -0.00029 -0.00048 -0.00077 -2.00965 D52 -0.98501 0.00001 -0.00080 0.00071 -0.00010 -0.98510 D53 2.16107 0.00001 -0.00063 0.00060 -0.00003 2.16105 D54 1.12507 0.00000 -0.00108 0.00141 0.00032 1.12539 D55 -0.97761 0.00001 -0.00115 0.00172 0.00058 -0.97703 D56 -3.06632 -0.00001 -0.00111 0.00126 0.00015 -3.06617 D57 -1.07027 -0.00000 -0.00060 0.00080 0.00020 -1.07007 D58 3.11024 0.00000 -0.00066 0.00111 0.00045 3.11069 D59 1.02152 -0.00001 -0.00062 0.00065 0.00002 1.02155 D60 -3.11883 0.00001 -0.00072 0.00109 0.00037 -3.11846 D61 1.06168 0.00001 -0.00078 0.00141 0.00063 1.06230 D62 -1.02704 -0.00000 -0.00074 0.00094 0.00020 -1.02684 D63 1.92859 -0.00004 -0.00110 -0.00140 -0.00250 1.92609 D64 -1.24122 -0.00005 -0.00055 -0.00202 -0.00257 -1.24379 D65 -2.17510 -0.00000 -0.00124 -0.00116 -0.00240 -2.17750 D66 0.93827 -0.00001 -0.00069 -0.00178 -0.00247 0.93581 D67 -0.10987 0.00000 -0.00107 -0.00109 -0.00216 -0.11203 D68 3.00350 -0.00001 -0.00052 -0.00171 -0.00223 3.00127 D69 -0.00098 -0.00000 -0.00015 0.00015 -0.00001 -0.00099 D70 3.14136 -0.00000 0.00002 -0.00002 0.00000 3.14136 D71 3.13630 0.00000 -0.00032 0.00024 -0.00007 3.13623 D72 -0.00454 0.00000 -0.00014 0.00007 -0.00006 -0.00460 D73 3.14133 -0.00000 0.00008 -0.00038 -0.00030 3.14103 D74 0.00809 -0.00001 0.00024 -0.00052 -0.00027 0.00782 D75 0.00394 -0.00001 0.00024 -0.00047 -0.00023 0.00370 D76 -3.12931 -0.00001 0.00040 -0.00061 -0.00020 -3.12951 D77 -3.13896 0.00000 0.00013 0.00011 0.00025 -3.13871 D78 0.00282 0.00000 0.00009 0.00003 0.00011 0.00294 D79 0.00190 0.00000 -0.00004 0.00028 0.00024 0.00214 D80 -3.13950 0.00000 -0.00009 0.00019 0.00010 -3.13940 D81 -0.00081 0.00001 -0.00016 0.00050 0.00034 -0.00047 D82 -3.14081 -0.00000 0.00001 -0.00009 -0.00008 -3.14089 D83 3.13226 0.00001 -0.00032 0.00063 0.00031 3.13257 D84 -0.00773 0.00000 -0.00016 0.00004 -0.00011 -0.00784 D85 0.00203 -0.00001 0.00043 -0.00101 -0.00059 0.00145 D86 -3.13303 -0.00002 0.00039 -0.00133 -0.00095 -3.13398 D87 3.13819 0.00001 0.00003 0.00025 0.00027 3.13846 D88 0.00312 -0.00000 -0.00001 -0.00007 -0.00009 0.00303 D89 -3.03395 -0.00002 -0.00085 -0.00149 -0.00234 -3.03629 D90 0.10782 -0.00002 -0.00091 -0.00113 -0.00204 0.10578 D91 0.11330 -0.00004 -0.00043 -0.00280 -0.00323 0.11006 D92 -3.02812 -0.00003 -0.00050 -0.00244 -0.00293 -3.03105 D93 3.14146 0.00001 -0.00011 0.00040 0.00028 -3.14144 D94 0.00156 -0.00000 0.00013 -0.00026 -0.00012 0.00144 D95 -0.00032 0.00001 -0.00007 0.00048 0.00042 0.00010 D96 -3.14022 -0.00000 0.00018 -0.00017 0.00001 -3.14021 D97 3.14122 -0.00001 0.00021 -0.00077 -0.00056 3.14066 D98 -0.00208 -0.00000 -0.00004 -0.00012 -0.00016 -0.00223 D99 -0.00195 -0.00000 0.00005 -0.00019 -0.00015 -0.00209 D100 3.13794 0.00001 -0.00020 0.00046 0.00026 3.13820 D101 -3.13624 0.00000 -0.00008 0.00020 0.00012 -3.13612 D102 0.01325 -0.00000 -0.00010 0.00017 0.00007 0.01332 D103 0.00518 -0.00000 -0.00001 -0.00017 -0.00018 0.00500 D104 -3.12851 -0.00001 -0.00004 -0.00019 -0.00023 -3.12874 D105 3.13740 -0.00000 0.00006 -0.00024 -0.00018 3.13722 D106 -0.00218 -0.00000 0.00006 -0.00024 -0.00018 -0.00236 D107 -0.00402 0.00000 -0.00000 0.00012 0.00011 -0.00391 D108 3.13958 0.00000 0.00000 0.00011 0.00011 3.13969 D109 -0.00284 0.00000 0.00001 0.00013 0.00014 -0.00270 D110 -3.14045 -0.00000 0.00001 0.00000 0.00002 -3.14043 D111 3.13097 0.00000 0.00004 0.00015 0.00019 3.13117 D112 -0.00663 0.00000 0.00004 0.00002 0.00006 -0.00657 D113 0.00055 -0.00000 0.00002 -0.00003 -0.00001 0.00053 D114 -3.13967 -0.00000 -0.00003 0.00001 -0.00001 -3.13968 D115 3.14010 -0.00000 0.00001 -0.00003 -0.00001 3.14009 D116 -0.00012 -0.00000 -0.00003 0.00002 -0.00001 -0.00013 D117 -0.00072 -0.00000 0.00000 -0.00004 -0.00004 -0.00076 D118 -3.14062 -0.00000 0.00006 -0.00022 -0.00017 -3.14078 D119 3.13689 0.00000 -0.00000 0.00009 0.00009 3.13698 D120 -0.00300 -0.00000 0.00006 -0.00009 -0.00004 -0.00304 D121 0.00186 -0.00000 -0.00002 -0.00001 -0.00002 0.00184 D122 -3.14143 0.00000 -0.00007 0.00017 0.00010 -3.14133 D123 -3.14110 -0.00000 0.00003 -0.00005 -0.00003 -3.14112 D124 -0.00120 0.00000 -0.00003 0.00013 0.00010 -0.00110 Item Value Threshold Converged? Maximum Force 0.000376 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.029659 0.000006 NO RMS Displacement 0.006779 0.000004 NO Predicted change in Energy=-2.801712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749916 -1.700295 2.572120 2 9 0 -3.561533 -1.114349 1.739693 3 9 0 -7.000684 -1.096958 -1.427842 4 8 0 -0.863064 0.276788 -1.258196 5 7 0 -2.124299 2.035997 0.718864 6 7 0 1.548457 -1.023877 0.235825 7 7 0 -1.816492 2.734914 -0.393927 8 7 0 -3.506139 3.732211 0.712459 9 7 0 8.643512 0.949086 -1.672063 10 6 0 -1.552510 -0.213289 -0.137127 11 6 0 -0.885974 -1.564656 0.265976 12 6 0 -1.426444 0.803593 1.020229 13 6 0 -3.028732 -0.455602 -0.473079 14 6 0 -0.804467 -2.519752 -0.925987 15 6 0 0.477730 -1.384210 0.875590 16 6 0 -3.960981 -0.890587 0.469204 17 6 0 -3.507715 -0.250249 -1.768361 18 6 0 2.649168 -0.969266 1.060218 19 6 0 -5.296750 -1.113293 0.180466 20 6 0 -4.839914 -0.460534 -2.109482 21 6 0 -3.133883 2.640571 1.361615 22 6 0 2.401771 -1.304408 2.368406 23 6 0 -5.713366 -0.889002 -1.122798 24 6 0 3.944134 -0.567227 0.493804 25 6 0 -2.674891 3.740602 -0.354407 26 6 0 5.125625 -0.611132 1.248568 27 6 0 4.008473 -0.126296 -0.835677 28 6 0 6.334823 -0.221837 0.698108 29 6 0 5.212819 0.264581 -1.397833 30 6 0 6.385216 0.219883 -0.631817 31 6 0 7.630668 0.621662 -1.204551 32 1 0 -1.529350 -2.008154 1.032293 33 1 0 -0.368145 1.032541 1.169780 34 1 0 -1.841962 0.407597 1.946858 35 1 0 -0.148421 -2.109312 -1.695013 36 1 0 -1.795446 -2.682608 -1.357452 37 1 0 -0.405671 -3.485540 -0.605078 38 1 0 -1.057814 1.231569 -1.321459 39 1 0 -2.801318 0.076938 -2.522931 40 1 0 -5.983711 -1.449522 0.947814 41 1 0 -5.199468 -0.298101 -3.119232 42 1 0 -3.552158 2.262125 2.284054 43 1 0 3.084403 -1.334350 3.205680 44 1 0 -2.692156 4.502482 -1.121766 45 1 0 5.107647 -0.959305 2.275979 46 1 0 3.095769 -0.093891 -1.420000 47 1 0 7.242943 -0.260632 1.290079 48 1 0 5.251982 0.605910 -2.426830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429996 0.000000 3 F 8.742742 4.675612 0.000000 4 O 4.602379 4.266654 6.291768 0.000000 5 N 5.065131 3.610043 6.180848 2.931604 0.000000 6 N 2.559978 5.327457 8.709819 3.120779 4.804716 7 N 5.920724 4.734377 6.529018 2.774594 1.349643 8 N 7.147340 4.954535 6.333531 4.775905 2.187844 9 N 9.345649 12.839819 15.779316 9.539300 11.083486 10 C 3.853878 2.893188 5.668282 1.404388 2.473652 11 C 2.830696 3.087593 6.362188 2.390510 3.834483 12 C 3.662563 2.958840 6.377876 2.405441 1.447978 13 C 5.010058 2.369426 4.135132 2.417214 2.906337 14 C 3.914636 4.084412 6.377250 2.816812 5.020193 15 C 1.747058 4.139461 7.830389 3.018225 4.300340 16 C 5.222111 1.350470 3.589035 3.734135 3.464191 17 C 6.250587 3.613310 3.610222 2.744488 3.650623 18 C 2.535234 6.249443 9.966263 4.389017 5.651028 19 C 6.528917 2.332846 2.343142 4.864118 4.502482 20 C 7.395987 4.108270 2.353422 4.133240 4.648309 21 C 5.949146 3.798059 6.058247 4.196129 1.340857 22 C 1.710804 5.999366 10.142026 5.129481 5.862133 23 C 7.488968 3.588178 1.339211 4.990273 4.982844 24 C 3.975710 7.628015 11.124854 5.185655 6.607065 25 C 7.063797 5.361150 6.577745 4.012176 2.088239 26 C 4.699457 8.715569 12.427654 6.552608 7.736231 27 C 4.970790 8.056908 11.067719 4.906412 6.686031 28 C 6.073627 9.990963 13.532231 7.475650 8.755284 29 C 6.287986 9.419913 12.289197 6.077500 7.839109 30 C 6.760836 10.312228 13.474051 7.275517 8.805365 31 C 8.185321 11.702464 14.733635 8.500901 10.042871 32 H 2.767833 2.330036 6.067787 3.303216 4.099677 33 H 3.268794 3.889943 7.434580 2.590593 2.072275 34 H 3.398823 2.305680 6.345447 3.353762 2.058972 35 H 4.379810 4.943328 6.931793 2.528833 5.187917 36 H 4.783863 3.894972 5.441852 3.104386 5.165701 37 H 3.823228 4.591292 7.062328 3.845892 5.932443 38 H 5.198430 4.598107 6.383656 0.976492 2.438732 39 H 6.459828 4.490774 4.495768 2.322999 3.847792 40 H 6.931305 2.570284 2.608118 5.836750 5.205412 41 H 8.351815 5.192133 2.596797 4.753772 5.443865 42 H 5.855904 3.420087 6.078975 4.870352 2.130665 43 H 2.446455 6.809257 11.101120 6.172881 6.683866 44 H 7.997944 6.363376 7.071834 4.606592 3.129526 45 H 4.430189 8.687135 12.662895 7.047532 7.981070 46 H 4.901080 7.439399 10.146161 3.979440 6.029948 47 H 6.773157 10.847474 14.524719 8.514099 9.661575 48 H 7.111728 9.899355 12.410703 6.234405 8.145555 6 7 8 9 10 6 N 0.000000 7 N 5.084091 0.000000 8 N 6.956759 2.252465 0.000000 9 N 7.607392 10.688053 12.690379 0.000000 10 C 3.226785 2.971117 4.483908 10.376222 0.000000 11 C 2.493954 4.448329 5.926332 10.044202 1.559793 12 C 3.578404 2.425278 3.605087 10.424663 1.545774 13 C 4.666492 3.413969 4.378492 11.817444 1.533236 14 C 3.020546 5.377620 7.005039 10.092262 2.549831 15 C 1.298306 4.882858 6.486569 8.866499 2.553140 16 C 5.515990 4.299777 4.651485 12.916758 2.574316 17 C 5.493646 3.696012 4.691957 12.210651 2.546590 18 C 1.376289 5.981438 7.753233 6.861311 4.433873 19 C 6.846015 5.220232 5.193093 14.213239 3.863963 20 C 6.828551 4.721769 5.226990 13.563965 3.841659 21 C 6.051437 2.196895 1.323501 12.278898 3.590472 22 C 2.314032 6.460676 7.938078 7.769360 4.806721 23 C 7.389054 5.371187 5.440186 14.484481 4.329071 24 C 2.452417 6.699030 8.604622 5.392062 5.544045 25 C 6.394161 1.322807 1.352496 11.731795 4.115848 26 C 3.740606 7.879517 9.677778 4.831137 6.831977 27 C 2.829390 6.504759 8.588026 4.831104 5.605361 28 C 4.875067 8.739499 10.605622 3.509817 7.931438 29 C 4.213847 7.518083 9.617588 3.509046 6.898363 30 C 5.068922 8.581956 10.582174 2.591090 7.964913 31 C 6.463418 9.714514 11.720875 1.162594 9.282634 32 H 3.328072 4.961174 6.079619 10.933706 2.142340 33 H 2.962177 2.727812 4.164656 9.449497 2.159355 34 H 4.058534 3.300958 3.917433 11.105627 2.193690 35 H 2.790287 5.286001 7.154969 9.308727 2.827256 36 H 4.058523 5.502578 6.954200 11.057125 2.765094 37 H 3.253540 6.381932 7.965220 10.133710 3.498835 38 H 3.782171 1.922486 4.047755 9.711768 1.932610 39 H 5.267170 3.545050 4.932093 11.509507 2.708471 40 H 7.577708 6.056029 5.748401 15.052332 4.726617 41 H 7.570842 5.298207 5.813144 13.974185 4.711735 42 H 6.403853 3.226089 2.152482 12.888339 3.998548 43 H 3.357911 7.316751 8.678792 7.740165 5.825126 44 H 7.096936 2.102579 2.149481 11.892300 4.950435 45 H 4.102953 8.289713 9.932382 5.633057 7.123012 46 H 2.449654 5.760666 7.922854 5.650556 4.823538 47 H 5.841333 9.689300 11.481254 3.492749 8.910620 48 H 4.843762 7.656936 9.814966 3.491407 7.225990 11 12 13 14 15 11 C 0.000000 12 C 2.543543 0.000000 13 C 2.523413 2.526434 0.000000 14 C 1.529584 3.901184 3.068093 0.000000 15 C 1.504619 2.904011 3.869947 2.485792 0.000000 16 C 3.154574 3.098024 1.395061 3.816323 4.484525 17 C 3.569274 3.635727 1.396192 3.628745 4.915294 18 C 3.671858 4.444687 5.903677 4.275115 2.218425 19 C 4.434635 4.399878 2.450221 4.835595 5.822475 20 C 4.742945 4.800510 2.440947 4.682507 6.167752 21 C 4.892592 2.531083 3.600479 6.106410 5.429440 22 C 3.911165 4.573453 6.187477 4.755002 2.436555 23 C 5.068423 5.082828 2.795931 5.176425 6.524450 24 C 4.937278 5.567708 7.040467 5.327041 3.581784 25 C 5.633015 3.474804 4.212768 6.558751 6.141303 26 C 6.165551 6.706951 8.335574 6.598296 4.726489 27 C 5.219017 5.817852 7.054231 5.375982 4.120307 28 C 7.357297 7.835339 9.439412 7.673823 5.973957 29 C 6.581007 7.086421 8.324482 6.647020 5.505273 30 C 7.540611 8.005748 9.439486 7.699589 6.304267 31 C 8.914911 9.328131 10.738639 9.005420 7.714599 32 H 1.094470 2.813656 2.631484 2.149896 2.107660 33 H 2.798292 1.093059 3.462986 4.147457 2.577350 34 H 2.762075 1.090004 2.830128 4.230721 3.120762 35 H 2.164743 4.182212 3.538937 1.090989 2.743326 36 H 2.170823 4.235933 2.694933 1.093034 3.440878 37 H 2.163151 4.698965 4.009788 1.093055 2.718155 38 H 3.219993 2.408849 2.729618 3.780607 3.745292 39 H 3.760502 3.869405 2.130073 3.644234 4.943385 40 H 5.144422 5.084335 3.426180 5.610801 6.462174 41 H 5.627612 5.708291 3.426227 5.390927 7.026294 42 H 5.081873 2.871103 3.906635 6.381263 5.614225 43 H 4.945584 5.449287 7.188594 5.796478 3.496649 44 H 6.480609 4.457797 5.011655 7.274165 6.977876 45 H 6.350595 6.883245 8.603005 6.902221 4.855694 46 H 4.567269 5.216379 6.207819 4.619598 3.713326 47 H 8.296299 8.738631 10.423726 8.647276 6.870396 48 H 7.045358 7.518155 8.574041 6.978743 6.136777 16 17 18 19 20 16 C 0.000000 17 C 2.371113 0.000000 18 C 6.636984 6.813593 0.000000 19 C 1.384647 2.782699 7.995769 0.000000 20 C 2.758096 1.391164 8.148139 2.424594 0.000000 21 C 3.734912 4.277072 6.823887 4.490502 4.957410 22 C 6.653031 7.290138 1.372910 8.005675 8.556028 23 C 2.367557 2.385299 8.643146 1.386496 1.385658 24 C 7.911763 7.794095 1.469488 9.262305 9.162313 25 C 4.876502 4.315061 7.247732 5.542610 5.041543 26 C 9.124248 9.152413 2.509298 10.488990 10.517184 27 C 8.111662 7.574850 2.480469 9.412433 8.945852 28 C 10.320039 10.146913 3.778072 11.677164 11.524509 29 C 9.432860 8.743572 3.759880 10.716371 10.103944 30 C 10.463708 9.969094 4.270259 11.785817 11.342399 31 C 11.809093 11.186675 5.698735 13.116649 12.550119 32 H 2.734749 3.853287 4.305820 3.964806 4.819306 33 H 4.134936 4.487217 3.622625 5.465756 5.742782 34 H 2.891190 4.124360 4.780390 4.167590 5.118131 35 H 4.550246 3.840098 4.088705 5.569090 4.990026 36 H 3.352246 3.002845 5.341841 4.133651 3.843429 37 H 4.530794 4.630661 4.293820 5.492476 5.574622 38 H 4.017262 2.897848 4.925218 5.071759 4.217639 39 H 3.351685 1.084170 6.606156 3.866806 2.148416 40 H 2.152420 3.866059 8.646958 1.083415 3.410781 41 H 3.842104 2.165449 8.917362 3.400295 1.084093 42 H 3.660657 4.768235 7.099022 4.343055 5.326758 43 H 7.571173 8.329009 2.219397 8.913165 9.581717 44 H 5.764226 4.865355 7.951781 6.325872 5.497271 45 H 9.247116 9.543789 2.742679 10.614441 10.882785 46 H 7.348574 6.614515 2.667811 8.604362 7.974013 47 H 11.251604 11.177246 4.653791 12.617535 12.553582 48 H 9.772676 8.826034 4.627669 11.001336 10.153048 21 22 23 24 25 21 C 0.000000 22 C 6.871677 0.000000 23 C 5.028313 8.844010 0.000000 24 C 7.819295 2.537017 9.797154 0.000000 25 C 2.089372 7.657567 5.590705 7.942816 0.000000 26 C 8.877264 3.025566 11.098843 1.402683 9.074974 27 C 7.968494 3.773008 9.755938 1.402169 7.736400 28 C 9.914132 4.408033 12.203265 2.424135 9.898669 29 C 9.106443 4.954622 10.990355 2.424821 8.682593 30 C 10.022312 5.214656 12.159209 2.800972 9.724091 31 C 11.248856 6.619452 13.429521 4.229469 10.800698 32 H 4.928856 4.211195 4.837655 5.685531 6.023570 33 H 3.204975 3.817128 6.125326 4.648865 3.870118 34 H 2.645324 4.595425 5.108005 6.044878 4.135035 35 H 6.388845 4.864434 5.725836 4.890598 6.511663 36 H 6.125437 5.779107 4.315343 6.390990 6.560270 37 H 6.988581 4.634725 5.931414 5.352092 7.578214 38 H 3.673450 5.658181 5.119614 5.616967 3.137733 39 H 4.666103 7.273612 3.372452 7.417328 4.259215 40 H 5.002161 8.506200 2.162106 9.977307 6.291380 41 H 5.742860 9.428980 2.144529 9.835238 5.507165 42 H 1.081235 6.940932 5.119283 8.210032 3.149122 43 H 7.607079 1.080700 9.815029 2.946505 8.461609 44 H 3.135127 8.476400 6.180276 8.506019 1.081481 45 H 9.039800 2.729360 11.342440 2.164171 9.464457 46 H 7.350050 4.037203 8.849937 2.146256 7.009946 47 H 10.774999 5.068453 13.194043 3.407375 10.820242 48 H 9.424165 5.896381 11.143344 3.408345 8.772487 26 27 28 29 30 26 C 0.000000 27 C 2.413953 0.000000 28 C 1.384455 2.788105 0.000000 29 C 2.788891 1.385371 2.426616 0.000000 30 C 2.411017 2.410457 1.402268 1.401176 0.000000 31 C 3.716560 3.716962 2.451697 2.451706 1.428497 32 H 6.803465 6.139885 8.071421 7.518489 8.388907 33 H 5.734926 4.951722 6.835622 6.191087 7.036622 34 H 7.076206 6.500395 8.295504 7.808799 8.623877 35 H 6.222923 4.685145 7.163941 5.870824 7.017403 36 H 7.680077 6.363369 8.739680 7.602850 8.710581 37 H 6.503342 5.551789 7.601600 6.801419 7.736086 38 H 6.945178 5.267547 7.800136 6.345214 7.543063 39 H 8.805343 7.018646 9.691927 8.094903 9.380253 40 H 11.144985 10.235991 12.382078 11.567303 12.580640 41 H 11.215311 9.488431 12.149806 10.568611 11.860035 42 H 9.199552 8.520588 10.316865 9.714489 10.555778 43 H 2.918890 4.318086 4.253332 5.317807 5.295035 44 H 9.637698 8.148980 10.349758 8.973553 10.048850 45 H 1.084952 3.403599 2.130609 3.873739 3.387911 46 H 3.392507 1.084211 3.872238 2.147299 3.397079 47 H 2.146535 3.872813 1.084719 3.409124 2.158767 48 H 3.873720 2.148071 3.409245 1.084838 2.157617 31 32 33 34 35 31 C 0.000000 32 H 9.789042 0.000000 33 H 8.353879 3.257779 0.000000 34 H 9.985386 2.601923 1.779478 0.000000 35 H 8.259116 3.058660 4.257529 4.739845 0.000000 36 H 9.989655 2.497314 4.714490 4.524377 1.776319 37 H 9.044956 2.475138 4.854336 4.871532 1.774301 38 H 8.710648 4.032158 2.592590 3.460594 3.482531 39 H 10.529064 4.313366 4.524336 4.583526 3.535958 40 H 13.938214 4.490048 6.143654 4.647694 6.439757 41 H 13.004783 5.799070 6.596053 6.118506 5.551753 42 H 11.828656 4.888143 3.590463 2.545142 6.821133 43 H 6.629076 5.144350 4.654799 5.374764 5.921867 44 H 11.028523 6.955607 4.763686 5.187231 7.107392 45 H 4.580304 6.833488 5.930887 7.090402 6.687117 46 H 4.596058 5.574036 4.469285 5.997367 3.829141 47 H 2.674313 8.948375 7.721103 9.133094 8.182949 48 H 2.674391 8.048933 6.686063 8.336217 6.088705 36 37 38 39 40 36 H 0.000000 37 H 1.772637 0.000000 38 H 3.983237 4.815560 0.000000 39 H 3.159939 4.701972 2.411746 0.000000 40 H 4.937237 6.137701 6.049984 4.950129 0.000000 41 H 4.514101 6.281818 4.767093 2.499470 4.299031 42 H 6.387252 7.161224 4.503723 5.333471 4.634038 43 H 6.815637 5.597331 6.651082 8.333693 9.345689 44 H 7.244664 8.324872 3.661943 4.643342 7.109420 45 H 7.989010 6.714091 7.466886 9.308870 11.181348 46 H 5.534379 4.942415 4.361056 6.001773 9.480572 47 H 9.724601 8.514279 8.828894 10.748962 13.284389 48 H 7.850106 7.215801 6.436366 8.071226 11.910240 41 42 43 44 45 41 H 0.000000 42 H 6.201926 0.000000 43 H 10.473817 7.604470 0.000000 44 H 5.772529 4.166343 9.282458 0.000000 45 H 11.652558 9.239584 2.257990 10.110030 0.000000 46 H 8.469950 7.966540 4.789132 7.397004 4.296144 47 H 13.200645 11.130432 4.702750 11.278761 2.453494 48 H 10.513299 10.121677 6.339415 8.944036 4.958542 46 47 48 46 H 0.000000 47 H 4.956953 0.000000 48 H 2.480460 4.304676 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760187 0.0625519 0.0596435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3593862993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000401 -0.000312 0.001092 Rot= 1.000000 0.000058 -0.000032 0.000029 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3496 3070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2322 1694. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75043358 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032437 -0.000009867 0.000030413 2 9 -0.000060372 -0.000011519 0.000006925 3 9 0.000013947 -0.000000853 -0.000000720 4 8 0.000089727 -0.000073734 0.000044944 5 7 -0.000083036 0.000007674 -0.000208781 6 7 -0.000037652 0.000055803 -0.000053080 7 7 0.000135810 -0.000023399 -0.000030406 8 7 -0.000103448 0.000076256 0.000094584 9 7 0.000093380 0.000017815 0.000026316 10 6 -0.000046802 0.000079858 -0.000016352 11 6 0.000016127 -0.000089523 0.000039990 12 6 0.000078126 0.000042943 0.000045496 13 6 0.000004930 -0.000017273 -0.000035462 14 6 0.000001005 -0.000000075 -0.000023935 15 6 -0.000018185 -0.000039222 0.000006574 16 6 -0.000072486 -0.000018341 0.000003760 17 6 -0.000034956 0.000000577 -0.000031921 18 6 0.000022485 -0.000047166 0.000030544 19 6 0.000058914 -0.000006493 0.000070810 20 6 0.000019607 0.000018023 -0.000011802 21 6 0.000025916 0.000109810 0.000051580 22 6 -0.000014727 0.000010182 -0.000027986 23 6 -0.000023069 0.000013863 -0.000018820 24 6 -0.000001089 -0.000011324 0.000040643 25 6 -0.000013607 -0.000177806 0.000110370 26 6 0.000037171 -0.000009542 0.000074936 27 6 0.000044135 0.000032882 -0.000126305 28 6 0.000026757 -0.000027360 0.000078888 29 6 -0.000045838 0.000018817 -0.000080478 30 6 0.000046396 0.000006388 0.000031871 31 6 -0.000195102 -0.000026388 -0.000063960 32 1 0.000062105 0.000039017 -0.000046992 33 1 -0.000013541 0.000020986 0.000029986 34 1 -0.000001080 0.000018606 -0.000043459 35 1 0.000002384 -0.000012732 -0.000022183 36 1 0.000011933 0.000013477 0.000007356 37 1 -0.000017015 0.000016178 0.000001059 38 1 -0.000047951 0.000018148 0.000042762 39 1 -0.000013777 0.000002335 -0.000006679 40 1 -0.000015171 -0.000006250 0.000007077 41 1 -0.000007375 0.000004016 -0.000017677 42 1 0.000003952 -0.000000772 -0.000020357 43 1 0.000009423 -0.000011360 0.000008002 44 1 0.000007456 -0.000024607 0.000013797 45 1 0.000009821 0.000017137 -0.000015238 46 1 0.000039489 0.000009765 0.000000242 47 1 -0.000009470 -0.000009991 0.000019705 48 1 -0.000017683 0.000005042 -0.000016037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208781 RMS 0.000050258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161213 RMS 0.000037796 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.92D-06 DEPred=-2.80D-06 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 4.2426D-01 6.3973D-02 Trust test= 6.86D-01 RLast= 2.13D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00360 0.00426 0.00491 0.00678 0.00792 Eigenvalues --- 0.00991 0.01143 0.01275 0.01497 0.01669 Eigenvalues --- 0.01697 0.01703 0.01748 0.01794 0.01914 Eigenvalues --- 0.01984 0.02075 0.02077 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02397 0.02509 0.02530 Eigenvalues --- 0.02562 0.02656 0.02894 0.03860 0.04835 Eigenvalues --- 0.04887 0.05371 0.05580 0.05630 0.05707 Eigenvalues --- 0.05837 0.06696 0.07482 0.09291 0.12767 Eigenvalues --- 0.14023 0.15942 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16017 0.16081 0.16217 0.16799 Eigenvalues --- 0.17292 0.18773 0.19064 0.21849 0.22193 Eigenvalues --- 0.22462 0.23034 0.23288 0.23627 0.24015 Eigenvalues --- 0.24128 0.24482 0.24725 0.24929 0.24989 Eigenvalues --- 0.25000 0.25000 0.25077 0.25181 0.25846 Eigenvalues --- 0.27161 0.27629 0.28936 0.29364 0.30046 Eigenvalues --- 0.30524 0.31952 0.33110 0.33487 0.34434 Eigenvalues --- 0.34442 0.34488 0.34629 0.34791 0.35101 Eigenvalues --- 0.35310 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35555 0.35632 0.35804 0.35859 0.35990 Eigenvalues --- 0.36208 0.39771 0.41256 0.41705 0.42367 Eigenvalues --- 0.42952 0.43002 0.44908 0.45670 0.46395 Eigenvalues --- 0.46691 0.46772 0.47433 0.47624 0.47777 Eigenvalues --- 0.47868 0.48178 0.48753 0.50381 0.52472 Eigenvalues --- 0.52825 0.53331 0.55661 0.56767 0.60299 Eigenvalues --- 0.62543 0.65299 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.76801655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45306 0.08698 -0.22018 -0.19808 -0.04337 RFO-DIIS coefs: -0.04123 -0.03719 Iteration 1 RMS(Cart)= 0.00413312 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30146 0.00003 -0.00037 0.00019 -0.00017 3.30129 R2 3.23295 -0.00002 0.00031 -0.00022 0.00009 3.23304 R3 2.55202 -0.00001 0.00007 -0.00010 -0.00003 2.55199 R4 2.53074 -0.00001 -0.00009 0.00007 -0.00002 2.53072 R5 2.65391 -0.00007 -0.00001 -0.00000 -0.00001 2.65390 R6 1.84530 0.00002 0.00008 0.00000 0.00008 1.84539 R7 2.55046 -0.00010 0.00001 -0.00005 -0.00004 2.55042 R8 2.73628 -0.00001 0.00018 -0.00012 0.00005 2.73633 R9 2.53385 0.00008 -0.00003 0.00005 0.00001 2.53387 R10 2.45344 0.00005 -0.00018 0.00019 0.00001 2.45345 R11 2.60081 0.00006 -0.00037 0.00033 -0.00004 2.60077 R12 2.49974 -0.00000 0.00008 -0.00009 -0.00001 2.49974 R13 2.50106 -0.00008 -0.00019 0.00010 -0.00009 2.50097 R14 2.55585 0.00005 -0.00037 0.00031 -0.00006 2.55579 R15 2.19698 0.00008 -0.00016 0.00014 -0.00002 2.19696 R16 2.94758 0.00008 -0.00033 0.00045 0.00011 2.94769 R17 2.92109 0.00005 -0.00016 0.00014 -0.00002 2.92107 R18 2.89740 0.00014 -0.00053 0.00071 0.00018 2.89757 R19 2.89049 0.00001 -0.00025 0.00029 0.00004 2.89054 R20 2.84332 0.00001 -0.00003 0.00008 0.00005 2.84337 R21 2.06825 -0.00008 0.00032 -0.00038 -0.00006 2.06819 R22 2.06558 -0.00000 0.00004 -0.00002 0.00002 2.06560 R23 2.05981 -0.00004 0.00020 -0.00021 -0.00001 2.05980 R24 2.63628 0.00011 -0.00009 0.00026 0.00017 2.63646 R25 2.63842 0.00007 -0.00040 0.00034 -0.00005 2.63837 R26 2.06167 0.00001 -0.00012 0.00009 -0.00003 2.06164 R27 2.06554 -0.00002 0.00013 -0.00014 -0.00001 2.06553 R28 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06556 R29 2.61660 -0.00004 0.00003 -0.00009 -0.00006 2.61654 R30 2.62892 -0.00001 0.00011 -0.00006 0.00005 2.62897 R31 2.04878 -0.00000 0.00005 -0.00004 0.00001 2.04879 R32 2.59442 -0.00001 0.00008 -0.00007 0.00001 2.59443 R33 2.77693 0.00003 -0.00004 0.00012 0.00008 2.77701 R34 2.62010 0.00004 -0.00005 0.00010 0.00006 2.62016 R35 2.04736 0.00002 -0.00006 0.00008 0.00002 2.04737 R36 2.61851 0.00001 -0.00014 0.00008 -0.00007 2.61845 R37 2.04864 0.00002 -0.00009 0.00010 0.00001 2.04865 R38 2.04324 -0.00002 0.00009 -0.00008 0.00001 2.04325 R39 2.04223 0.00001 -0.00010 0.00011 0.00001 2.04223 R40 2.65069 0.00005 -0.00024 0.00025 0.00001 2.65069 R41 2.64971 0.00013 -0.00045 0.00055 0.00010 2.64981 R42 2.04370 -0.00002 0.00002 -0.00003 -0.00001 2.04369 R43 2.61624 -0.00004 0.00002 -0.00011 -0.00009 2.61615 R44 2.05026 -0.00002 0.00014 -0.00011 0.00003 2.05029 R45 2.61797 -0.00006 0.00019 -0.00023 -0.00004 2.61793 R46 2.04886 -0.00003 0.00013 -0.00017 -0.00004 2.04883 R47 2.64990 0.00009 -0.00030 0.00039 0.00008 2.64999 R48 2.04982 0.00000 0.00001 0.00001 0.00003 2.04985 R49 2.64784 0.00004 -0.00024 0.00023 -0.00002 2.64782 R50 2.05005 0.00001 -0.00002 0.00006 0.00004 2.05009 R51 2.69947 -0.00008 0.00035 -0.00037 -0.00002 2.69945 A1 1.56373 0.00000 -0.00007 0.00011 0.00004 1.56377 A2 1.87026 -0.00011 -0.00005 -0.00055 -0.00060 1.86966 A3 2.09722 -0.00002 0.00035 -0.00025 0.00010 2.09732 A4 1.91077 0.00007 -0.00036 0.00049 0.00013 1.91090 A5 2.27427 -0.00005 0.00007 -0.00023 -0.00016 2.27411 A6 1.95565 -0.00002 0.00016 -0.00012 0.00004 1.95569 A7 1.79372 -0.00013 0.00026 -0.00044 -0.00018 1.79354 A8 1.79174 -0.00013 0.00015 -0.00018 -0.00003 1.79171 A9 1.87428 -0.00004 -0.00004 -0.00026 -0.00029 1.87399 A10 1.90506 -0.00004 -0.00002 -0.00051 -0.00053 1.90453 A11 1.93147 0.00001 0.00017 -0.00004 0.00013 1.93160 A12 1.91941 0.00005 0.00070 -0.00027 0.00043 1.91984 A13 1.90830 0.00001 -0.00064 0.00079 0.00015 1.90846 A14 1.92468 0.00001 -0.00016 0.00027 0.00011 1.92479 A15 1.94159 -0.00003 -0.00068 0.00054 -0.00014 1.94145 A16 1.96937 0.00002 0.00011 -0.00009 0.00002 1.96940 A17 1.85544 0.00000 0.00040 -0.00030 0.00010 1.85554 A18 1.92018 -0.00000 0.00018 -0.00004 0.00014 1.92032 A19 1.90067 0.00001 0.00002 0.00000 0.00002 1.90069 A20 1.87308 -0.00000 0.00001 -0.00015 -0.00014 1.87294 A21 1.94418 -0.00002 0.00025 -0.00040 -0.00015 1.94403 A22 1.89318 -0.00000 0.00031 -0.00022 0.00010 1.89328 A23 1.87803 -0.00001 -0.00017 0.00001 -0.00015 1.87787 A24 1.89567 0.00002 -0.00033 0.00040 0.00006 1.89573 A25 1.94595 0.00002 -0.00021 0.00027 0.00006 1.94601 A26 1.90590 -0.00001 0.00016 -0.00008 0.00008 1.90598 A27 2.14680 0.00011 -0.00043 0.00038 -0.00005 2.14675 A28 2.10638 -0.00006 0.00017 -0.00013 0.00004 2.10642 A29 2.03000 -0.00005 0.00026 -0.00025 0.00001 2.03001 A30 1.92456 0.00004 -0.00060 0.00061 0.00001 1.92457 A31 1.93086 -0.00002 -0.00009 0.00000 -0.00009 1.93077 A32 1.92023 -0.00002 0.00023 -0.00021 0.00002 1.92025 A33 1.89968 -0.00001 0.00010 -0.00010 0.00000 1.89969 A34 1.89649 -0.00000 0.00016 -0.00011 0.00005 1.89653 A35 1.89128 0.00001 0.00022 -0.00020 0.00002 1.89130 A36 1.98258 0.00000 0.00008 -0.00009 -0.00001 1.98257 A37 2.10942 0.00003 0.00013 -0.00002 0.00010 2.10952 A38 2.19088 -0.00003 -0.00018 0.00009 -0.00009 2.19080 A39 2.08225 0.00007 -0.00018 0.00028 0.00010 2.08235 A40 2.04302 -0.00008 0.00038 -0.00042 -0.00004 2.04298 A41 2.15791 0.00001 -0.00019 0.00013 -0.00006 2.15785 A42 2.13385 0.00003 -0.00015 0.00017 0.00002 2.13387 A43 2.05618 0.00000 -0.00017 0.00018 0.00000 2.05618 A44 2.09312 -0.00003 0.00032 -0.00034 -0.00002 2.09310 A45 2.00089 -0.00000 -0.00007 0.00006 -0.00001 2.00088 A46 2.07688 0.00007 -0.00042 0.00050 0.00008 2.07696 A47 2.20541 -0.00006 0.00049 -0.00056 -0.00007 2.20534 A48 2.04864 0.00000 0.00007 -0.00005 0.00003 2.04867 A49 2.11053 0.00000 0.00002 0.00002 0.00004 2.11057 A50 2.12401 -0.00001 -0.00010 0.00003 -0.00007 2.12394 A51 2.06664 -0.00001 0.00008 -0.00011 -0.00002 2.06661 A52 2.12157 0.00000 0.00001 0.00000 0.00001 2.12158 A53 2.09498 0.00000 -0.00009 0.00011 0.00001 2.09499 A54 1.92683 0.00003 0.00017 -0.00024 -0.00006 1.92676 A55 2.14411 -0.00002 0.00021 -0.00006 0.00014 2.14425 A56 2.21222 -0.00001 -0.00037 0.00029 -0.00008 2.21214 A57 1.92191 0.00002 -0.00010 0.00004 -0.00006 1.92184 A58 2.10741 -0.00001 0.00012 -0.00006 0.00005 2.10746 A59 2.25385 -0.00001 -0.00002 0.00003 0.00001 2.25386 A60 2.06897 -0.00000 -0.00007 0.00002 -0.00006 2.06892 A61 2.08489 -0.00001 0.00015 -0.00012 0.00003 2.08492 A62 2.12932 0.00001 -0.00008 0.00010 0.00003 2.12935 A63 2.12504 -0.00007 0.00057 -0.00063 -0.00006 2.12498 A64 2.08511 0.00005 -0.00039 0.00044 0.00005 2.08516 A65 2.07303 0.00002 -0.00018 0.00019 0.00001 2.07304 A66 2.00169 0.00016 -0.00022 0.00036 0.00014 2.00182 A67 2.12322 -0.00010 0.00023 -0.00035 -0.00013 2.12310 A68 2.15827 -0.00007 -0.00000 -0.00001 -0.00001 2.15826 A69 2.10940 -0.00002 0.00012 -0.00014 -0.00003 2.10937 A70 2.10091 0.00002 -0.00013 0.00019 0.00006 2.10098 A71 2.07285 -0.00000 0.00001 -0.00005 -0.00003 2.07281 A72 2.10989 0.00001 -0.00010 0.00009 -0.00001 2.10988 A73 2.07347 0.00002 -0.00032 0.00033 0.00001 2.07348 A74 2.09982 -0.00003 0.00042 -0.00042 -0.00000 2.09982 A75 2.09099 -0.00003 0.00030 -0.00027 0.00003 2.09102 A76 2.09922 -0.00001 0.00024 -0.00026 -0.00003 2.09919 A77 2.09297 0.00004 -0.00053 0.00053 -0.00000 2.09296 A78 2.09042 -0.00005 0.00047 -0.00048 -0.00000 2.09041 A79 2.10024 0.00001 -0.00001 -0.00002 -0.00002 2.10021 A80 2.09253 0.00004 -0.00047 0.00050 0.00003 2.09256 A81 2.09263 0.00007 -0.00061 0.00060 -0.00001 2.09263 A82 2.09460 -0.00000 0.00025 -0.00017 0.00008 2.09468 A83 2.09595 -0.00006 0.00035 -0.00043 -0.00007 2.09588 A84 3.14301 -0.00014 0.00053 -0.00595 -0.00542 3.13759 A85 3.14148 -0.00001 0.00009 -0.00058 -0.00049 3.14099 D1 0.00658 0.00000 -0.00005 0.00011 0.00006 0.00664 D2 3.12305 0.00000 0.00106 -0.00071 0.00035 3.12340 D3 -0.00427 -0.00001 0.00028 -0.00046 -0.00019 -0.00445 D4 3.13176 0.00000 0.00030 0.00011 0.00041 3.13217 D5 -2.80585 -0.00001 -0.00353 0.00077 -0.00276 -2.80861 D6 -0.72561 -0.00000 -0.00272 0.00001 -0.00271 -0.72833 D7 1.39563 -0.00000 -0.00283 -0.00001 -0.00284 1.39279 D8 3.10127 -0.00001 0.00060 0.00035 0.00096 3.10223 D9 0.00136 -0.00003 -0.00066 0.00005 -0.00061 0.00075 D10 -0.99056 0.00001 0.00268 0.00053 0.00321 -0.98735 D11 1.09496 0.00002 0.00262 0.00064 0.00326 1.09822 D12 -3.12843 0.00000 0.00289 0.00044 0.00333 -3.12510 D13 2.09949 0.00004 0.00424 0.00093 0.00516 2.10465 D14 -2.09818 0.00005 0.00417 0.00104 0.00521 -2.09296 D15 -0.03837 0.00003 0.00445 0.00083 0.00528 -0.03309 D16 -0.00657 0.00002 0.00077 -0.00033 0.00043 -0.00614 D17 -3.13969 0.00001 -0.00005 0.00022 0.00017 -3.13952 D18 -3.10090 -0.00000 -0.00067 -0.00068 -0.00136 -3.10226 D19 0.04917 -0.00002 -0.00149 -0.00013 -0.00162 0.04754 D20 -0.00689 0.00001 -0.00019 0.00027 0.00008 -0.00682 D21 -3.12199 0.00001 -0.00137 0.00115 -0.00022 -3.12221 D22 0.00355 -0.00001 0.00042 -0.00065 -0.00023 0.00332 D23 -3.13382 -0.00001 -0.00011 -0.00025 -0.00036 -3.13418 D24 0.00429 0.00003 0.00036 0.00025 0.00062 0.00491 D25 3.14111 0.00001 0.00008 0.00021 0.00028 3.14139 D26 0.00852 -0.00000 -0.00050 0.00045 -0.00005 0.00847 D27 3.14123 0.00001 0.00036 -0.00013 0.00023 3.14146 D28 -0.00809 -0.00002 0.00008 -0.00045 -0.00037 -0.00846 D29 3.13839 0.00000 0.00037 -0.00040 -0.00003 3.13836 D30 -0.92032 -0.00003 -0.00119 -0.00045 -0.00165 -0.92197 D31 1.24757 -0.00003 -0.00140 -0.00016 -0.00156 1.24601 D32 -2.98707 -0.00002 -0.00108 -0.00057 -0.00165 -2.98873 D33 -2.99133 0.00002 -0.00154 0.00046 -0.00108 -2.99240 D34 -0.82344 0.00001 -0.00174 0.00076 -0.00098 -0.82442 D35 1.22510 0.00002 -0.00142 0.00034 -0.00108 1.22402 D36 1.17617 -0.00003 -0.00137 -0.00021 -0.00158 1.17459 D37 -2.93912 -0.00004 -0.00158 0.00009 -0.00149 -2.94061 D38 -0.89058 -0.00003 -0.00126 -0.00032 -0.00159 -0.89216 D39 1.16622 0.00003 0.00053 0.00025 0.00078 1.16700 D40 -0.91782 0.00003 0.00020 0.00050 0.00071 -0.91711 D41 -3.01869 0.00001 0.00035 0.00018 0.00052 -3.01817 D42 -3.06498 -0.00002 0.00088 -0.00052 0.00035 -3.06462 D43 1.13417 -0.00002 0.00055 -0.00027 0.00028 1.13445 D44 -0.96670 -0.00004 0.00070 -0.00060 0.00010 -0.96660 D45 -0.95913 0.00003 0.00043 0.00046 0.00089 -0.95824 D46 -3.04318 0.00003 0.00011 0.00071 0.00082 -3.04236 D47 1.13914 0.00001 0.00025 0.00038 0.00064 1.13978 D48 -3.09474 0.00000 -0.00051 0.00079 0.00029 -3.09446 D49 0.05141 -0.00000 0.00043 -0.00036 0.00007 0.05148 D50 1.12738 0.00004 -0.00017 0.00065 0.00048 1.12786 D51 -2.00965 0.00004 0.00076 -0.00050 0.00026 -2.00939 D52 -0.98510 -0.00003 -0.00053 0.00031 -0.00022 -0.98532 D53 2.16105 -0.00003 0.00041 -0.00084 -0.00043 2.16061 D54 1.12539 0.00001 0.00017 0.00046 0.00063 1.12603 D55 -0.97703 0.00000 0.00050 0.00019 0.00068 -0.97635 D56 -3.06617 0.00002 0.00014 0.00057 0.00071 -3.06547 D57 -1.07007 -0.00000 0.00039 0.00021 0.00060 -1.06947 D58 3.11069 -0.00001 0.00072 -0.00006 0.00065 3.11135 D59 1.02155 0.00001 0.00035 0.00032 0.00068 1.02223 D60 -3.11846 -0.00000 0.00027 0.00041 0.00068 -3.11778 D61 1.06230 -0.00000 0.00060 0.00014 0.00073 1.06303 D62 -1.02684 0.00001 0.00023 0.00052 0.00075 -1.02609 D63 1.92609 0.00001 -0.00184 -0.00007 -0.00191 1.92417 D64 -1.24379 0.00001 -0.00059 -0.00100 -0.00159 -1.24539 D65 -2.17750 -0.00001 -0.00252 0.00054 -0.00198 -2.17948 D66 0.93581 -0.00001 -0.00126 -0.00039 -0.00166 0.93415 D67 -0.11203 -0.00000 -0.00240 0.00044 -0.00196 -0.11399 D68 3.00127 -0.00000 -0.00114 -0.00049 -0.00164 2.99964 D69 -0.00099 -0.00000 -0.00023 -0.00006 -0.00029 -0.00128 D70 3.14136 -0.00001 0.00026 -0.00056 -0.00029 3.14107 D71 3.13623 0.00000 -0.00113 0.00104 -0.00009 3.13614 D72 -0.00460 0.00000 -0.00063 0.00055 -0.00009 -0.00469 D73 3.14103 0.00001 -0.00033 0.00054 0.00021 3.14124 D74 0.00782 0.00000 -0.00026 0.00049 0.00023 0.00805 D75 0.00370 0.00000 0.00055 -0.00053 0.00001 0.00372 D76 -3.12951 -0.00000 0.00062 -0.00059 0.00003 -3.12948 D77 -3.13871 -0.00001 0.00074 -0.00067 0.00006 -3.13865 D78 0.00294 -0.00000 0.00051 -0.00051 0.00000 0.00294 D79 0.00214 -0.00000 0.00025 -0.00019 0.00006 0.00220 D80 -3.13940 0.00000 0.00003 -0.00002 0.00000 -3.13940 D81 -0.00047 -0.00000 -0.00010 0.00018 0.00008 -0.00039 D82 -3.14089 0.00000 -0.00026 0.00026 0.00000 -3.14088 D83 3.13257 0.00000 -0.00017 0.00023 0.00006 3.13263 D84 -0.00784 0.00000 -0.00033 0.00032 -0.00001 -0.00786 D85 0.00145 0.00001 -0.00045 0.00072 0.00027 0.00172 D86 -3.13398 -0.00000 -0.00048 0.00009 -0.00039 -3.13437 D87 3.13846 0.00001 0.00013 0.00029 0.00041 3.13887 D88 0.00303 -0.00001 0.00010 -0.00035 -0.00025 0.00278 D89 -3.03629 -0.00003 -0.00262 -0.00112 -0.00374 -3.04003 D90 0.10578 -0.00003 -0.00251 -0.00115 -0.00366 0.10212 D91 0.11006 -0.00002 -0.00322 -0.00066 -0.00388 0.10618 D92 -3.03105 -0.00002 -0.00311 -0.00069 -0.00380 -3.03485 D93 -3.14144 -0.00000 0.00010 -0.00008 0.00002 -3.14142 D94 0.00144 0.00000 0.00024 -0.00021 0.00004 0.00147 D95 0.00010 -0.00000 0.00033 -0.00025 0.00008 0.00018 D96 -3.14021 -0.00000 0.00047 -0.00037 0.00010 -3.14011 D97 3.14066 0.00000 -0.00017 0.00008 -0.00009 3.14057 D98 -0.00223 0.00000 -0.00032 0.00021 -0.00010 -0.00234 D99 -0.00209 0.00000 -0.00001 -0.00000 -0.00001 -0.00211 D100 3.13820 -0.00000 -0.00016 0.00013 -0.00003 3.13817 D101 -3.13612 -0.00000 0.00002 -0.00015 -0.00013 -3.13626 D102 0.01332 -0.00001 -0.00000 -0.00036 -0.00036 0.01297 D103 0.00500 -0.00000 -0.00009 -0.00012 -0.00021 0.00478 D104 -3.12874 -0.00001 -0.00011 -0.00033 -0.00044 -3.12918 D105 3.13722 0.00000 -0.00010 0.00018 0.00009 3.13731 D106 -0.00236 0.00000 -0.00009 0.00014 0.00004 -0.00232 D107 -0.00391 0.00000 0.00001 0.00015 0.00016 -0.00374 D108 3.13969 0.00000 0.00001 0.00011 0.00012 3.13982 D109 -0.00270 0.00000 0.00012 0.00001 0.00013 -0.00257 D110 -3.14043 -0.00000 0.00003 -0.00005 -0.00002 -3.14045 D111 3.13117 0.00001 0.00014 0.00021 0.00035 3.13152 D112 -0.00657 0.00000 0.00005 0.00015 0.00021 -0.00636 D113 0.00053 -0.00000 0.00005 -0.00008 -0.00003 0.00050 D114 -3.13968 -0.00000 -0.00002 -0.00003 -0.00006 -3.13974 D115 3.14009 0.00000 0.00004 -0.00003 0.00001 3.14010 D116 -0.00013 0.00000 -0.00003 0.00001 -0.00001 -0.00014 D117 -0.00076 0.00000 -0.00006 0.00007 0.00001 -0.00076 D118 -3.14078 -0.00000 -0.00009 0.00001 -0.00008 -3.14086 D119 3.13698 0.00000 0.00003 0.00013 0.00015 3.13714 D120 -0.00304 0.00000 0.00000 0.00006 0.00007 -0.00297 D121 0.00184 -0.00000 -0.00002 -0.00004 -0.00006 0.00178 D122 -3.14133 0.00000 0.00000 0.00003 0.00003 -3.14130 D123 -3.14112 -0.00000 0.00005 -0.00008 -0.00003 -3.14115 D124 -0.00110 0.00000 0.00007 -0.00002 0.00005 -0.00105 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.022977 0.000006 NO RMS Displacement 0.004131 0.000004 NO Predicted change in Energy=-1.364331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750681 -1.697348 2.572638 2 9 0 -3.563396 -1.116479 1.738215 3 9 0 -6.999211 -1.097187 -1.432797 4 8 0 -0.862177 0.279331 -1.255326 5 7 0 -2.127428 2.035618 0.721390 6 7 0 1.549100 -1.023600 0.235624 7 7 0 -1.822504 2.733656 -0.392722 8 7 0 -3.508417 3.732430 0.718162 9 7 0 8.647720 0.943001 -1.669917 10 6 0 -1.552672 -0.212394 -0.135633 11 6 0 -0.885432 -1.563770 0.266501 12 6 0 -1.428289 0.803839 1.022461 13 6 0 -3.028472 -0.455271 -0.473458 14 6 0 -0.804050 -2.518037 -0.926162 15 6 0 0.478387 -1.383141 0.875871 16 6 0 -3.961545 -0.891566 0.467537 17 6 0 -3.506216 -0.248910 -1.769009 18 6 0 2.649912 -0.968244 1.059797 19 6 0 -5.296902 -1.114451 0.177191 20 6 0 -4.838000 -0.459424 -2.111711 21 6 0 -3.134591 2.641196 1.367003 22 6 0 2.402583 -1.301711 2.368431 23 6 0 -5.712270 -0.889073 -1.126316 24 6 0 3.945025 -0.567381 0.492773 25 6 0 -2.680636 3.739494 -0.351367 26 6 0 5.125786 -0.606527 1.248949 27 6 0 4.010231 -0.132399 -0.838678 28 6 0 6.335100 -0.218612 0.697886 29 6 0 5.214727 0.257095 -1.401416 30 6 0 6.386399 0.217045 -0.634050 31 6 0 7.631960 0.617490 -1.207452 32 1 0 -1.528278 -2.008017 1.032785 33 1 0 -0.370318 1.033841 1.172782 34 1 0 -1.844034 0.406917 1.948587 35 1 0 -0.147965 -2.107140 -1.694890 36 1 0 -1.795077 -2.680360 -1.357704 37 1 0 -0.405450 -3.484127 -0.605949 38 1 0 -1.059854 1.233540 -1.318810 39 1 0 -2.799186 0.079260 -2.522564 40 1 0 -5.984581 -1.451698 0.943461 41 1 0 -5.196587 -0.296196 -3.121684 42 1 0 -3.550240 2.263682 2.291014 43 1 0 3.085367 -1.331105 3.205605 44 1 0 -2.700032 4.500710 -1.119324 45 1 0 5.107131 -0.949667 2.278056 46 1 0 3.098092 -0.103568 -1.424035 47 1 0 7.242657 -0.253680 1.290976 48 1 0 5.254549 0.593751 -2.431949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432261 0.000000 3 F 8.744400 4.675523 0.000000 4 O 4.600205 4.266868 6.292018 0.000000 5 N 5.064156 3.609938 6.179746 2.931350 0.000000 6 N 2.559891 5.329543 8.709918 3.120067 4.807458 7 N 5.920172 4.732350 6.523451 2.773090 1.349622 8 N 7.145732 4.955346 6.335414 4.777148 2.187763 9 N 9.345262 12.843994 15.781161 9.542037 11.091257 10 C 3.852954 2.893387 5.668358 1.404383 2.473539 11 C 2.830720 3.088285 6.362673 2.390297 3.834720 12 C 3.661543 2.959494 6.377881 2.404976 1.448005 13 C 5.010335 2.369565 4.135113 2.417394 2.905868 14 C 3.915650 4.083780 6.376168 2.817267 5.020113 15 C 1.746966 4.141348 7.831104 3.017105 4.301401 16 C 5.223583 1.350456 3.589006 3.734347 3.463645 17 C 6.250524 3.613387 3.610212 2.744786 3.649960 18 C 2.535223 6.251994 9.966706 4.387597 5.653379 19 C 6.530789 2.332776 2.343121 4.864311 4.501628 20 C 7.396550 4.108317 2.353401 4.133561 4.647461 21 C 5.947425 3.800236 6.062151 4.197486 1.340865 22 C 1.710850 6.002032 10.143219 5.127374 5.862723 23 C 7.490347 3.588162 1.339201 4.990513 4.981860 24 C 3.975739 7.630795 11.124964 5.184782 6.610791 25 C 7.062790 5.359673 6.573665 4.012065 2.088070 26 C 4.699317 8.717873 12.427713 6.550712 7.737465 27 C 4.970997 8.060311 11.067593 4.907491 6.693652 28 C 6.073474 9.993431 13.532020 7.474207 8.757653 29 C 6.288136 9.423345 12.288830 6.078700 7.847082 30 C 6.760847 10.315248 13.473669 7.275418 8.810771 31 C 8.185326 11.705537 14.733027 8.501000 10.048740 32 H 2.767908 2.331132 6.069581 3.303196 4.099626 33 H 3.267358 3.890930 7.434551 2.589772 2.072378 34 H 3.398517 2.306772 6.346018 3.353414 2.058882 35 H 4.380330 4.942954 6.930243 2.529537 5.188365 36 H 4.784850 3.893249 5.440136 3.104924 5.164643 37 H 3.825262 4.590587 7.061080 3.846284 5.932506 38 H 5.197260 4.597360 6.381320 0.976536 2.438331 39 H 6.459023 4.490885 4.495756 2.323344 3.847315 40 H 6.933853 2.570241 2.608018 5.836964 5.204643 41 H 8.352157 5.192186 2.596802 4.754118 5.443005 42 H 5.853802 3.425091 6.087496 4.872358 2.130757 43 H 2.446536 6.812147 11.102622 6.170617 6.684264 44 H 7.997120 6.361112 7.065244 4.606111 3.129342 45 H 4.429950 8.688917 12.663163 7.044704 7.979598 46 H 4.901414 7.443200 10.146077 3.982311 6.040283 47 H 6.772930 10.849665 14.524505 8.512114 9.662495 48 H 7.111951 9.903096 12.410166 6.236797 8.155741 6 7 8 9 10 6 N 0.000000 7 N 5.087191 0.000000 8 N 6.959249 2.252535 0.000000 9 N 7.608482 10.698750 12.698641 0.000000 10 C 3.227519 2.969532 4.485035 10.379641 0.000000 11 C 2.493929 4.447533 5.927375 10.045625 1.559852 12 C 3.580991 2.425354 3.605020 10.430447 1.545763 13 C 4.666901 3.410298 4.380313 11.820327 1.533330 14 C 3.020001 5.376066 7.006121 10.092963 2.549776 15 C 1.298311 4.883794 6.487568 8.867354 2.553231 16 C 5.517104 4.296252 4.652900 12.920058 2.574444 17 C 5.493170 3.691172 4.694368 12.212642 2.546681 18 C 1.376268 5.984679 7.754874 6.861333 4.434194 19 C 6.846855 5.215762 5.194572 14.216096 3.864043 20 C 6.828128 4.716345 5.229495 13.565641 3.841782 21 C 6.053736 2.196987 1.323454 12.285341 3.592125 22 C 2.314010 6.462161 7.937625 7.768444 4.806349 23 C 7.389213 5.365874 5.442183 14.486590 4.329157 24 C 2.452492 6.704129 8.607727 5.392014 5.544870 25 C 6.397053 1.322804 1.352466 11.742682 4.115369 26 C 3.740783 7.882299 9.677693 4.829579 6.831852 27 C 2.829404 6.514135 8.595971 4.832571 5.607723 28 C 4.875190 8.743673 10.606883 3.507713 7.931692 29 C 4.213894 7.528177 9.626204 3.511125 6.900747 30 C 5.069022 8.589392 10.587435 2.591063 7.966284 31 C 6.463500 9.722594 11.726843 1.162583 9.284125 32 H 3.327882 4.960051 6.080515 10.934534 2.142442 33 H 2.965720 2.729289 4.163740 9.455908 2.159401 34 H 4.061278 3.300895 3.917034 11.111159 2.193721 35 H 2.789440 5.285171 7.156538 9.309568 2.827463 36 H 4.057964 5.499411 6.954756 11.057949 2.764611 37 H 3.253107 6.380779 7.966201 10.133675 3.498793 38 H 3.783859 1.920839 4.048353 9.718265 1.932228 39 H 5.266071 3.540616 4.934670 11.511069 2.708560 40 H 7.578961 6.051897 5.749550 15.055515 4.726747 41 H 7.570002 5.292606 5.815854 13.975266 4.711861 42 H 6.405788 3.226203 2.152402 12.892765 4.001231 43 H 3.357895 7.318295 8.677831 7.738349 5.824671 44 H 7.099931 2.102495 2.149441 11.905121 4.949489 45 H 4.103239 8.289738 9.928895 5.630671 7.121968 46 H 2.449551 5.772843 7.934094 5.652799 4.827155 47 H 5.841501 9.692067 11.480539 3.489001 8.910372 48 H 4.843772 7.669571 9.826702 3.495179 7.229191 11 12 13 14 15 11 C 0.000000 12 C 2.543962 0.000000 13 C 2.523674 2.526602 0.000000 14 C 1.529606 3.901495 3.067246 0.000000 15 C 1.504646 2.905131 3.870361 2.485952 0.000000 16 C 3.155115 3.098342 1.395153 3.815440 4.485687 17 C 3.569407 3.635707 1.396165 3.627813 4.915174 18 C 3.671870 4.446729 5.904072 4.275014 2.218443 19 C 4.435193 4.400055 2.450232 4.834580 5.823600 20 C 4.743235 4.800521 2.440959 4.681471 6.167891 21 C 4.894033 2.531019 3.603702 6.108004 5.430480 22 C 3.911243 4.573900 6.187823 4.755658 2.436575 23 C 5.068878 5.082881 2.795922 5.175346 6.525112 24 C 4.937338 5.570756 7.041011 5.326551 3.581872 25 C 5.632861 3.474744 4.210932 6.558099 6.142225 26 C 6.165732 6.707931 8.335556 6.599085 4.726587 27 C 5.218980 5.823907 7.055563 5.373660 4.120431 28 C 7.357419 7.837153 9.439520 7.674135 5.974018 29 C 6.580990 7.092516 8.325797 6.644765 5.505390 30 C 7.540677 8.009851 9.440211 7.698607 6.304368 31 C 8.914954 9.332490 10.739384 9.004272 7.714685 32 H 1.094439 2.813652 2.632560 2.149907 2.107557 33 H 2.798976 1.093069 3.463140 4.148436 2.578809 34 H 2.762596 1.090000 2.830648 4.230970 3.122285 35 H 2.164755 4.182945 3.538063 1.090975 2.743229 36 H 2.170777 4.235488 2.693358 1.093029 3.440970 37 H 2.163174 4.699422 4.008961 1.093045 2.718658 38 H 3.220028 2.408722 2.728032 3.780733 3.745642 39 H 3.760437 3.869312 2.130054 3.643490 4.942718 40 H 5.145110 5.084632 3.426238 5.609855 6.463685 41 H 5.627842 5.708247 3.426241 5.389924 7.026182 42 H 5.084215 2.871070 3.912448 6.384091 5.615317 43 H 4.945675 5.449514 7.188993 5.797229 3.496671 44 H 6.480062 4.457738 5.008669 7.272886 6.978743 45 H 6.350927 6.882079 8.602516 6.904263 4.855851 46 H 4.567117 5.224639 6.209837 4.615652 3.713452 47 H 8.296488 8.739323 10.423529 8.648266 6.870469 48 H 7.045275 7.525784 8.575814 6.975475 6.136896 16 17 18 19 20 16 C 0.000000 17 C 2.371175 0.000000 18 C 6.638375 6.813039 0.000000 19 C 1.384614 2.782699 7.997014 0.000000 20 C 2.758159 1.391191 8.147773 2.424609 0.000000 21 C 3.738088 4.280816 6.825168 4.494010 4.961542 22 C 6.654604 7.289767 1.372915 8.007414 8.556119 23 C 2.367575 2.385275 8.643578 1.386527 1.385623 24 C 7.913254 7.793463 1.469532 9.263482 9.161688 25 C 4.874223 4.312616 7.250443 5.539405 5.038248 26 C 9.125319 9.151361 2.509296 10.489951 10.516307 27 C 8.113677 7.574699 2.480587 9.413774 8.945320 28 C 10.321183 10.145836 3.778033 11.678062 11.523454 29 C 9.434849 8.743341 3.759960 10.717625 10.103229 30 C 10.465298 9.968403 4.270288 11.786879 11.341438 31 C 11.810682 11.185927 5.698752 13.117635 12.548998 32 H 2.736194 3.854445 4.305709 3.966488 4.820815 33 H 4.135393 4.487030 3.625314 5.466039 5.742640 34 H 2.891959 4.124740 4.782945 4.168297 5.118633 35 H 4.549407 3.838797 4.088216 5.567915 4.988501 36 H 3.350354 3.001519 5.341684 4.131677 3.841935 37 H 4.529852 4.629696 4.294137 5.491355 5.573477 38 H 4.015835 2.895691 4.926255 5.069878 4.215354 39 H 3.351758 1.084173 6.604790 3.866808 2.148428 40 H 2.152423 3.866069 8.648800 1.083424 3.410767 41 H 3.842174 2.165484 8.916501 3.400321 1.084100 42 H 3.667401 4.774813 7.099516 4.350960 5.334569 43 H 7.572924 8.328679 2.219410 8.915193 9.581932 44 H 5.760746 4.861164 7.954868 6.320975 5.491692 45 H 9.247823 9.542512 2.742703 10.615304 10.881912 46 H 7.351017 6.614908 2.667949 8.605912 7.973775 47 H 11.252515 11.175947 4.653746 12.618320 12.552406 48 H 9.774947 8.826130 4.627770 11.002668 10.152403 21 22 23 24 25 21 C 0.000000 22 C 6.870930 0.000000 23 C 5.032283 8.845019 0.000000 24 C 7.821778 2.537018 9.797361 0.000000 25 C 2.089289 7.658340 5.587037 7.947397 0.000000 26 C 8.876682 3.025285 11.098881 1.402687 9.076846 27 C 7.975359 3.773244 9.756142 1.402221 7.745756 28 C 9.914700 4.407778 12.203128 2.424081 9.902072 29 C 9.113682 4.954773 10.990389 2.424841 8.692897 30 C 10.026464 5.214623 12.159095 2.800956 9.731324 31 C 11.253525 6.619415 13.429251 4.229441 10.808766 32 H 4.930226 4.211233 4.839374 5.685428 6.023096 33 H 3.203517 3.817507 6.125349 4.652796 3.870550 34 H 2.644954 4.596677 5.108607 6.048294 4.134702 35 H 6.390761 4.864626 5.724373 4.889714 6.511728 36 H 6.126768 5.779715 4.313542 6.390440 6.558312 37 H 6.990017 4.636261 5.930213 5.351750 7.577729 38 H 3.674183 5.657890 5.117374 5.619071 3.137305 39 H 4.669555 7.272367 3.372422 7.415847 4.257401 40 H 5.005358 8.508675 2.162100 9.979089 6.288172 41 H 5.747035 9.428670 2.144511 9.833967 5.503767 42 H 1.081239 6.939318 5.127610 8.211431 3.149033 43 H 7.605756 1.080702 9.816279 2.946480 8.462258 44 H 3.135037 8.477571 6.174415 8.511239 1.081473 45 H 9.036055 2.728860 11.342524 2.164224 9.463160 46 H 7.360024 4.037583 8.850318 2.146292 7.022352 47 H 10.773735 5.068096 13.193830 3.407332 10.821944 48 H 9.434074 5.896621 11.143364 3.408383 8.785879 26 27 28 29 30 26 C 0.000000 27 C 2.414011 0.000000 28 C 1.384409 2.788096 0.000000 29 C 2.788940 1.385348 2.426644 0.000000 30 C 2.411038 2.410427 1.402313 1.401167 0.000000 31 C 3.716589 3.716887 2.451781 2.451637 1.428485 32 H 6.803489 6.139658 8.071359 7.518257 8.388763 33 H 5.736181 4.959365 6.837894 6.198593 7.041663 34 H 7.077778 6.506314 8.297817 7.814798 8.628214 35 H 6.223382 4.682232 7.163941 5.868066 7.016062 36 H 7.680740 6.361061 8.739876 7.600520 8.709488 37 H 6.505059 5.548556 7.602538 6.798227 7.734899 38 H 6.945601 5.272768 7.801356 6.350641 7.546445 39 H 8.803397 7.017723 9.689954 8.093912 9.378723 40 H 11.146653 10.237814 12.383672 11.569050 12.582304 41 H 11.213836 9.487067 12.148042 10.566972 11.858216 42 H 9.197686 8.526248 10.315997 9.720344 10.558481 43 H 2.918360 4.318391 4.252888 5.318007 5.294953 44 H 9.640333 8.159172 10.354123 8.985057 10.057261 45 H 1.084967 3.403696 2.130560 3.873805 3.387935 46 H 3.392544 1.084192 3.872210 2.147262 3.397033 47 H 2.146488 3.872817 1.084733 3.409159 2.158815 48 H 3.873791 2.148053 3.409309 1.084860 2.157645 31 32 33 34 35 31 C 0.000000 32 H 9.788867 0.000000 33 H 8.359146 3.257816 0.000000 34 H 9.989964 2.601980 1.779535 0.000000 35 H 8.257630 3.058644 4.258960 4.740471 0.000000 36 H 9.988364 2.497532 4.714720 4.523852 1.776303 37 H 9.043507 2.474893 4.855630 4.871899 1.774312 38 H 8.714330 4.032011 2.592946 3.460366 3.483264 39 H 10.527489 4.314214 4.523959 4.583761 3.534737 40 H 13.939805 4.491782 6.144138 4.648533 6.438679 41 H 13.002720 5.800555 6.595779 6.118957 5.550121 42 H 11.831771 4.890694 3.588155 2.544793 6.824001 43 H 6.628998 5.144421 4.654793 5.375854 5.922121 44 H 11.037990 6.954719 4.764504 5.186902 7.106899 45 H 4.580340 6.833699 5.929450 7.089962 6.688802 46 H 4.595954 5.573705 4.479623 6.004979 3.824206 47 H 2.674441 8.948389 7.721986 9.134374 8.183643 48 H 2.674329 8.048623 6.695289 8.343494 6.084837 36 37 38 39 40 36 H 0.000000 37 H 1.772637 0.000000 38 H 3.982547 4.815890 0.000000 39 H 3.159214 4.701182 2.409702 0.000000 40 H 4.935272 6.136623 6.048249 4.950141 0.000000 41 H 4.512885 6.280671 4.764767 2.499488 4.299015 42 H 6.390406 7.163757 4.504891 5.339131 4.641763 43 H 6.816378 5.599039 6.650609 8.332407 9.348571 44 H 7.241791 8.323838 3.661199 4.639843 7.104541 45 H 7.990902 6.717850 7.465624 9.306690 11.182989 46 H 5.530584 4.936825 4.368918 6.001506 9.482480 47 H 9.725478 8.516317 8.829184 10.746746 13.285926 48 H 7.846722 7.211030 6.443609 8.070661 11.911981 41 42 43 44 45 41 H 0.000000 42 H 6.209729 0.000000 43 H 10.473604 7.601990 0.000000 44 H 5.766502 4.166240 9.283637 0.000000 45 H 11.651215 9.234492 2.256850 10.109430 0.000000 46 H 8.468814 7.975323 4.789632 7.410159 4.296230 47 H 13.198794 11.127615 4.702097 11.281438 2.453406 48 H 10.511612 10.130122 6.339751 8.958944 4.958630 46 47 48 46 H 0.000000 47 H 4.956939 0.000000 48 H 2.480414 4.304751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760336 0.0625148 0.0596379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2245305126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000069 -0.000170 -0.000094 Rot= 1.000000 -0.000057 0.000020 0.000022 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3275 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 305. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1448 726. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75043436 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000055044 -0.000005617 0.000078140 2 9 -0.000029765 0.000000614 -0.000007768 3 9 0.000002973 -0.000002912 -0.000008134 4 8 0.000039184 -0.000092540 -0.000006549 5 7 -0.000027030 -0.000024798 -0.000115857 6 7 -0.000026400 0.000036067 -0.000076858 7 7 0.000019077 -0.000010257 0.000024559 8 7 -0.000135959 0.000088945 0.000039013 9 7 0.000022003 0.000053069 -0.000181696 10 6 -0.000001417 0.000065912 -0.000049166 11 6 -0.000005944 -0.000067072 0.000057459 12 6 0.000041068 -0.000011403 0.000072636 13 6 0.000007761 -0.000029178 0.000065970 14 6 0.000003308 0.000012764 0.000002075 15 6 -0.000026821 0.000000875 -0.000048349 16 6 -0.000022214 0.000002139 -0.000028481 17 6 -0.000038315 -0.000004572 -0.000042179 18 6 0.000041833 -0.000020771 0.000034733 19 6 0.000032046 -0.000012025 0.000045889 20 6 0.000041188 0.000029095 -0.000022137 21 6 0.000041316 0.000066729 0.000031561 22 6 -0.000041041 -0.000013666 -0.000036222 23 6 -0.000024090 0.000003529 0.000015150 24 6 -0.000039649 0.000002697 0.000011296 25 6 0.000043057 -0.000067949 0.000066469 26 6 0.000014106 -0.000016203 0.000066507 27 6 0.000019973 0.000011342 -0.000073839 28 6 0.000115837 -0.000004048 0.000052932 29 6 -0.000052938 0.000009680 -0.000061470 30 6 -0.000077872 0.000037255 -0.000179854 31 6 -0.000004450 -0.000095535 0.000367584 32 1 0.000021594 0.000031821 -0.000038986 33 1 -0.000008704 0.000000610 0.000026730 34 1 0.000003825 0.000015450 -0.000026284 35 1 0.000006966 -0.000011917 -0.000029531 36 1 0.000016647 0.000006431 0.000007249 37 1 -0.000008587 0.000013526 0.000001069 38 1 -0.000016761 0.000023458 0.000006366 39 1 -0.000017893 0.000000810 -0.000009656 40 1 -0.000008721 -0.000003236 0.000005588 41 1 -0.000004089 0.000003817 -0.000013094 42 1 0.000018319 -0.000015554 -0.000024104 43 1 -0.000003801 -0.000013918 0.000009258 44 1 0.000003148 -0.000014578 0.000012091 45 1 0.000016714 0.000020882 -0.000029089 46 1 0.000025483 0.000008203 0.000000800 47 1 -0.000013529 -0.000007936 0.000009574 48 1 -0.000016474 -0.000000034 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367584 RMS 0.000053172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342850 RMS 0.000034966 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.78D-07 DEPred=-1.36D-06 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 4.2426D-01 5.0156D-02 Trust test= 5.71D-01 RLast= 1.67D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00366 0.00441 0.00676 0.00768 Eigenvalues --- 0.00992 0.01140 0.01274 0.01497 0.01642 Eigenvalues --- 0.01698 0.01705 0.01794 0.01826 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02388 0.02492 0.02508 0.02550 Eigenvalues --- 0.02625 0.02889 0.03858 0.04753 0.04887 Eigenvalues --- 0.05229 0.05438 0.05618 0.05697 0.05835 Eigenvalues --- 0.06471 0.06933 0.07782 0.09339 0.12779 Eigenvalues --- 0.14274 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16014 0.16042 0.16132 0.16165 0.16970 Eigenvalues --- 0.17482 0.18723 0.19454 0.21843 0.22257 Eigenvalues --- 0.22508 0.23076 0.23300 0.23640 0.24110 Eigenvalues --- 0.24195 0.24504 0.24705 0.24933 0.24991 Eigenvalues --- 0.25000 0.25069 0.25158 0.25807 0.25864 Eigenvalues --- 0.27087 0.27713 0.29039 0.29477 0.29953 Eigenvalues --- 0.31309 0.31947 0.33351 0.33616 0.34432 Eigenvalues --- 0.34444 0.34489 0.34619 0.34805 0.35145 Eigenvalues --- 0.35381 0.35397 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35857 0.35982 Eigenvalues --- 0.36503 0.40086 0.41314 0.41720 0.42364 Eigenvalues --- 0.42941 0.43004 0.44952 0.45824 0.46311 Eigenvalues --- 0.46748 0.46852 0.47367 0.47619 0.47750 Eigenvalues --- 0.47944 0.48187 0.48704 0.50345 0.52675 Eigenvalues --- 0.52828 0.53662 0.55746 0.56745 0.60483 Eigenvalues --- 0.62692 0.65470 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.31582841D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78691 0.71668 -0.07897 -0.17152 -0.13885 RFO-DIIS coefs: -0.02178 -0.04054 -0.05194 Iteration 1 RMS(Cart)= 0.00274069 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 0.00006 -0.00038 0.00028 -0.00010 3.30118 R2 3.23304 -0.00005 0.00016 -0.00017 -0.00001 3.23303 R3 2.55199 -0.00002 -0.00004 -0.00002 -0.00005 2.55194 R4 2.53072 -0.00000 0.00005 -0.00002 0.00003 2.53075 R5 2.65390 -0.00001 0.00017 -0.00013 0.00004 2.65394 R6 1.84539 0.00002 0.00008 -0.00001 0.00006 1.84545 R7 2.55042 -0.00008 0.00013 -0.00017 -0.00004 2.55038 R8 2.73633 0.00004 0.00021 -0.00012 0.00009 2.73642 R9 2.53387 0.00005 -0.00015 0.00014 -0.00001 2.53386 R10 2.45345 0.00005 -0.00004 0.00009 0.00005 2.45350 R11 2.60077 0.00006 -0.00022 0.00022 0.00000 2.60077 R12 2.49974 0.00001 0.00003 -0.00003 -0.00000 2.49973 R13 2.50097 0.00001 0.00004 -0.00004 0.00000 2.50097 R14 2.55579 0.00004 -0.00023 0.00021 -0.00002 2.55577 R15 2.19696 0.00011 -0.00010 0.00011 0.00001 2.19697 R16 2.94769 0.00002 -0.00023 0.00025 0.00002 2.94771 R17 2.92107 0.00008 -0.00010 0.00013 0.00004 2.92110 R18 2.89757 0.00006 -0.00045 0.00054 0.00010 2.89767 R19 2.89054 -0.00000 -0.00016 0.00017 0.00001 2.89055 R20 2.84337 -0.00000 0.00003 -0.00000 0.00003 2.84340 R21 2.06819 -0.00005 0.00022 -0.00027 -0.00005 2.06814 R22 2.06560 -0.00000 0.00002 -0.00001 0.00001 2.06561 R23 2.05980 -0.00003 0.00016 -0.00017 -0.00001 2.05979 R24 2.63646 0.00002 -0.00008 0.00017 0.00010 2.63655 R25 2.63837 0.00007 -0.00029 0.00027 -0.00001 2.63835 R26 2.06164 0.00002 -0.00009 0.00009 -0.00000 2.06164 R27 2.06553 -0.00002 0.00010 -0.00012 -0.00002 2.06551 R28 2.06556 -0.00001 0.00005 -0.00006 -0.00001 2.06554 R29 2.61654 -0.00002 0.00004 -0.00007 -0.00003 2.61651 R30 2.62897 -0.00003 0.00011 -0.00008 0.00003 2.62900 R31 2.04879 -0.00000 0.00002 -0.00003 -0.00000 2.04879 R32 2.59443 -0.00000 0.00006 -0.00005 0.00001 2.59445 R33 2.77701 0.00001 -0.00003 0.00008 0.00004 2.77706 R34 2.62016 0.00002 -0.00005 0.00008 0.00003 2.62019 R35 2.04737 0.00001 -0.00004 0.00006 0.00001 2.04739 R36 2.61845 0.00003 -0.00011 0.00008 -0.00003 2.61841 R37 2.04865 0.00001 -0.00007 0.00008 0.00001 2.04866 R38 2.04325 -0.00003 0.00008 -0.00009 -0.00001 2.04324 R39 2.04223 0.00001 -0.00006 0.00006 0.00000 2.04224 R40 2.65069 0.00007 -0.00014 0.00018 0.00004 2.65074 R41 2.64981 0.00007 -0.00031 0.00037 0.00006 2.64988 R42 2.04369 -0.00002 0.00005 -0.00006 -0.00001 2.04368 R43 2.61615 -0.00000 0.00001 -0.00005 -0.00004 2.61611 R44 2.05029 -0.00003 0.00009 -0.00010 -0.00001 2.05028 R45 2.61793 -0.00003 0.00014 -0.00016 -0.00002 2.61791 R46 2.04883 -0.00002 0.00009 -0.00011 -0.00003 2.04880 R47 2.64999 0.00004 -0.00020 0.00025 0.00005 2.65004 R48 2.04985 -0.00000 0.00001 0.00000 0.00001 2.04986 R49 2.64782 0.00006 -0.00016 0.00017 0.00002 2.64784 R50 2.05009 -0.00000 -0.00002 0.00003 0.00002 2.05010 R51 2.69945 -0.00007 0.00023 -0.00027 -0.00004 2.69940 A1 1.56377 -0.00001 0.00005 -0.00002 0.00003 1.56380 A2 1.86966 -0.00002 0.00009 -0.00044 -0.00035 1.86931 A3 2.09732 0.00005 0.00035 -0.00021 0.00014 2.09746 A4 1.91090 -0.00000 -0.00030 0.00034 0.00004 1.91095 A5 2.27411 -0.00004 -0.00001 -0.00012 -0.00013 2.27397 A6 1.95569 -0.00004 0.00009 -0.00011 -0.00002 1.95567 A7 1.79354 -0.00003 0.00046 -0.00054 -0.00008 1.79345 A8 1.79171 -0.00012 0.00041 -0.00049 -0.00008 1.79163 A9 1.87399 -0.00004 0.00013 -0.00035 -0.00022 1.87376 A10 1.90453 0.00005 0.00017 -0.00031 -0.00014 1.90439 A11 1.93160 -0.00001 0.00013 -0.00004 0.00010 1.93170 A12 1.91984 -0.00003 0.00041 -0.00029 0.00013 1.91996 A13 1.90846 0.00003 -0.00049 0.00058 0.00009 1.90854 A14 1.92479 0.00000 -0.00033 0.00038 0.00005 1.92484 A15 1.94145 0.00002 -0.00036 0.00033 -0.00002 1.94143 A16 1.96940 -0.00000 0.00019 -0.00020 -0.00001 1.96938 A17 1.85554 -0.00001 0.00025 -0.00022 0.00003 1.85557 A18 1.92032 -0.00002 0.00020 -0.00013 0.00007 1.92038 A19 1.90069 0.00000 -0.00017 0.00016 -0.00001 1.90068 A20 1.87294 0.00002 -0.00011 0.00006 -0.00005 1.87289 A21 1.94403 0.00009 0.00024 -0.00020 0.00004 1.94407 A22 1.89328 -0.00002 0.00021 -0.00013 0.00008 1.89336 A23 1.87787 -0.00004 -0.00018 0.00001 -0.00017 1.87770 A24 1.89573 -0.00001 -0.00013 0.00022 0.00009 1.89582 A25 1.94601 -0.00002 -0.00019 0.00017 -0.00002 1.94600 A26 1.90598 0.00001 0.00006 -0.00007 -0.00001 1.90597 A27 2.14675 0.00006 -0.00049 0.00045 -0.00005 2.14670 A28 2.10642 -0.00002 0.00027 -0.00022 0.00005 2.10647 A29 2.03001 -0.00003 0.00023 -0.00023 0.00000 2.03001 A30 1.92457 0.00004 -0.00032 0.00042 0.00010 1.92467 A31 1.93077 -0.00001 -0.00004 -0.00002 -0.00006 1.93072 A32 1.92025 -0.00002 0.00014 -0.00017 -0.00003 1.92022 A33 1.89969 -0.00001 0.00004 -0.00005 -0.00002 1.89967 A34 1.89653 -0.00001 0.00008 -0.00007 0.00001 1.89654 A35 1.89130 0.00001 0.00011 -0.00012 -0.00001 1.89129 A36 1.98257 0.00001 0.00001 -0.00000 0.00001 1.98258 A37 2.10952 -0.00000 0.00005 -0.00002 0.00002 2.10955 A38 2.19080 -0.00000 -0.00005 0.00002 -0.00003 2.19076 A39 2.08235 0.00002 -0.00020 0.00025 0.00005 2.08240 A40 2.04298 -0.00004 0.00036 -0.00038 -0.00002 2.04296 A41 2.15785 0.00002 -0.00016 0.00013 -0.00003 2.15782 A42 2.13387 0.00002 -0.00012 0.00014 0.00002 2.13389 A43 2.05618 0.00001 0.00000 0.00007 0.00007 2.05625 A44 2.09310 -0.00003 0.00012 -0.00021 -0.00008 2.09301 A45 2.00088 0.00000 -0.00002 0.00002 0.00000 2.00088 A46 2.07696 0.00004 -0.00023 0.00031 0.00008 2.07703 A47 2.20534 -0.00004 0.00026 -0.00034 -0.00008 2.20526 A48 2.04867 -0.00000 0.00002 -0.00002 0.00000 2.04867 A49 2.11057 0.00000 -0.00001 0.00003 0.00002 2.11059 A50 2.12394 -0.00000 -0.00001 -0.00001 -0.00002 2.12392 A51 2.06661 -0.00001 0.00002 -0.00005 -0.00003 2.06658 A52 2.12158 0.00000 -0.00003 0.00002 -0.00001 2.12157 A53 2.09499 0.00000 0.00002 0.00002 0.00004 2.09503 A54 1.92676 0.00006 -0.00004 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0.00508 D25 3.14139 0.00001 0.00004 0.00017 0.00021 -3.14159 D26 0.00847 -0.00002 -0.00035 0.00013 -0.00022 0.00825 D27 3.14146 -0.00000 0.00009 -0.00006 0.00003 3.14149 D28 -0.00846 0.00001 0.00019 -0.00017 0.00002 -0.00843 D29 3.13836 0.00000 0.00019 -0.00020 -0.00002 3.13835 D30 -0.92197 0.00001 -0.00059 -0.00019 -0.00079 -0.92275 D31 1.24601 -0.00000 -0.00047 -0.00026 -0.00073 1.24529 D32 -2.98873 0.00001 -0.00034 -0.00044 -0.00078 -2.98951 D33 -2.99240 -0.00001 -0.00109 0.00054 -0.00055 -2.99296 D34 -0.82442 -0.00002 -0.00097 0.00047 -0.00050 -0.82492 D35 1.22402 -0.00001 -0.00085 0.00030 -0.00055 1.22347 D36 1.17459 -0.00001 -0.00063 -0.00012 -0.00075 1.17384 D37 -2.94061 -0.00002 -0.00050 -0.00019 -0.00069 -2.94131 D38 -0.89216 -0.00001 -0.00038 -0.00037 -0.00075 -0.89291 D39 1.16700 0.00003 0.00042 0.00022 0.00063 1.16763 D40 -0.91711 0.00001 0.00009 0.00037 0.00046 -0.91665 D41 -3.01817 0.00002 0.00022 0.00020 0.00043 -3.01774 D42 -3.06462 -0.00000 0.00091 -0.00056 0.00035 -3.06427 D43 1.13445 -0.00002 0.00058 -0.00041 0.00018 1.13463 D44 -0.96660 -0.00001 0.00072 -0.00057 0.00015 -0.96646 D45 -0.95824 0.00001 0.00035 0.00022 0.00058 -0.95767 D46 -3.04236 -0.00001 0.00003 0.00037 0.00040 -3.04196 D47 1.13978 0.00000 0.00016 0.00021 0.00037 1.14015 D48 -3.09446 -0.00002 -0.00015 0.00029 0.00014 -3.09431 D49 0.05148 -0.00003 0.00034 -0.00030 0.00004 0.05152 D50 1.12786 0.00001 -0.00008 0.00039 0.00030 1.12816 D51 -2.00939 0.00001 0.00040 -0.00020 0.00020 -2.00919 D52 -0.98532 0.00003 -0.00007 0.00013 0.00006 -0.98526 D53 2.16061 0.00003 0.00041 -0.00046 -0.00004 2.16057 D54 1.12603 0.00000 0.00015 0.00017 0.00033 1.12635 D55 -0.97635 -0.00001 0.00034 -0.00002 0.00032 -0.97603 D56 -3.06547 0.00001 0.00014 0.00025 0.00038 -3.06508 D57 -1.06947 0.00001 0.00003 0.00029 0.00031 -1.06915 D58 3.11135 -0.00000 0.00022 0.00009 0.00031 3.11165 D59 1.02223 0.00001 0.00001 0.00036 0.00037 1.02259 D60 -3.11778 -0.00000 0.00015 0.00020 0.00035 -3.11743 D61 1.06303 -0.00001 0.00034 0.00000 0.00034 1.06337 D62 -1.02609 0.00000 0.00013 0.00027 0.00040 -1.02569 D63 1.92417 -0.00000 -0.00149 0.00021 -0.00128 1.92289 D64 -1.24539 -0.00001 -0.00093 -0.00023 -0.00116 -1.24655 D65 -2.17948 0.00000 -0.00167 0.00040 -0.00127 -2.18075 D66 0.93415 -0.00000 -0.00111 -0.00004 -0.00115 0.93300 D67 -0.11399 0.00000 -0.00183 0.00055 -0.00128 -0.11527 D68 2.99964 0.00000 -0.00127 0.00011 -0.00116 2.99848 D69 -0.00128 0.00000 -0.00019 0.00003 -0.00017 -0.00145 D70 3.14107 0.00000 0.00008 -0.00023 -0.00015 3.14092 D71 3.13614 0.00000 -0.00065 0.00059 -0.00007 3.13608 D72 -0.00469 0.00000 -0.00038 0.00033 -0.00005 -0.00474 D73 3.14124 0.00000 -0.00016 0.00029 0.00013 3.14138 D74 0.00805 0.00000 -0.00009 0.00023 0.00015 0.00819 D75 0.00372 0.00000 0.00029 -0.00026 0.00004 0.00375 D76 -3.12948 0.00000 0.00037 -0.00032 0.00005 -3.12943 D77 -3.13865 -0.00001 0.00045 -0.00042 0.00003 -3.13862 D78 0.00294 -0.00000 0.00030 -0.00030 0.00000 0.00294 D79 0.00220 -0.00000 0.00019 -0.00017 0.00002 0.00222 D80 -3.13940 -0.00000 0.00003 -0.00005 -0.00001 -3.13941 D81 -0.00039 -0.00000 -0.00002 0.00003 0.00001 -0.00038 D82 -3.14088 0.00000 -0.00015 0.00017 0.00001 -3.14087 D83 3.13263 -0.00000 -0.00010 0.00009 -0.00000 3.13263 D84 -0.00786 0.00000 -0.00023 0.00023 0.00000 -0.00786 D85 0.00172 0.00000 -0.00051 0.00060 0.00009 0.00182 D86 -3.13437 -0.00000 -0.00044 0.00017 -0.00027 -3.13464 D87 3.13887 -0.00000 0.00009 0.00012 0.00022 3.13909 D88 0.00278 -0.00000 0.00016 -0.00031 -0.00015 0.00263 D89 -3.04003 -0.00002 -0.00176 -0.00079 -0.00255 -3.04258 D90 0.10212 -0.00002 -0.00168 -0.00087 -0.00255 0.09957 D91 0.10618 -0.00002 -0.00240 -0.00029 -0.00268 0.10350 D92 -3.03485 -0.00002 -0.00231 -0.00037 -0.00268 -3.03753 D93 -3.14142 -0.00000 0.00013 -0.00014 -0.00001 -3.14143 D94 0.00147 0.00000 0.00012 -0.00009 0.00003 0.00150 D95 0.00018 -0.00001 0.00028 -0.00026 0.00002 0.00019 D96 -3.14011 -0.00000 0.00027 -0.00021 0.00006 -3.14005 D97 3.14057 0.00001 -0.00021 0.00021 0.00000 3.14057 D98 -0.00234 0.00000 -0.00020 0.00015 -0.00004 -0.00238 D99 -0.00211 0.00000 -0.00008 0.00007 -0.00000 -0.00211 D100 3.13817 -0.00000 -0.00006 0.00002 -0.00005 3.13812 D101 -3.13626 -0.00000 0.00001 -0.00014 -0.00013 -3.13639 D102 0.01297 -0.00001 -0.00003 -0.00027 -0.00030 0.01266 D103 0.00478 -0.00000 -0.00008 -0.00006 -0.00013 0.00465 D104 -3.12918 -0.00000 -0.00011 -0.00019 -0.00031 -3.12949 D105 3.13731 0.00000 -0.00006 0.00015 0.00010 3.13741 D106 -0.00232 0.00000 -0.00004 0.00012 0.00008 -0.00224 D107 -0.00374 0.00000 0.00002 0.00008 0.00010 -0.00364 D108 3.13982 0.00000 0.00004 0.00004 0.00008 3.13990 D109 -0.00257 0.00000 0.00008 0.00001 0.00009 -0.00248 D110 -3.14045 -0.00000 0.00001 -0.00003 -0.00002 -3.14047 D111 3.13152 0.00000 0.00012 0.00014 0.00026 3.13177 D112 -0.00636 0.00000 0.00005 0.00010 0.00015 -0.00621 D113 0.00050 -0.00000 0.00002 -0.00004 -0.00002 0.00048 D114 -3.13974 -0.00000 -0.00001 -0.00002 -0.00003 -3.13977 D115 3.14010 -0.00000 0.00001 -0.00001 -0.00000 3.14010 D116 -0.00014 0.00000 -0.00003 0.00002 -0.00001 -0.00016 D117 -0.00076 -0.00000 -0.00003 0.00003 -0.00000 -0.00076 D118 -3.14086 -0.00000 -0.00006 0.00000 -0.00006 -3.14093 D119 3.13714 0.00000 0.00004 0.00006 0.00010 3.13724 D120 -0.00297 0.00000 0.00001 0.00004 0.00004 -0.00293 D121 0.00178 0.00000 -0.00002 -0.00001 -0.00003 0.00176 D122 -3.14130 0.00000 0.00001 0.00002 0.00003 -3.14127 D123 -3.14115 0.00000 0.00002 -0.00003 -0.00002 -3.14117 D124 -0.00105 0.00000 0.00005 -0.00001 0.00004 -0.00101 Item Value Threshold Converged? Maximum Force 0.000343 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.015946 0.000006 NO RMS Displacement 0.002740 0.000004 NO Predicted change in Energy=-1.237737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750808 -1.695176 2.572857 2 9 0 -3.564335 -1.117526 1.737126 3 9 0 -6.998377 -1.097528 -1.435729 4 8 0 -0.861649 0.280798 -1.254074 5 7 0 -2.129373 2.035420 0.722991 6 7 0 1.549554 -1.023325 0.235429 7 7 0 -1.826345 2.733313 -0.391704 8 7 0 -3.509823 3.732685 0.722458 9 7 0 8.647452 0.939806 -1.674158 10 6 0 -1.552755 -0.211799 -0.135112 11 6 0 -0.885072 -1.563126 0.266488 12 6 0 -1.429360 0.803954 1.023535 13 6 0 -3.028312 -0.455052 -0.473961 14 6 0 -0.803536 -2.516930 -0.926544 15 6 0 0.478728 -1.382279 0.875870 16 6 0 -3.961805 -0.892060 0.466364 17 6 0 -3.505409 -0.248236 -1.769669 18 6 0 2.650291 -0.967497 1.059672 19 6 0 -5.296931 -1.115125 0.175172 20 6 0 -4.836967 -0.458928 -2.113208 21 6 0 -3.134916 2.641456 1.370685 22 6 0 2.402771 -1.299862 2.368557 23 6 0 -5.711635 -0.889221 -1.128472 24 6 0 3.945632 -0.567470 0.492517 25 6 0 -2.684167 3.739343 -0.348704 26 6 0 5.125733 -0.603420 1.249923 27 6 0 4.011772 -0.136593 -0.840257 28 6 0 6.335295 -0.216526 0.698740 29 6 0 5.216521 0.251880 -1.403128 30 6 0 6.387510 0.214954 -0.634549 31 6 0 7.633347 0.614391 -1.207998 32 1 0 -1.527680 -2.007852 1.032657 33 1 0 -0.371596 1.034596 1.174366 34 1 0 -1.845173 0.406318 1.949315 35 1 0 -0.147408 -2.105797 -1.695106 36 1 0 -1.794532 -2.679087 -1.358200 37 1 0 -0.404987 -3.483132 -0.606634 38 1 0 -1.061225 1.234623 -1.317912 39 1 0 -2.798108 0.080436 -2.522749 40 1 0 -5.984969 -1.452934 0.940881 41 1 0 -5.195023 -0.295342 -3.123317 42 1 0 -3.548818 2.264177 2.295571 43 1 0 3.085485 -1.328928 3.205802 44 1 0 -2.704911 4.500417 -1.116758 45 1 0 5.106379 -0.943075 2.280167 46 1 0 3.100180 -0.110150 -1.426551 47 1 0 7.242307 -0.249088 1.292814 48 1 0 5.257032 0.585313 -2.434690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433123 0.000000 3 F 8.745045 4.675474 0.000000 4 O 4.598901 4.266978 6.292234 0.000000 5 N 5.063081 3.609522 6.179209 2.931656 0.000000 6 N 2.559872 5.330650 8.710075 3.119817 4.809173 7 N 5.919616 4.730908 6.520372 2.772932 1.349602 8 N 7.144132 4.955509 6.337093 4.778601 2.187773 9 N 9.345440 12.845124 15.779720 9.541162 11.094443 10 C 3.852260 2.893453 5.668414 1.404406 2.473625 11 C 2.830703 3.088654 6.362926 2.390129 3.834868 12 C 3.660489 2.959631 6.377897 2.404889 1.448052 13 C 5.010265 2.369620 4.135117 2.417536 2.905724 14 C 3.916258 4.083563 6.375737 2.817434 5.020229 15 C 1.746910 4.142248 7.831455 3.016472 4.301887 16 C 5.224081 1.350427 3.589004 3.734497 3.463207 17 C 6.250324 3.613413 3.610213 2.745029 3.649919 18 C 2.535209 6.253241 9.966982 4.386956 5.654737 19 C 6.531500 2.332722 2.343125 4.864470 4.501051 20 C 7.396671 4.108335 2.353398 4.133818 4.647242 21 C 5.945624 3.801135 6.064841 4.198787 1.340860 22 C 1.710846 6.003191 10.143723 5.126244 5.862791 23 C 7.490832 3.588130 1.339217 4.990700 4.981369 24 C 3.975731 7.632249 11.125216 5.184601 6.613157 25 C 7.061767 5.358596 6.571860 4.012829 2.087984 26 C 4.699156 8.718885 12.427829 6.549854 7.738069 27 C 4.971159 8.062415 11.068034 4.908736 6.698884 28 C 6.073321 9.994635 13.532145 7.473742 8.759136 29 C 6.288250 9.425493 12.289252 6.080067 7.852615 30 C 6.760804 10.316956 13.473919 7.275882 8.814438 31 C 8.185250 11.707322 14.733292 8.501669 10.052798 32 H 2.767939 2.331720 6.070432 3.303128 4.099509 33 H 3.266071 3.891261 7.434567 2.589534 2.072479 34 H 3.397675 2.307085 6.346305 3.353323 2.058790 35 H 4.380743 4.942903 6.929622 2.529918 5.188936 36 H 4.785399 3.892521 5.439425 3.105162 5.164305 37 H 3.826462 4.590292 7.060545 3.846413 5.932607 38 H 5.196659 4.596893 6.379858 0.976569 2.438750 39 H 6.458545 4.490964 4.495717 2.323694 3.847596 40 H 6.934891 2.570209 2.607985 5.837127 5.204008 41 H 8.352175 5.192210 2.596833 4.754381 5.442861 42 H 5.851508 3.427538 6.092874 4.873874 2.130765 43 H 2.446523 6.813354 11.103226 6.169407 6.684155 44 H 7.996288 6.359603 7.062052 4.606697 3.129238 45 H 4.429709 8.689454 12.663209 7.043159 7.978242 46 H 4.901747 7.445765 10.146717 3.984806 6.047498 47 H 6.772684 10.850581 14.524527 8.511258 9.662922 48 H 7.112118 9.905566 12.410678 6.238978 8.162888 6 7 8 9 10 6 N 0.000000 7 N 5.089432 0.000000 8 N 6.960900 2.252598 0.000000 9 N 7.607928 10.703354 12.702097 0.000000 10 C 3.228033 2.968901 4.486033 10.379744 0.000000 11 C 2.493943 4.447314 5.928140 10.044889 1.559862 12 C 3.582455 2.425474 3.605058 10.432552 1.545782 13 C 4.667229 3.408395 4.381828 11.819880 1.533381 14 C 3.019615 5.375615 7.007203 10.091042 2.549770 15 C 1.298337 4.884486 6.488061 8.866948 2.553240 16 C 5.517757 4.294158 4.653831 12.920175 2.574500 17 C 5.493072 3.688858 4.696643 12.211167 2.546755 18 C 1.376268 5.986882 7.755799 6.861310 4.434432 19 C 6.847365 5.213136 5.195627 14.215786 3.864081 20 C 6.828052 4.713578 5.231820 13.563877 3.841872 21 C 6.055055 2.197001 1.323455 12.287835 3.593289 22 C 2.314019 6.463046 7.936935 7.768893 4.806082 23 C 7.389390 5.362934 5.443890 14.485389 4.329197 24 C 2.452568 6.707662 8.609762 5.391982 5.545510 25 C 6.399110 1.322802 1.352457 11.747333 4.115487 26 C 3.740933 7.884169 9.677440 4.830558 6.831830 27 C 2.829472 6.520826 8.601615 4.831517 5.609532 28 C 4.875336 8.746599 10.607694 3.509105 7.932003 29 C 4.213985 7.535413 9.632404 3.509699 6.902606 30 C 5.069124 8.594680 10.591180 2.591049 7.967395 31 C 6.463601 9.728409 11.731183 1.162587 9.285373 32 H 3.327797 4.959500 6.081026 10.933839 2.142457 33 H 2.967737 2.730295 4.163217 9.458663 2.159484 34 H 4.062690 3.300853 3.916753 11.113476 2.193721 35 H 2.788977 5.285326 7.158095 9.307293 2.827687 36 H 4.057599 5.498108 6.955730 11.055824 2.764400 37 H 3.252684 6.380489 7.967089 10.131567 3.498761 38 H 3.785151 1.920766 4.049575 9.719683 1.932033 39 H 5.265739 3.538846 4.937290 11.509104 2.708711 40 H 7.579661 6.049346 5.750192 15.055609 4.726806 41 H 7.569706 5.289844 5.818496 13.972822 4.711949 42 H 6.406657 3.226212 2.152375 12.894251 4.002866 43 H 3.357914 7.319147 8.676693 7.739292 5.824341 44 H 7.102155 2.102436 2.149421 11.910701 4.949350 45 H 4.103461 8.289595 9.926133 5.632151 7.121264 46 H 2.449594 5.781595 7.942151 5.651189 4.829902 47 H 5.841656 9.693955 11.479900 3.491536 8.910302 48 H 4.843826 7.678667 9.835206 3.492710 7.231643 11 12 13 14 15 11 C 0.000000 12 C 2.544098 0.000000 13 C 2.523801 2.526705 0.000000 14 C 1.529613 3.901632 3.066888 0.000000 15 C 1.504661 2.905550 3.870546 2.486028 0.000000 16 C 3.155402 3.098416 1.395204 3.815109 4.486240 17 C 3.569459 3.635804 1.396157 3.627389 4.915108 18 C 3.671880 4.447796 5.904334 4.274894 2.218448 19 C 4.435486 4.400078 2.450245 4.834194 5.824138 20 C 4.743383 4.800605 2.440979 4.681037 6.167964 21 C 4.894851 2.530978 3.605890 6.109136 5.430812 22 C 3.911255 4.573877 6.187914 4.755981 2.436565 23 C 5.069100 5.082899 2.795910 5.174906 6.525419 24 C 4.937421 5.572550 7.041492 5.326230 3.581940 25 C 5.633061 3.474779 4.210353 6.558325 6.142841 26 C 6.165871 6.708293 8.335601 6.599604 4.726647 27 C 5.219096 5.827887 7.056796 5.372210 4.120586 28 C 7.357573 7.838159 9.439771 7.674394 5.974089 29 C 6.581133 7.096564 8.327088 6.643383 5.505542 30 C 7.540815 8.012467 9.440996 7.698026 6.304461 31 C 8.915109 9.335327 10.740275 9.003632 7.714776 32 H 1.094413 2.813539 2.633056 2.149888 2.107510 33 H 2.799296 1.093074 3.463260 4.148944 2.579426 34 H 2.762681 1.089993 2.830908 4.230952 3.122800 35 H 2.164831 4.183427 3.537763 1.090973 2.743254 36 H 2.170736 4.235278 2.692661 1.093021 3.441002 37 H 2.163157 4.699563 4.008579 1.093038 2.718889 38 H 3.220055 2.409019 2.727029 3.780704 3.745973 39 H 3.760432 3.869506 2.130088 3.643144 4.942449 40 H 5.145473 5.084677 3.426275 5.609510 6.464410 41 H 5.627942 5.708332 3.426256 5.389473 7.026122 42 H 5.085368 2.870963 3.916048 6.385733 5.615454 43 H 4.945678 5.449339 7.189077 5.797596 3.496656 44 H 6.480103 4.457771 5.007439 7.272865 6.979415 45 H 6.351130 6.880924 8.602127 6.905586 4.855934 46 H 4.567248 5.230223 6.211667 4.613198 3.713686 47 H 8.296646 8.739520 10.423509 8.648945 6.870514 48 H 7.045396 7.530934 8.577515 6.973443 6.137053 16 17 18 19 20 16 C 0.000000 17 C 2.371213 0.000000 18 C 6.639090 6.812866 0.000000 19 C 1.384598 2.782706 7.997653 0.000000 20 C 2.758207 1.391206 8.147689 2.424633 0.000000 21 C 3.739957 4.283621 6.825679 4.496161 4.964562 22 C 6.655259 7.289542 1.372921 8.008150 8.556120 23 C 2.367576 2.385252 8.643836 1.386543 1.385605 24 C 7.914139 7.793421 1.469556 9.264210 9.161639 25 C 4.873047 4.312118 7.252193 5.537765 5.037211 26 C 9.125822 9.150995 2.509296 10.490417 10.516032 27 C 8.115166 7.575242 2.480678 9.414912 8.945640 28 C 10.321852 10.145616 3.778027 11.678625 11.523248 29 C 9.436380 8.743943 3.760027 10.718788 10.103568 30 C 10.466414 9.968596 4.270291 11.787744 11.341492 31 C 11.811877 11.186219 5.698732 13.118554 12.549109 32 H 2.736904 3.854957 4.305637 3.967303 4.821516 33 H 4.135562 4.487069 3.626752 5.466133 5.742673 34 H 2.892241 4.125005 4.784143 4.168573 5.118942 35 H 4.549147 3.838264 4.087988 5.567491 4.987880 36 H 3.349562 3.000907 5.341544 4.130859 3.841295 37 H 4.529452 4.629236 4.294149 5.490882 5.572972 38 H 4.014945 2.894303 4.927229 5.068710 4.213886 39 H 3.351826 1.084172 6.604313 3.866815 2.148391 40 H 2.152426 3.866082 8.649709 1.083430 3.410779 41 H 3.842227 2.165497 8.916172 3.400362 1.084105 42 H 3.671292 4.779150 7.099303 4.355648 5.339659 43 H 7.573616 8.328451 2.219437 8.916014 9.581962 44 H 5.758894 4.859711 7.956954 6.318383 5.489415 45 H 9.247943 9.541849 2.742731 10.615529 10.881464 46 H 7.352968 6.615936 2.668098 8.607378 7.974424 47 H 11.252935 11.175518 4.653717 12.618701 12.552046 48 H 9.776794 8.827086 4.627838 11.004045 10.152960 21 22 23 24 25 21 C 0.000000 22 C 6.869914 0.000000 23 C 5.034973 8.845419 0.000000 24 C 7.823206 2.536995 9.797650 0.000000 25 C 2.089217 7.658592 5.585446 7.950505 0.000000 26 C 8.875930 3.025045 11.098964 1.402710 9.077981 27 C 7.980036 3.773403 9.756750 1.402254 7.752426 28 C 9.914862 4.407568 12.203269 2.424083 9.904380 29 C 9.118696 4.954866 10.991004 2.424864 8.700292 30 C 10.029231 5.214543 12.159461 2.800935 9.736445 31 C 11.256736 6.619293 13.429659 4.229396 10.814565 32 H 4.930876 4.211214 4.840175 5.685384 6.022945 33 H 3.202574 3.817446 6.125370 4.655104 3.870837 34 H 2.644635 4.596938 5.108887 6.050119 4.134472 35 H 6.392237 4.864802 5.723789 4.889286 6.512573 36 H 6.127938 5.779994 4.312782 6.390114 6.557954 37 H 6.990915 4.637018 5.929688 5.351365 7.577951 38 H 3.675314 5.657997 5.115947 5.620837 3.137982 39 H 4.672376 7.271811 3.372371 7.415500 4.257588 40 H 5.007151 8.509751 2.162107 9.980075 6.286339 41 H 5.750207 9.428479 2.144525 9.833610 5.502868 42 H 1.081234 6.937515 5.132813 8.211943 3.148955 43 H 7.604274 1.080704 9.816751 2.946453 8.462314 44 H 3.134966 8.478152 6.171607 8.514867 1.081468 45 H 9.032993 2.728480 11.342449 2.164280 9.461956 46 H 7.366973 4.037900 8.851209 2.146335 7.031289 47 H 10.772561 5.067786 13.193825 3.407331 10.822987 48 H 9.441049 5.896768 11.144152 3.408405 8.795561 26 27 28 29 30 26 C 0.000000 27 C 2.414061 0.000000 28 C 1.384388 2.788129 0.000000 29 C 2.788989 1.385336 2.426707 0.000000 30 C 2.411027 2.410401 1.402341 1.401175 0.000000 31 C 3.716526 3.716856 2.451737 2.451640 1.428462 32 H 6.803495 6.139621 8.071352 7.518224 8.388724 33 H 5.736675 4.964303 6.839146 6.203481 7.044821 34 H 7.078295 6.510013 8.298912 7.818584 8.630762 35 H 6.223853 4.680524 7.164167 5.866483 7.015399 36 H 7.681196 6.359694 8.740097 7.599175 8.708901 37 H 6.506030 5.546320 7.603034 6.796034 7.733993 38 H 6.946267 5.276711 7.802643 6.354773 7.549196 39 H 8.802725 7.018002 9.689439 8.094271 9.378645 40 H 11.147416 10.239142 12.384516 11.570400 12.583404 41 H 11.213302 9.486972 12.147534 10.566871 11.857885 42 H 9.195886 8.529926 10.315011 9.724242 10.560091 43 H 2.917951 4.318596 4.252537 5.318130 5.294832 44 H 9.642060 8.166526 10.357167 8.993396 10.063292 45 H 1.084963 3.403767 2.130498 3.873850 3.387905 46 H 3.392594 1.084177 3.872228 2.147211 3.396984 47 H 2.146456 3.872855 1.084737 3.409234 2.158875 48 H 3.873848 2.148031 3.409396 1.084868 2.157697 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.362496 3.257775 0.000000 34 H 9.992711 2.601783 1.779525 0.000000 35 H 8.256927 3.058666 4.259836 4.740773 0.000000 36 H 9.987716 2.497592 4.714878 4.523487 1.776284 37 H 9.042464 2.474706 4.856228 4.871841 1.774309 38 H 8.717359 4.031922 2.593655 3.460554 3.483639 39 H 10.527532 4.314609 4.524052 4.584064 3.534235 40 H 13.940948 4.492636 6.144288 4.648835 6.438305 41 H 13.002428 5.801225 6.595776 6.119266 5.549410 42 H 11.833748 4.891848 3.586601 2.544394 6.825816 43 H 6.628814 5.144393 4.654501 5.375986 5.922332 44 H 11.044868 6.954381 4.765031 5.186675 7.107557 45 H 4.580237 6.833796 5.928085 7.089034 6.690067 46 H 4.595904 5.573694 4.486473 6.009969 3.821198 47 H 2.674429 8.948385 7.722266 9.134705 8.184309 48 H 2.674414 8.048560 6.701388 8.348225 6.082519 36 37 38 39 40 36 H 0.000000 37 H 1.772618 0.000000 38 H 3.982020 4.815992 0.000000 39 H 3.158845 4.700803 2.408431 0.000000 40 H 4.934469 6.136180 6.047178 4.950155 0.000000 41 H 4.512340 6.280139 4.763252 2.499418 4.299039 42 H 6.392450 7.165056 4.506147 5.343079 4.646174 43 H 6.816715 5.599880 6.650637 8.331822 9.349779 44 H 7.241019 8.323878 3.661636 4.639152 7.101763 45 H 7.992123 6.720169 7.465111 9.305724 11.183543 46 H 5.528319 4.933100 4.374644 6.002314 9.484078 47 H 9.726110 8.517514 8.829832 10.746024 13.286607 48 H 7.844724 7.207809 6.448967 8.071427 11.913501 41 42 43 44 45 41 H 0.000000 42 H 6.214939 0.000000 43 H 10.473436 7.599532 0.000000 44 H 5.764221 4.166165 9.284097 0.000000 45 H 11.650583 9.230338 2.256035 10.108757 0.000000 46 H 8.468985 7.981278 4.790024 7.419729 4.296319 47 H 13.198164 11.125214 4.701569 11.283217 2.453299 48 H 10.511671 10.135924 6.339960 8.969812 4.958684 46 47 48 46 H 0.000000 47 H 4.956961 0.000000 48 H 2.480328 4.304861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759954 0.0624930 0.0596380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1224267751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000071 -0.000033 -0.000172 Rot= 1.000000 -0.000028 -0.000007 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3586 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1447 725. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1793.75043545 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058746 -0.000010811 0.000098957 2 9 -0.000011384 0.000002418 -0.000000141 3 9 0.000011999 -0.000000357 -0.000006791 4 8 -0.000013376 -0.000055855 -0.000013576 5 7 0.000010568 -0.000042825 -0.000072264 6 7 -0.000031930 0.000017625 -0.000065574 7 7 -0.000017055 -0.000008529 0.000043016 8 7 -0.000112164 0.000076361 0.000031411 9 7 0.000081031 0.000025584 -0.000051695 10 6 0.000019642 0.000063991 -0.000065982 11 6 -0.000007214 -0.000054968 0.000059406 12 6 0.000012597 -0.000020909 0.000070928 13 6 0.000010078 -0.000032027 0.000111458 14 6 0.000003994 0.000016031 0.000012270 15 6 -0.000017304 0.000020944 -0.000087462 16 6 0.000001078 0.000015575 -0.000059860 17 6 -0.000041030 -0.000006327 -0.000046766 18 6 0.000053098 -0.000005261 0.000035544 19 6 0.000019249 -0.000012340 0.000028995 20 6 0.000056181 0.000031289 -0.000020755 21 6 0.000019762 0.000048517 0.000020606 22 6 -0.000048501 -0.000019351 -0.000039170 23 6 -0.000044081 -0.000006864 0.000025285 24 6 -0.000042127 0.000004553 0.000007512 25 6 0.000053176 -0.000027269 0.000022460 26 6 -0.000005130 -0.000021491 0.000063895 27 6 0.000023116 -0.000000770 -0.000033679 28 6 0.000089179 0.000003363 0.000021282 29 6 -0.000029576 0.000019836 -0.000076084 30 6 0.000003259 0.000000889 -0.000010480 31 6 -0.000125256 -0.000035279 0.000086213 32 1 0.000000026 0.000024246 -0.000028852 33 1 -0.000005830 -0.000006875 0.000016254 34 1 0.000006428 0.000008861 -0.000015682 35 1 0.000007707 -0.000007723 -0.000025545 36 1 0.000014655 0.000002682 0.000005291 37 1 -0.000003469 0.000009939 0.000000825 38 1 0.000007343 0.000006500 -0.000003613 39 1 -0.000014638 0.000000991 -0.000007851 40 1 -0.000004826 -0.000001204 0.000003036 41 1 -0.000004140 0.000003280 -0.000008009 42 1 0.000019882 -0.000023428 -0.000021654 43 1 -0.000008689 -0.000013736 0.000006880 44 1 0.000001100 -0.000006903 0.000010868 45 1 0.000011921 0.000017962 -0.000029072 46 1 0.000015179 0.000006427 -0.000000288 47 1 -0.000014094 -0.000005923 0.000003070 48 1 -0.000009180 -0.000000837 0.000005384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125256 RMS 0.000036560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097854 RMS 0.000022449 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.09D-06 DEPred=-1.24D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 4.2426D-01 3.2300D-02 Trust test= 8.85D-01 RLast= 1.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00206 0.00365 0.00442 0.00680 0.00772 Eigenvalues --- 0.00996 0.01179 0.01275 0.01497 0.01641 Eigenvalues --- 0.01701 0.01715 0.01797 0.01823 0.01985 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02388 0.02507 0.02527 0.02590 Eigenvalues --- 0.02642 0.02872 0.03878 0.04853 0.04907 Eigenvalues --- 0.05384 0.05617 0.05688 0.05780 0.05848 Eigenvalues --- 0.06663 0.07561 0.08512 0.09314 0.12792 Eigenvalues --- 0.14561 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16051 0.16084 0.16264 0.17042 Eigenvalues --- 0.17612 0.18748 0.19988 0.21979 0.22305 Eigenvalues --- 0.22613 0.23045 0.23331 0.23670 0.24141 Eigenvalues --- 0.24247 0.24604 0.24831 0.24929 0.25000 Eigenvalues --- 0.25015 0.25075 0.25191 0.25778 0.25895 Eigenvalues --- 0.26901 0.27756 0.29047 0.29638 0.29839 Eigenvalues --- 0.31067 0.32020 0.33444 0.33591 0.34422 Eigenvalues --- 0.34447 0.34475 0.34545 0.34778 0.35075 Eigenvalues --- 0.35381 0.35404 0.35439 0.35469 0.35484 Eigenvalues --- 0.35530 0.35613 0.35834 0.35846 0.35970 Eigenvalues --- 0.36169 0.40126 0.41211 0.41691 0.42398 Eigenvalues --- 0.42946 0.43131 0.45082 0.45797 0.46169 Eigenvalues --- 0.46748 0.46984 0.47533 0.47628 0.47689 Eigenvalues --- 0.48055 0.48177 0.48686 0.49554 0.52334 Eigenvalues --- 0.52889 0.53610 0.55539 0.56888 0.60451 Eigenvalues --- 0.62960 0.65195 1.26875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.95643372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30845 -0.10856 0.02904 -0.11278 -0.06846 RFO-DIIS coefs: -0.01956 -0.00244 -0.00886 -0.01682 Iteration 1 RMS(Cart)= 0.00328258 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 0.00008 -0.00016 0.00027 0.00011 3.30129 R2 3.23303 -0.00005 0.00011 -0.00021 -0.00010 3.23293 R3 2.55194 -0.00000 -0.00001 -0.00003 -0.00004 2.55190 R4 2.53075 -0.00001 -0.00002 0.00002 -0.00001 2.53075 R5 2.65394 -0.00001 0.00006 -0.00003 0.00003 2.65398 R6 1.84545 0.00000 0.00006 -0.00001 0.00005 1.84550 R7 2.55038 -0.00006 0.00007 -0.00017 -0.00010 2.55028 R8 2.73642 0.00003 0.00007 0.00004 0.00012 2.73654 R9 2.53386 0.00004 -0.00005 0.00009 0.00004 2.53390 R10 2.45350 0.00003 -0.00003 0.00008 0.00005 2.45355 R11 2.60077 0.00006 -0.00006 0.00014 0.00007 2.60084 R12 2.49973 0.00001 -0.00001 0.00001 0.00001 2.49974 R13 2.50097 0.00003 -0.00000 0.00005 0.00005 2.50101 R14 2.55577 0.00004 -0.00008 0.00012 0.00004 2.55581 R15 2.19697 0.00010 -0.00004 0.00009 0.00005 2.19702 R16 2.94771 0.00001 0.00007 -0.00003 0.00005 2.94776 R17 2.92110 0.00005 -0.00001 0.00015 0.00014 2.92125 R18 2.89767 0.00002 -0.00005 0.00013 0.00008 2.89775 R19 2.89055 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R20 2.84340 -0.00001 0.00005 -0.00005 -0.00000 2.84339 R21 2.06814 -0.00003 0.00003 -0.00010 -0.00007 2.06807 R22 2.06561 -0.00001 0.00001 -0.00001 0.00000 2.06561 R23 2.05979 -0.00002 0.00005 -0.00009 -0.00004 2.05974 R24 2.63655 -0.00002 0.00003 -0.00002 0.00001 2.63657 R25 2.63835 0.00006 -0.00009 0.00016 0.00007 2.63842 R26 2.06164 0.00002 -0.00005 0.00007 0.00003 2.06167 R27 2.06551 -0.00002 0.00002 -0.00007 -0.00005 2.06546 R28 2.06554 -0.00001 0.00000 -0.00003 -0.00002 2.06552 R29 2.61651 -0.00001 -0.00003 -0.00001 -0.00004 2.61647 R30 2.62900 -0.00003 0.00005 -0.00007 -0.00002 2.62898 R31 2.04879 -0.00000 0.00001 -0.00001 -0.00000 2.04878 R32 2.59445 -0.00000 0.00001 -0.00000 0.00000 2.59445 R33 2.77706 -0.00000 0.00004 -0.00001 0.00003 2.77709 R34 2.62019 0.00001 0.00003 0.00002 0.00005 2.62024 R35 2.04739 0.00001 -0.00000 0.00002 0.00002 2.04740 R36 2.61841 0.00004 -0.00005 0.00008 0.00003 2.61844 R37 2.04866 0.00001 -0.00001 0.00003 0.00002 2.04869 R38 2.04324 -0.00002 0.00004 -0.00008 -0.00004 2.04319 R39 2.04224 0.00000 -0.00001 0.00001 0.00000 2.04224 R40 2.65074 0.00005 -0.00004 0.00013 0.00009 2.65083 R41 2.64988 0.00004 -0.00001 0.00011 0.00010 2.64998 R42 2.04368 -0.00001 0.00002 -0.00004 -0.00002 2.04366 R43 2.61611 0.00002 -0.00005 0.00005 0.00000 2.61612 R44 2.05028 -0.00003 0.00004 -0.00011 -0.00006 2.05022 R45 2.61791 -0.00002 0.00000 -0.00005 -0.00004 2.61786 R46 2.04880 -0.00001 0.00000 -0.00004 -0.00004 2.04875 R47 2.65004 0.00002 0.00000 0.00007 0.00007 2.65011 R48 2.04986 -0.00001 0.00002 -0.00003 -0.00001 2.04984 R49 2.64784 0.00004 -0.00005 0.00010 0.00006 2.64789 R50 2.05010 -0.00001 0.00002 -0.00003 -0.00000 2.05010 R51 2.69940 -0.00006 0.00005 -0.00016 -0.00012 2.69929 A1 1.56380 -0.00001 0.00005 -0.00009 -0.00004 1.56376 A2 1.86931 0.00002 -0.00017 -0.00001 -0.00018 1.86913 A3 2.09746 0.00005 0.00018 0.00010 0.00028 2.09773 A4 1.91095 -0.00002 -0.00006 -0.00001 -0.00006 1.91088 A5 2.27397 -0.00002 -0.00008 -0.00007 -0.00015 2.27382 A6 1.95567 -0.00003 0.00008 -0.00015 -0.00007 1.95560 A7 1.79345 0.00001 0.00019 -0.00020 -0.00001 1.79345 A8 1.79163 -0.00009 0.00029 -0.00049 -0.00020 1.79143 A9 1.87376 -0.00002 0.00001 -0.00022 -0.00021 1.87355 A10 1.90439 0.00006 -0.00010 0.00042 0.00033 1.90472 A11 1.93170 -0.00002 0.00011 -0.00002 0.00010 1.93179 A12 1.91996 -0.00005 0.00026 -0.00049 -0.00024 1.91973 A13 1.90854 0.00003 -0.00015 0.00009 -0.00005 1.90849 A14 1.92484 0.00000 -0.00013 0.00020 0.00007 1.92492 A15 1.94143 0.00003 -0.00014 0.00021 0.00007 1.94150 A16 1.96938 -0.00001 0.00009 -0.00018 -0.00009 1.96929 A17 1.85557 -0.00002 0.00008 -0.00016 -0.00008 1.85549 A18 1.92038 -0.00003 0.00015 -0.00020 -0.00005 1.92033 A19 1.90068 0.00000 -0.00005 0.00010 0.00006 1.90074 A20 1.87289 0.00002 -0.00014 0.00025 0.00011 1.87300 A21 1.94407 0.00008 0.00005 0.00026 0.00031 1.94438 A22 1.89336 -0.00002 0.00011 0.00001 0.00011 1.89347 A23 1.87770 -0.00003 -0.00013 -0.00014 -0.00027 1.87743 A24 1.89582 -0.00001 -0.00002 0.00010 0.00009 1.89591 A25 1.94600 -0.00003 -0.00006 -0.00008 -0.00015 1.94585 A26 1.90597 0.00001 0.00006 -0.00016 -0.00010 1.90587 A27 2.14670 0.00004 -0.00022 0.00026 0.00003 2.14674 A28 2.10647 -0.00002 0.00014 -0.00013 0.00001 2.10648 A29 2.03001 -0.00002 0.00008 -0.00013 -0.00004 2.02996 A30 1.92467 0.00003 -0.00012 0.00032 0.00019 1.92486 A31 1.93072 -0.00000 -0.00004 -0.00001 -0.00005 1.93067 A32 1.92022 -0.00002 0.00005 -0.00015 -0.00010 1.92012 A33 1.89967 -0.00001 0.00002 -0.00003 -0.00001 1.89966 A34 1.89654 -0.00001 0.00005 -0.00006 -0.00001 1.89653 A35 1.89129 0.00000 0.00004 -0.00006 -0.00002 1.89127 A36 1.98258 0.00001 -0.00004 0.00007 0.00003 1.98261 A37 2.10955 -0.00001 0.00009 -0.00009 -0.00000 2.10954 A38 2.19076 0.00000 -0.00004 0.00001 -0.00003 2.19073 A39 2.08240 0.00000 -0.00004 0.00006 0.00002 2.08242 A40 2.04296 -0.00003 0.00011 -0.00016 -0.00005 2.04291 A41 2.15782 0.00002 -0.00007 0.00010 0.00003 2.15786 A42 2.13389 0.00001 -0.00004 0.00007 0.00003 2.13393 A43 2.05625 0.00001 -0.00002 0.00011 0.00009 2.05634 A44 2.09301 -0.00002 0.00006 -0.00018 -0.00012 2.09289 A45 2.00088 -0.00000 -0.00001 0.00001 -0.00001 2.00088 A46 2.07703 0.00002 -0.00002 0.00011 0.00009 2.07712 A47 2.20526 -0.00002 0.00003 -0.00011 -0.00008 2.20518 A48 2.04867 -0.00000 0.00002 -0.00003 -0.00001 2.04866 A49 2.11059 0.00000 0.00003 0.00001 0.00004 2.11063 A50 2.12392 -0.00000 -0.00004 0.00001 -0.00003 2.12389 A51 2.06658 -0.00000 0.00000 -0.00002 -0.00002 2.06656 A52 2.12157 0.00000 0.00001 -0.00000 0.00000 2.12157 A53 2.09503 0.00000 -0.00001 0.00003 0.00002 2.09505 A54 1.92678 0.00005 -0.00013 0.00028 0.00015 1.92693 A55 2.14428 -0.00006 0.00014 -0.00031 -0.00018 2.14410 A56 2.21210 0.00000 -0.00000 0.00003 0.00003 2.21213 A57 1.92182 0.00004 -0.00008 0.00016 0.00008 1.92190 A58 2.10745 -0.00004 0.00007 -0.00020 -0.00013 2.10732 A59 2.25390 -0.00000 0.00001 0.00004 0.00005 2.25395 A60 2.06888 0.00001 -0.00004 0.00006 0.00001 2.06889 A61 2.08492 -0.00001 0.00004 -0.00005 -0.00002 2.08490 A62 2.12939 -0.00001 0.00001 -0.00000 0.00000 2.12939 A63 2.12492 -0.00002 0.00005 -0.00011 -0.00006 2.12486 A64 2.08522 0.00001 -0.00003 0.00008 0.00005 2.08527 A65 2.07305 0.00000 -0.00002 0.00003 0.00001 2.07306 A66 2.00192 0.00005 -0.00029 0.00042 0.00013 2.00205 A67 2.12301 -0.00003 0.00013 -0.00023 -0.00010 2.12290 A68 2.15824 -0.00002 0.00016 -0.00019 -0.00002 2.15822 A69 2.10937 -0.00001 0.00001 -0.00002 -0.00001 2.10936 A70 2.10104 0.00002 0.00001 0.00010 0.00011 2.10115 A71 2.07275 -0.00001 -0.00002 -0.00008 -0.00010 2.07265 A72 2.10989 0.00001 -0.00003 0.00007 0.00004 2.10993 A73 2.07352 0.00000 -0.00004 0.00007 0.00003 2.07355 A74 2.09977 -0.00002 0.00007 -0.00014 -0.00007 2.09970 A75 2.09100 -0.00003 0.00006 -0.00014 -0.00008 2.09093 A76 2.09917 0.00000 0.00002 -0.00006 -0.00003 2.09914 A77 2.09301 0.00003 -0.00008 0.00019 0.00011 2.09312 A78 2.09038 -0.00003 0.00008 -0.00018 -0.00011 2.09027 A79 2.10018 0.00001 -0.00002 0.00002 -0.00000 2.10018 A80 2.09262 0.00002 -0.00006 0.00017 0.00011 2.09273 A81 2.09267 0.00005 -0.00010 0.00024 0.00014 2.09281 A82 2.09461 -0.00003 0.00004 -0.00012 -0.00008 2.09453 A83 2.09590 -0.00001 0.00006 -0.00012 -0.00006 2.09584 A84 3.14117 0.00002 0.00041 -0.00027 0.00014 3.14131 A85 3.14112 0.00001 0.00001 0.00053 0.00053 3.14165 D1 0.00664 -0.00000 0.00002 -0.00006 -0.00004 0.00659 D2 3.12350 -0.00001 0.00017 -0.00034 -0.00017 3.12332 D3 -0.00450 0.00000 0.00006 0.00001 0.00007 -0.00443 D4 3.13245 0.00000 0.00033 0.00006 0.00039 3.13284 D5 -2.81049 0.00002 -0.00244 0.00065 -0.00178 -2.81227 D6 -0.73026 -0.00002 -0.00218 0.00017 -0.00201 -0.73227 D7 1.39089 0.00001 -0.00233 0.00068 -0.00164 1.38924 D8 3.10308 0.00002 0.00083 0.00069 0.00152 3.10459 D9 0.00045 0.00000 -0.00025 0.00014 -0.00012 0.00034 D10 -0.98555 -0.00002 0.00195 -0.00097 0.00098 -0.98457 D11 1.10020 0.00000 0.00203 -0.00068 0.00134 1.10155 D12 -3.12318 -0.00002 0.00209 -0.00094 0.00114 -3.12204 D13 2.10788 -0.00000 0.00329 -0.00029 0.00300 2.11088 D14 -2.08956 0.00002 0.00336 0.00000 0.00337 -2.08619 D15 -0.02976 -0.00000 0.00342 -0.00026 0.00316 -0.02659 D16 -0.00580 0.00001 0.00028 0.00014 0.00042 -0.00539 D17 -3.13942 -0.00000 0.00004 -0.00004 -0.00001 -3.13943 D18 -3.10323 -0.00001 -0.00095 -0.00050 -0.00145 -3.10467 D19 0.04634 -0.00002 -0.00119 -0.00067 -0.00187 0.04447 D20 -0.00676 0.00000 -0.00009 0.00009 -0.00000 -0.00676 D21 -3.12227 0.00000 -0.00025 0.00039 0.00014 -3.12213 D22 0.00322 0.00000 0.00014 -0.00008 0.00006 0.00328 D23 -3.13439 0.00000 -0.00018 0.00001 -0.00017 -3.13456 D24 0.00508 -0.00001 0.00015 -0.00037 -0.00022 0.00485 D25 -3.14159 0.00000 0.00015 0.00008 0.00023 -3.14136 D26 0.00825 -0.00001 -0.00017 -0.00034 -0.00051 0.00774 D27 3.14149 -0.00000 0.00009 -0.00016 -0.00007 3.14142 D28 -0.00843 0.00001 0.00001 0.00046 0.00046 -0.00797 D29 3.13835 0.00000 0.00001 -0.00000 0.00000 3.13835 D30 -0.92275 0.00002 -0.00073 0.00021 -0.00052 -0.92328 D31 1.24529 0.00000 -0.00058 -0.00003 -0.00061 1.24468 D32 -2.98951 0.00002 -0.00065 0.00007 -0.00058 -2.99008 D33 -2.99296 -0.00001 -0.00076 0.00010 -0.00066 -2.99362 D34 -0.82492 -0.00003 -0.00061 -0.00014 -0.00075 -0.82567 D35 1.22347 -0.00002 -0.00068 -0.00004 -0.00071 1.22276 D36 1.17384 0.00000 -0.00067 0.00011 -0.00056 1.17328 D37 -2.94131 -0.00001 -0.00052 -0.00013 -0.00065 -2.94196 D38 -0.89291 -0.00000 -0.00059 -0.00003 -0.00062 -0.89353 D39 1.16763 0.00002 0.00000 0.00027 0.00027 1.16790 D40 -0.91665 -0.00000 -0.00015 0.00004 -0.00012 -0.91677 D41 -3.01774 0.00002 -0.00017 0.00022 0.00004 -3.01770 D42 -3.06427 0.00000 0.00010 -0.00003 0.00007 -3.06420 D43 1.13463 -0.00002 -0.00005 -0.00027 -0.00032 1.13431 D44 -0.96646 -0.00000 -0.00008 -0.00008 -0.00016 -0.96661 D45 -0.95767 0.00000 0.00000 -0.00011 -0.00011 -0.95778 D46 -3.04196 -0.00002 -0.00015 -0.00034 -0.00049 -3.04245 D47 1.14015 -0.00000 -0.00017 -0.00016 -0.00033 1.13981 D48 -3.09431 -0.00002 0.00048 -0.00038 0.00010 -3.09421 D49 0.05152 -0.00002 0.00045 -0.00021 0.00024 0.05176 D50 1.12816 -0.00001 0.00050 -0.00016 0.00034 1.12850 D51 -2.00919 -0.00000 0.00046 0.00001 0.00047 -2.00871 D52 -0.98526 0.00004 0.00035 0.00027 0.00062 -0.98464 D53 2.16057 0.00004 0.00032 0.00044 0.00076 2.16133 D54 1.12635 0.00000 0.00042 -0.00019 0.00023 1.12659 D55 -0.97603 -0.00001 0.00050 -0.00035 0.00015 -0.97587 D56 -3.06508 0.00000 0.00044 -0.00017 0.00028 -3.06481 D57 -1.06915 0.00001 0.00031 0.00004 0.00034 -1.06881 D58 3.11165 0.00000 0.00039 -0.00012 0.00026 3.11192 D59 1.02259 0.00001 0.00033 0.00006 0.00039 1.02298 D60 -3.11743 -0.00000 0.00041 -0.00021 0.00021 -3.11723 D61 1.06337 -0.00001 0.00049 -0.00037 0.00013 1.06350 D62 -1.02569 -0.00000 0.00044 -0.00018 0.00025 -1.02543 D63 1.92289 -0.00001 -0.00143 0.00023 -0.00120 1.92169 D64 -1.24655 -0.00001 -0.00126 -0.00008 -0.00135 -1.24790 D65 -2.18075 0.00001 -0.00144 0.00022 -0.00122 -2.18196 D66 0.93300 0.00000 -0.00127 -0.00009 -0.00136 0.93163 D67 -0.11527 0.00001 -0.00150 0.00038 -0.00112 -0.11638 D68 2.99848 0.00000 -0.00133 0.00006 -0.00126 2.99721 D69 -0.00145 0.00001 -0.00014 0.00014 0.00000 -0.00145 D70 3.14092 0.00000 -0.00013 0.00023 0.00009 3.14101 D71 3.13608 0.00000 -0.00011 -0.00002 -0.00013 3.13595 D72 -0.00474 0.00000 -0.00010 0.00006 -0.00004 -0.00478 D73 3.14138 -0.00000 0.00005 -0.00006 -0.00001 3.14136 D74 0.00819 -0.00000 0.00008 -0.00011 -0.00003 0.00816 D75 0.00375 0.00000 0.00001 0.00010 0.00012 0.00387 D76 -3.12943 0.00000 0.00005 0.00005 0.00010 -3.12933 D77 -3.13862 -0.00000 0.00010 -0.00005 0.00005 -3.13857 D78 0.00294 -0.00000 0.00004 0.00001 0.00005 0.00299 D79 0.00222 -0.00000 0.00009 -0.00013 -0.00004 0.00218 D80 -3.13941 -0.00000 0.00003 -0.00007 -0.00004 -3.13945 D81 -0.00038 -0.00000 0.00008 -0.00018 -0.00011 -0.00049 D82 -3.14087 0.00000 -0.00003 0.00005 0.00002 -3.14085 D83 3.13263 -0.00000 0.00004 -0.00013 -0.00009 3.13254 D84 -0.00786 0.00000 -0.00006 0.00010 0.00004 -0.00782 D85 0.00182 -0.00000 -0.00013 0.00004 -0.00009 0.00172 D86 -3.13464 -0.00000 -0.00042 -0.00001 -0.00044 -3.13508 D87 3.13909 -0.00000 0.00023 -0.00007 0.00016 3.13924 D88 0.00263 -0.00000 -0.00007 -0.00012 -0.00019 0.00244 D89 -3.04258 -0.00001 -0.00237 -0.00090 -0.00327 -3.04585 D90 0.09957 -0.00002 -0.00230 -0.00111 -0.00340 0.09617 D91 0.10350 -0.00001 -0.00274 -0.00079 -0.00353 0.09998 D92 -3.03753 -0.00002 -0.00266 -0.00100 -0.00366 -3.04119 D93 -3.14143 -0.00000 0.00007 -0.00015 -0.00008 -3.14151 D94 0.00150 0.00000 0.00001 0.00004 0.00005 0.00156 D95 0.00019 -0.00000 0.00014 -0.00021 -0.00008 0.00012 D96 -3.14005 -0.00000 0.00007 -0.00002 0.00005 -3.14000 D97 3.14057 0.00001 -0.00016 0.00031 0.00015 3.14072 D98 -0.00238 0.00000 -0.00009 0.00011 0.00002 -0.00236 D99 -0.00211 0.00000 -0.00005 0.00008 0.00003 -0.00209 D100 3.13812 -0.00000 0.00001 -0.00012 -0.00010 3.13802 D101 -3.13639 -0.00000 -0.00006 -0.00021 -0.00027 -3.13665 D102 0.01266 -0.00001 -0.00019 -0.00033 -0.00052 0.01214 D103 0.00465 -0.00000 -0.00013 -0.00000 -0.00014 0.00452 D104 -3.12949 -0.00000 -0.00026 -0.00013 -0.00039 -3.12988 D105 3.13741 0.00000 0.00002 0.00020 0.00022 3.13763 D106 -0.00224 0.00000 0.00001 0.00019 0.00020 -0.00204 D107 -0.00364 0.00000 0.00009 -0.00000 0.00009 -0.00355 D108 3.13990 0.00000 0.00008 -0.00001 0.00007 3.13997 D109 -0.00248 0.00000 0.00009 0.00001 0.00010 -0.00238 D110 -3.14047 -0.00000 -0.00001 -0.00002 -0.00003 -3.14050 D111 3.13177 0.00000 0.00022 0.00013 0.00035 3.13212 D112 -0.00621 0.00000 0.00012 0.00010 0.00022 -0.00599 D113 0.00048 0.00000 -0.00001 0.00001 -0.00001 0.00047 D114 -3.13977 -0.00000 -0.00003 -0.00001 -0.00004 -3.13981 D115 3.14010 0.00000 -0.00000 0.00001 0.00001 3.14011 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00002 -0.00017 D117 -0.00076 -0.00000 -0.00001 -0.00001 -0.00001 -0.00077 D118 -3.14093 -0.00000 -0.00008 0.00001 -0.00006 -3.14099 D119 3.13724 0.00000 0.00009 0.00002 0.00012 3.13736 D120 -0.00293 0.00000 0.00003 0.00004 0.00007 -0.00286 D121 0.00176 -0.00000 -0.00003 -0.00000 -0.00003 0.00173 D122 -3.14127 -0.00000 0.00004 -0.00002 0.00002 -3.14125 D123 -3.14117 0.00000 -0.00002 0.00002 -0.00000 -3.14117 D124 -0.00101 0.00000 0.00005 -0.00000 0.00005 -0.00096 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.019610 0.000006 NO RMS Displacement 0.003282 0.000004 NO Predicted change in Energy=-4.313500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750741 -1.692315 2.572977 2 9 0 -3.565446 -1.118149 1.735943 3 9 0 -6.997542 -1.099618 -1.438967 4 8 0 -0.861555 0.282280 -1.253340 5 7 0 -2.131230 2.035499 0.725067 6 7 0 1.549756 -1.022671 0.234898 7 7 0 -1.829125 2.734311 -0.389239 8 7 0 -3.510394 3.733998 0.728198 9 7 0 8.648949 0.934794 -1.675803 10 6 0 -1.553130 -0.211018 -0.134955 11 6 0 -0.884922 -1.562222 0.266285 12 6 0 -1.430813 0.803943 1.024598 13 6 0 -3.028412 -0.454967 -0.474688 14 6 0 -0.802932 -2.515722 -0.926948 15 6 0 0.478826 -1.380887 0.875632 16 6 0 -3.962249 -0.892633 0.465001 17 6 0 -3.504877 -0.248305 -1.770693 18 6 0 2.650445 -0.966293 1.059231 19 6 0 -5.297055 -1.116422 0.172997 20 6 0 -4.836110 -0.459621 -2.115054 21 6 0 -3.135230 2.641897 1.374855 22 6 0 2.402737 -1.297523 2.368371 23 6 0 -5.711129 -0.890535 -1.130879 24 6 0 3.946030 -0.567204 0.491924 25 6 0 -2.685964 3.741081 -0.343928 26 6 0 5.125337 -0.599085 1.250840 27 6 0 4.013303 -0.141573 -0.842536 28 6 0 6.335208 -0.213469 0.699439 29 6 0 5.218316 0.245626 -1.405662 30 6 0 6.388459 0.212687 -0.635561 31 6 0 7.634557 0.610841 -1.209183 32 1 0 -1.527384 -2.007304 1.032319 33 1 0 -0.373236 1.034776 1.176447 34 1 0 -1.847097 0.405329 1.949718 35 1 0 -0.146769 -2.104425 -1.695411 36 1 0 -1.793816 -2.678026 -1.358743 37 1 0 -0.404271 -3.481876 -0.607076 38 1 0 -1.062890 1.235724 -1.317759 39 1 0 -2.797379 0.080778 -2.523406 40 1 0 -5.985380 -1.454762 0.938226 41 1 0 -5.193633 -0.296157 -3.125385 42 1 0 -3.548086 2.263909 2.299892 43 1 0 3.085391 -1.326342 3.205673 44 1 0 -2.707136 4.502850 -1.111268 45 1 0 5.105156 -0.934275 2.282496 46 1 0 3.102378 -0.118211 -1.429953 47 1 0 7.241544 -0.242831 1.294698 48 1 0 5.259659 0.574936 -2.438515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433933 0.000000 3 F 8.745448 4.675433 0.000000 4 O 4.597741 4.267088 6.292411 0.000000 5 N 5.061336 3.608925 6.180048 2.932566 0.000000 6 N 2.559973 5.331749 8.709997 3.119643 4.810647 7 N 5.918230 4.729974 6.520236 2.774044 1.349549 8 N 7.141803 4.955997 6.341975 4.780921 2.187922 9 N 9.345348 12.847024 15.779975 9.542218 11.099008 10 C 3.851617 2.893538 5.668481 1.404423 2.474000 11 C 2.830750 3.089062 6.362861 2.389978 3.835017 12 C 3.658956 2.959241 6.378179 2.405242 1.448113 13 C 5.010118 2.369621 4.135142 2.417665 2.906333 14 C 3.916806 4.083586 6.375006 2.817585 5.020671 15 C 1.746970 4.143103 7.831511 3.015836 4.301947 16 C 5.224493 1.350408 3.589003 3.734624 3.463267 17 C 6.250033 3.613418 3.610192 2.745237 3.651230 18 C 2.535234 6.254463 9.967067 4.386464 5.655690 19 C 6.532028 2.332653 2.343153 4.864614 4.501315 20 C 7.396626 4.108336 2.353397 4.134013 4.648472 21 C 5.943202 3.801765 6.069101 4.200572 1.340880 22 C 1.710794 6.004277 10.143975 5.125248 5.862281 23 C 7.491138 3.588095 1.339214 4.990877 4.982157 24 C 3.975742 7.633701 11.125357 5.184635 6.615247 25 C 7.059820 5.358308 6.574282 4.014823 2.087939 26 C 4.698967 8.719774 12.427783 6.549091 7.737908 27 C 4.971403 8.064719 11.068527 4.910463 6.704648 28 C 6.073171 9.995786 13.532194 7.473453 8.760084 29 C 6.288435 9.427834 12.289751 6.081889 7.858720 30 C 6.760741 10.318691 13.474146 7.276619 8.818109 31 C 8.185119 11.709109 14.733526 8.502577 10.056916 32 H 2.768158 2.332248 6.070731 3.302993 4.099182 33 H 3.263533 3.890801 7.434881 2.590091 2.072614 34 H 3.396664 2.306385 6.346269 3.353508 2.058629 35 H 4.381152 4.943104 6.928816 2.530357 5.189968 36 H 4.785898 3.892167 5.438434 3.105420 5.164633 37 H 3.827442 4.590204 7.059633 3.846510 5.932826 38 H 5.196200 4.596585 6.378762 0.976597 2.440108 39 H 6.458028 4.491036 4.495633 2.324024 3.849320 40 H 6.935716 2.570163 2.607997 5.837282 5.204020 41 H 8.352016 5.192222 2.596853 4.754582 5.444347 42 H 5.848607 3.428799 6.098453 4.875425 2.130664 43 H 2.446392 6.814477 11.103586 6.168375 6.683451 44 H 7.994413 6.359161 7.064178 4.608640 3.129156 45 H 4.429440 8.689757 12.663014 7.041575 7.975614 46 H 4.902188 7.448668 10.147493 3.988025 6.055842 47 H 6.772409 10.851356 14.524413 8.510490 9.662513 48 H 7.112370 9.908335 12.411374 6.241758 8.171090 6 7 8 9 10 6 N 0.000000 7 N 5.091297 0.000000 8 N 6.962353 2.252710 0.000000 9 N 7.607955 10.709040 12.706863 0.000000 10 C 3.228541 2.969141 4.487657 10.381209 0.000000 11 C 2.493945 4.447632 5.929284 10.044974 1.559887 12 C 3.583844 2.425677 3.605236 10.436038 1.545857 13 C 4.667486 3.408385 4.384823 11.820951 1.533423 14 C 3.018979 5.376342 7.009198 10.089842 2.549845 15 C 1.298365 4.884812 6.488271 8.866967 2.553179 16 C 5.518338 4.293560 4.656088 12.921487 2.574568 17 C 5.492846 3.689520 4.701406 12.211642 2.546830 18 C 1.376306 5.988246 7.756175 6.861238 4.434700 19 C 6.847733 5.212561 5.198748 14.216771 3.864139 20 C 6.827781 4.713979 5.237180 13.564076 3.841947 21 C 6.056208 2.196925 1.323479 12.291769 3.594676 22 C 2.314050 6.462875 7.935457 7.768768 4.805831 23 C 7.389402 5.362787 5.448459 14.485875 4.329268 24 C 2.452680 6.710355 8.611296 5.391891 5.546224 25 C 6.400757 1.322804 1.352476 11.752845 4.116560 26 C 3.741168 7.884537 9.675981 4.830515 6.831760 27 C 2.829534 6.527646 8.607745 4.831367 5.611655 28 C 4.875567 8.748197 10.607506 3.509085 7.932345 29 C 4.214065 7.542751 9.639112 3.509582 6.904759 30 C 5.069206 8.599299 10.594657 2.591015 7.968624 31 C 6.463631 9.733587 11.735309 1.162614 9.286711 32 H 3.327789 4.959313 6.081724 10.933784 2.142390 33 H 2.969428 2.731191 4.162749 9.462830 2.159614 34 H 4.064284 3.300787 3.916465 11.117181 2.193665 35 H 2.788276 5.286754 7.160659 9.306014 2.828049 36 H 4.057015 5.498598 6.958162 11.054607 2.764365 37 H 3.251897 6.381116 7.968676 10.129656 3.498755 38 H 3.786425 1.922246 4.051862 9.723095 1.931948 39 H 5.265304 3.540257 4.942402 11.509396 2.708874 40 H 7.580214 6.048549 5.752642 15.056782 4.726886 41 H 7.569189 5.290571 5.824564 13.972602 4.712026 42 H 6.407325 3.226071 2.152395 12.897301 4.004198 43 H 3.357960 7.318795 8.674635 7.739168 5.824056 44 H 7.103850 2.102370 2.149417 11.916811 4.950300 45 H 4.103820 8.287397 9.921507 5.632053 7.120389 46 H 2.449573 5.791346 7.951470 5.650992 4.833155 47 H 5.841898 9.694125 11.477816 3.491628 8.910174 48 H 4.843847 7.688517 9.844875 3.492637 7.234514 11 12 13 14 15 11 C 0.000000 12 C 2.543968 0.000000 13 C 2.523807 2.526863 0.000000 14 C 1.529604 3.901659 3.066596 0.000000 15 C 1.504659 2.905580 3.870583 2.485971 0.000000 16 C 3.155594 3.098336 1.395212 3.814868 4.486664 17 C 3.569288 3.636292 1.396194 3.626788 4.914842 18 C 3.671882 4.448776 5.904556 4.274512 2.218451 19 C 4.435578 4.400097 2.450257 4.833741 5.824469 20 C 4.743247 4.801048 2.441024 4.680350 6.167778 21 C 4.895654 2.530966 3.608710 6.110560 5.430783 22 C 3.911206 4.573619 6.187912 4.755991 2.436524 23 C 5.069073 5.083152 2.795939 5.174284 6.525494 24 C 4.937517 5.574426 7.042001 5.325651 3.582012 25 C 5.633927 3.474917 4.212029 6.559977 6.143108 26 C 6.166052 6.708411 8.335577 6.600048 4.726738 27 C 5.219228 5.832546 7.058278 5.370273 4.120744 28 C 7.357788 7.839129 9.440036 7.674539 5.974204 29 C 6.581280 7.101324 8.328630 6.641509 5.505689 30 C 7.540935 8.015406 9.441880 7.697092 6.304517 31 C 8.915196 9.338522 10.741244 9.002570 7.714785 32 H 1.094378 2.812916 2.633230 2.149894 2.107565 33 H 2.799039 1.093074 3.463458 4.149090 2.579133 34 H 2.762424 1.089969 2.830788 4.230606 3.123163 35 H 2.164972 4.183996 3.537618 1.090987 2.743199 36 H 2.170673 4.235115 2.692169 1.092996 3.440917 37 H 2.163067 4.699404 4.008219 1.093025 2.718905 38 H 3.220150 2.410070 2.726258 3.780696 3.746266 39 H 3.760228 3.870246 2.130175 3.642569 4.942008 40 H 5.145650 5.084612 3.426306 5.609124 6.464931 41 H 5.627729 5.708888 3.426310 5.388678 7.025779 42 H 5.085989 2.870666 3.919266 6.386959 5.615076 43 H 4.945608 5.448973 7.189085 5.797607 3.496605 44 H 6.480989 4.457896 5.008833 7.274635 6.979720 45 H 6.351414 6.879142 8.601554 6.907026 4.856095 46 H 4.567379 5.236889 6.213898 4.610046 3.713906 47 H 8.296860 8.739478 10.423422 8.649586 6.870600 48 H 7.045513 7.537109 8.579594 6.970797 6.137195 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.639748 6.812633 0.000000 19 C 1.384578 2.782708 7.998169 0.000000 20 C 2.758228 1.391195 8.147473 2.424672 0.000000 21 C 3.742284 4.287701 6.825884 4.499213 4.969092 22 C 6.655809 7.289212 1.372924 8.008699 8.555939 23 C 2.367577 2.385240 8.643971 1.386570 1.385620 24 C 7.915017 7.793404 1.469575 9.264879 9.161544 25 C 4.873866 4.315261 7.252964 5.538984 5.040428 26 C 9.126222 9.150590 2.509312 10.490740 10.515661 27 C 8.116845 7.576008 2.480779 9.416178 8.946093 28 C 10.322492 10.145444 3.778051 11.679127 11.523034 29 C 9.438103 8.744788 3.760108 10.720092 10.104064 30 C 10.467574 9.968908 4.270253 11.788619 11.341598 31 C 11.813095 11.186617 5.698633 13.119468 12.549264 32 H 2.737317 3.855053 4.305658 3.967685 4.821716 33 H 4.135465 4.487662 3.627763 5.466129 5.743209 34 H 2.891877 4.125158 4.785625 4.168294 5.119054 35 H 4.549033 3.837673 4.087518 5.567095 4.987124 36 H 3.348996 3.000163 5.341169 4.130075 3.840427 37 H 4.529099 4.628580 4.293719 5.490285 5.572183 38 H 4.014276 2.893232 4.928268 5.067849 4.212727 39 H 3.351869 1.084170 6.603820 3.866815 2.148304 40 H 2.152438 3.866093 8.650475 1.083439 3.410813 41 H 3.842261 2.165497 8.915697 3.400420 1.084118 42 H 3.674522 4.783592 7.098960 4.359956 5.344940 43 H 7.574207 8.328146 2.219466 8.916647 9.581834 44 H 5.759441 4.862582 7.957781 6.319275 5.492380 45 H 9.247856 9.541046 2.742810 10.615515 10.880833 46 H 7.355238 6.617314 2.668244 8.609085 7.975307 47 H 11.253249 11.175071 4.653712 12.618948 12.551619 48 H 9.778943 8.828408 4.627916 11.005675 10.153792 21 22 23 24 25 21 C 0.000000 22 C 6.868419 0.000000 23 C 5.039051 8.845632 0.000000 24 C 7.824457 2.536961 9.797895 0.000000 25 C 2.089081 7.657608 5.587735 7.952566 0.000000 26 C 8.874475 3.024771 11.098942 1.402760 9.077265 27 C 7.985365 3.773602 9.757492 1.402309 7.759110 28 C 9.914559 4.407362 12.203389 2.424121 9.904979 29 C 9.124424 4.955010 10.991776 2.424921 8.707647 30 C 10.032122 5.214434 12.159871 2.800877 9.740624 31 C 11.260139 6.619115 13.430099 4.229277 10.819437 32 H 4.931285 4.211256 4.840487 5.685436 6.023312 33 H 3.201689 3.816586 6.125657 4.657357 3.870960 34 H 2.644236 4.597398 5.108824 6.052380 4.134217 35 H 6.394138 4.864709 5.723139 4.888608 6.514902 36 H 6.129725 5.779985 4.311889 6.389552 6.559780 37 H 6.991909 4.637238 5.928926 5.350536 7.579346 38 H 3.677239 5.658221 5.114882 5.622702 3.139988 39 H 4.676528 7.271203 3.372316 7.415231 4.261497 40 H 5.009652 8.510613 2.162120 9.980974 6.287038 41 H 5.755115 9.428092 2.144561 9.833200 5.506741 42 H 1.081212 6.935473 5.138041 8.212535 3.148821 43 H 7.602298 1.080705 9.817045 2.946426 8.460909 44 H 3.134840 8.477206 6.173569 8.517059 1.081458 45 H 9.028664 2.728075 11.342180 2.164362 9.458256 46 H 7.375154 4.038259 8.852334 2.146382 7.041199 47 H 10.770586 5.067466 13.193736 3.407356 10.821832 48 H 9.449247 5.896970 11.145209 3.408456 8.805946 26 27 28 29 30 26 C 0.000000 27 C 2.414158 0.000000 28 C 1.384389 2.788207 0.000000 29 C 2.789120 1.385313 2.426863 0.000000 30 C 2.411009 2.410333 1.402380 1.401205 0.000000 31 C 3.716425 3.716723 2.451658 2.451572 1.428400 32 H 6.803641 6.139646 8.071494 7.518239 8.388728 33 H 5.736666 4.970093 6.840239 6.209308 7.048385 34 H 7.078991 6.514605 8.300375 7.823308 8.633954 35 H 6.224270 4.678288 7.164290 5.864370 7.014377 36 H 7.681575 6.357885 8.740205 7.597365 8.707976 37 H 6.506835 5.543286 7.603292 6.793048 7.732515 38 H 6.946825 5.281148 7.803916 6.359369 7.552126 39 H 8.802078 7.018558 9.689038 8.094930 9.378751 40 H 11.148001 10.240568 12.385262 11.571860 12.584477 41 H 11.212683 9.486990 12.147028 10.566914 11.857614 42 H 9.193776 8.534390 10.313988 9.729050 10.562165 43 H 2.917474 4.318877 4.252177 5.318352 5.294710 44 H 9.641417 8.173567 10.357910 9.001301 10.067852 45 H 1.084930 3.403872 2.130413 3.873950 3.387838 46 H 3.392677 1.084154 3.872283 2.147129 3.396893 47 H 2.146433 3.872927 1.084731 3.409397 2.158970 48 H 3.873978 2.148007 3.409566 1.084867 2.157789 31 32 33 34 35 31 C 0.000000 32 H 9.788778 0.000000 33 H 8.366343 3.256852 0.000000 34 H 9.996132 2.600892 1.779443 0.000000 35 H 8.255793 3.058764 4.260685 4.740986 0.000000 36 H 9.986653 2.497605 4.714885 4.522813 1.776268 37 H 9.040775 2.474543 4.856137 4.871274 1.774303 38 H 8.720542 4.031855 2.595586 3.461350 3.484034 39 H 10.527746 4.314644 4.524985 4.584453 3.533613 40 H 13.942049 4.493092 6.144160 4.648488 6.437972 41 H 13.002189 5.801371 6.596467 6.119482 5.548468 42 H 11.836289 4.892162 3.585048 2.543679 6.827426 43 H 6.628615 5.144403 4.653466 5.376388 5.922238 44 H 11.050246 6.954774 4.765319 5.186422 7.110048 45 H 4.580073 6.834100 5.925646 7.087955 6.691466 46 H 4.595748 5.573702 4.494730 6.016110 3.817390 47 H 2.674440 8.948537 7.722120 9.135237 8.184953 48 H 2.674451 8.048515 6.708868 8.354121 6.079526 36 37 38 39 40 36 H 0.000000 37 H 1.772573 0.000000 38 H 3.981630 4.816078 0.000000 39 H 3.158256 4.700191 2.407475 0.000000 40 H 4.933725 6.135628 6.046411 4.950164 0.000000 41 H 4.511439 6.279226 4.762059 2.499299 4.299089 42 H 6.394201 7.165758 4.507856 5.347320 4.650059 43 H 6.816716 5.600101 6.650854 8.331226 9.350759 44 H 7.242954 8.325458 3.663372 4.642951 7.102143 45 H 7.993442 6.722625 7.464283 9.304681 11.183825 46 H 5.525436 4.928281 4.381231 6.003530 9.485883 47 H 9.726698 8.518606 8.830327 10.745353 13.287112 48 H 7.842141 7.203609 6.455026 8.072624 11.915240 41 42 43 44 45 41 H 0.000000 42 H 6.220563 0.000000 43 H 10.473100 7.596931 0.000000 44 H 5.767998 4.166061 9.282717 0.000000 45 H 11.649783 9.225361 2.255088 10.105042 0.000000 46 H 8.469354 7.988424 4.790501 7.430089 4.296436 47 H 13.197485 11.122513 4.701003 11.282127 2.453160 48 H 10.511988 10.143052 6.340280 8.981086 4.958783 46 47 48 46 H 0.000000 47 H 4.957010 0.000000 48 H 2.480224 4.305054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759102 0.0624665 0.0596386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.9346644060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000038 0.000032 -0.000107 Rot= 1.000000 -0.000032 -0.000003 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2852 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1280 571. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043583 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041231 -0.000018601 0.000062548 2 9 -0.000002234 -0.000003710 0.000014026 3 9 0.000009888 0.000004099 -0.000002935 4 8 -0.000078898 0.000050971 0.000015917 5 7 0.000012805 -0.000024046 -0.000036942 6 7 -0.000036074 0.000001258 -0.000013092 7 7 0.000011069 -0.000002021 0.000015252 8 7 -0.000008852 0.000034021 0.000052240 9 7 0.000027910 0.000025846 -0.000016944 10 6 0.000004177 0.000040316 -0.000040926 11 6 0.000008021 -0.000017177 0.000032147 12 6 -0.000009497 -0.000004246 0.000013582 13 6 0.000013257 -0.000011718 0.000088089 14 6 0.000002445 0.000012617 0.000015634 15 6 0.000003749 0.000011098 -0.000085078 16 6 0.000020098 0.000019300 -0.000062586 17 6 -0.000024857 0.000002155 -0.000025599 18 6 0.000053652 0.000004761 0.000024108 19 6 -0.000011490 -0.000005349 -0.000005911 20 6 0.000041772 0.000018602 -0.000011698 21 6 -0.000027639 0.000001149 0.000023891 22 6 -0.000033474 -0.000009536 -0.000028523 23 6 -0.000031552 -0.000015510 0.000031269 24 6 -0.000026698 -0.000002520 -0.000006581 25 6 0.000019069 -0.000037712 -0.000049463 26 6 -0.000020533 -0.000008155 0.000015588 27 6 0.000008992 -0.000015107 0.000015902 28 6 0.000044590 0.000011212 -0.000015290 29 6 -0.000005677 0.000012941 -0.000029484 30 6 -0.000005386 0.000008062 0.000011770 31 6 -0.000031221 -0.000038323 0.000021067 32 1 -0.000008310 0.000005303 -0.000010954 33 1 -0.000004908 0.000004641 -0.000003752 34 1 0.000010347 -0.000007406 -0.000002818 35 1 0.000002250 -0.000001647 -0.000008731 36 1 0.000002209 -0.000002251 -0.000002867 37 1 0.000002803 0.000000695 -0.000002272 38 1 0.000040212 -0.000031010 0.000016728 39 1 -0.000007727 0.000001854 -0.000004553 40 1 0.000002238 0.000000507 0.000000130 41 1 -0.000002047 0.000003053 0.000001738 42 1 0.000005922 -0.000021955 -0.000004366 43 1 -0.000007508 -0.000009092 0.000001393 44 1 -0.000000447 0.000003058 0.000007452 45 1 0.000005815 0.000007959 -0.000011404 46 1 -0.000002331 0.000002707 -0.000001183 47 1 -0.000007225 -0.000001596 -0.000004995 48 1 0.000000062 0.000000504 0.000008477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088089 RMS 0.000023689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068994 RMS 0.000013175 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.76D-07 DEPred=-4.31D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00365 0.00442 0.00688 0.00762 Eigenvalues --- 0.00995 0.01144 0.01274 0.01504 0.01653 Eigenvalues --- 0.01705 0.01741 0.01796 0.01961 0.02035 Eigenvalues --- 0.02073 0.02085 0.02138 0.02144 0.02170 Eigenvalues --- 0.02180 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02218 0.02236 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02506 0.02529 0.02637 Eigenvalues --- 0.02870 0.02939 0.03881 0.04860 0.04913 Eigenvalues --- 0.05392 0.05617 0.05693 0.05804 0.05864 Eigenvalues --- 0.06740 0.07795 0.08334 0.09349 0.12792 Eigenvalues --- 0.14651 0.15951 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16028 0.16073 0.16410 0.16977 Eigenvalues --- 0.17679 0.18920 0.19721 0.21982 0.22313 Eigenvalues --- 0.22623 0.23161 0.23386 0.23631 0.24103 Eigenvalues --- 0.24307 0.24711 0.24826 0.24930 0.24998 Eigenvalues --- 0.25002 0.25149 0.25447 0.25752 0.25994 Eigenvalues --- 0.26744 0.27777 0.29035 0.29511 0.30418 Eigenvalues --- 0.31812 0.33086 0.33315 0.34116 0.34434 Eigenvalues --- 0.34447 0.34496 0.34587 0.34779 0.35044 Eigenvalues --- 0.35348 0.35403 0.35413 0.35475 0.35486 Eigenvalues --- 0.35534 0.35618 0.35837 0.35873 0.36014 Eigenvalues --- 0.36177 0.41126 0.41678 0.41820 0.42404 Eigenvalues --- 0.42944 0.43128 0.45118 0.45585 0.46344 Eigenvalues --- 0.46746 0.46885 0.47568 0.47623 0.47688 Eigenvalues --- 0.48164 0.48433 0.49068 0.49663 0.52295 Eigenvalues --- 0.53236 0.54156 0.55647 0.56952 0.60682 Eigenvalues --- 0.62982 0.65300 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.56807183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17776 0.25062 -0.33473 -0.23579 0.04440 RFO-DIIS coefs: 0.02623 0.03022 0.01085 0.01109 0.01934 Iteration 1 RMS(Cart)= 0.00153088 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 0.00006 0.00012 0.00010 0.00022 3.30151 R2 3.23293 -0.00003 -0.00002 -0.00006 -0.00008 3.23285 R3 2.55190 0.00001 0.00002 0.00001 0.00003 2.55193 R4 2.53075 -0.00001 -0.00006 0.00001 -0.00005 2.53070 R5 2.65398 -0.00004 -0.00007 -0.00000 -0.00007 2.65390 R6 1.84550 -0.00004 0.00001 -0.00006 -0.00004 1.84546 R7 2.55028 -0.00001 -0.00007 0.00002 -0.00005 2.55023 R8 2.73654 -0.00004 -0.00002 -0.00003 -0.00005 2.73649 R9 2.53390 0.00001 0.00008 -0.00003 0.00004 2.53394 R10 2.45355 -0.00001 -0.00000 -0.00001 -0.00002 2.45354 R11 2.60084 0.00004 0.00005 0.00003 0.00008 2.60092 R12 2.49974 -0.00001 0.00000 -0.00001 -0.00001 2.49972 R13 2.50101 0.00001 -0.00005 0.00007 0.00002 2.50103 R14 2.55581 0.00005 0.00004 0.00005 0.00008 2.55589 R15 2.19702 0.00004 0.00003 0.00001 0.00004 2.19706 R16 2.94776 0.00003 0.00012 0.00000 0.00012 2.94788 R17 2.92125 -0.00005 0.00007 -0.00014 -0.00006 2.92118 R18 2.89775 -0.00001 0.00017 -0.00018 -0.00001 2.89774 R19 2.89053 -0.00001 0.00004 -0.00007 -0.00004 2.89050 R20 2.84339 -0.00000 -0.00000 -0.00001 -0.00001 2.84338 R21 2.06807 -0.00000 -0.00008 0.00005 -0.00002 2.06805 R22 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06560 R23 2.05974 -0.00001 -0.00005 0.00002 -0.00003 2.05972 R24 2.63657 -0.00003 0.00005 -0.00012 -0.00007 2.63650 R25 2.63842 0.00003 0.00007 0.00001 0.00008 2.63850 R26 2.06167 0.00000 0.00002 -0.00000 0.00002 2.06168 R27 2.06546 -0.00000 -0.00004 0.00002 -0.00002 2.06544 R28 2.06552 0.00000 -0.00002 0.00002 -0.00000 2.06551 R29 2.61647 0.00001 -0.00004 0.00004 0.00000 2.61647 R30 2.62898 -0.00002 -0.00003 -0.00002 -0.00005 2.62892 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59445 -0.00001 -0.00002 -0.00000 -0.00002 2.59443 R33 2.77709 -0.00001 0.00004 -0.00005 -0.00001 2.77708 R34 2.62024 -0.00001 0.00005 -0.00004 0.00000 2.62024 R35 2.04740 -0.00000 0.00002 -0.00002 0.00000 2.04740 R36 2.61844 0.00002 0.00002 0.00003 0.00005 2.61850 R37 2.04869 -0.00000 0.00003 -0.00002 0.00001 2.04870 R38 2.04319 -0.00000 -0.00003 0.00001 -0.00002 2.04318 R39 2.04224 -0.00000 0.00001 -0.00002 -0.00000 2.04223 R40 2.65083 0.00001 0.00005 -0.00001 0.00004 2.65087 R41 2.64998 -0.00001 0.00012 -0.00010 0.00002 2.65000 R42 2.04366 0.00000 -0.00002 0.00002 -0.00000 2.04366 R43 2.61612 0.00003 -0.00003 0.00007 0.00004 2.61616 R44 2.05022 -0.00001 -0.00003 -0.00002 -0.00004 2.05018 R45 2.61786 0.00001 -0.00006 0.00004 -0.00001 2.61785 R46 2.04875 0.00000 -0.00004 0.00003 -0.00001 2.04874 R47 2.65011 -0.00001 0.00008 -0.00007 0.00000 2.65012 R48 2.04984 -0.00001 0.00000 -0.00002 -0.00002 2.04983 R49 2.64789 0.00001 0.00004 -0.00002 0.00003 2.64792 R50 2.05010 -0.00001 0.00002 -0.00003 -0.00002 2.05008 R51 2.69929 -0.00001 -0.00008 0.00003 -0.00005 2.69923 A1 1.56376 -0.00001 -0.00003 -0.00002 -0.00005 1.56371 A2 1.86913 0.00002 -0.00018 0.00025 0.00007 1.86920 A3 2.09773 -0.00002 0.00002 0.00001 0.00004 2.09777 A4 1.91088 0.00002 0.00006 -0.00005 0.00001 1.91089 A5 2.27382 0.00000 -0.00006 0.00004 -0.00002 2.27380 A6 1.95560 -0.00000 -0.00001 0.00001 -0.00000 1.95560 A7 1.79345 -0.00000 -0.00015 0.00016 0.00000 1.79345 A8 1.79143 -0.00001 -0.00016 0.00011 -0.00005 1.79138 A9 1.87355 0.00002 -0.00017 0.00025 0.00008 1.87364 A10 1.90472 -0.00001 -0.00005 0.00009 0.00005 1.90476 A11 1.93179 -0.00001 0.00003 -0.00005 -0.00002 1.93177 A12 1.91973 -0.00000 -0.00005 -0.00005 -0.00010 1.91963 A13 1.90849 0.00000 0.00009 -0.00011 -0.00002 1.90847 A14 1.92492 0.00000 0.00013 -0.00013 0.00001 1.92492 A15 1.94150 0.00002 0.00002 0.00004 0.00006 1.94156 A16 1.96929 0.00001 -0.00007 0.00009 0.00002 1.96931 A17 1.85549 -0.00001 -0.00005 -0.00004 -0.00009 1.85540 A18 1.92033 -0.00003 -0.00004 -0.00010 -0.00013 1.92020 A19 1.90074 0.00000 0.00009 -0.00008 0.00002 1.90075 A20 1.87300 0.00001 0.00005 0.00008 0.00013 1.87313 A21 1.94438 -0.00007 0.00003 -0.00016 -0.00012 1.94426 A22 1.89347 0.00001 0.00002 -0.00002 0.00000 1.89347 A23 1.87743 0.00003 -0.00008 0.00015 0.00007 1.87750 A24 1.89591 0.00002 0.00004 -0.00002 0.00002 1.89592 A25 1.94585 0.00002 -0.00001 0.00002 0.00001 1.94587 A26 1.90587 -0.00001 -0.00001 0.00003 0.00002 1.90589 A27 2.14674 0.00004 0.00013 0.00000 0.00014 2.14688 A28 2.10648 -0.00002 -0.00007 -0.00001 -0.00008 2.10640 A29 2.02996 -0.00001 -0.00007 0.00000 -0.00006 2.02990 A30 1.92486 0.00001 0.00008 -0.00001 0.00007 1.92493 A31 1.93067 0.00000 -0.00003 0.00004 0.00002 1.93068 A32 1.92012 -0.00001 -0.00005 -0.00002 -0.00006 1.92006 A33 1.89966 -0.00000 0.00000 0.00001 0.00001 1.89967 A34 1.89653 -0.00000 0.00001 -0.00003 -0.00002 1.89651 A35 1.89127 -0.00000 -0.00001 0.00000 -0.00001 1.89125 A36 1.98261 -0.00001 0.00000 -0.00001 -0.00001 1.98260 A37 2.10954 -0.00000 0.00003 -0.00004 -0.00000 2.10954 A38 2.19073 0.00001 -0.00004 0.00004 0.00001 2.19074 A39 2.08242 0.00000 0.00007 -0.00007 0.00000 2.08242 A40 2.04291 -0.00002 -0.00011 0.00005 -0.00006 2.04285 A41 2.15786 0.00002 0.00004 0.00003 0.00006 2.15792 A42 2.13393 0.00001 0.00004 -0.00001 0.00003 2.13395 A43 2.05634 0.00001 -0.00002 0.00005 0.00003 2.05637 A44 2.09289 -0.00001 -0.00002 -0.00003 -0.00006 2.09284 A45 2.00088 -0.00001 -0.00001 -0.00002 -0.00003 2.00085 A46 2.07712 -0.00000 0.00008 -0.00007 0.00001 2.07713 A47 2.20518 0.00001 -0.00007 0.00010 0.00003 2.20521 A48 2.04866 0.00000 0.00001 -0.00001 0.00000 2.04866 A49 2.11063 -0.00000 0.00003 -0.00002 0.00001 2.11064 A50 2.12389 0.00000 -0.00004 0.00002 -0.00002 2.12388 A51 2.06656 0.00000 -0.00000 0.00002 0.00002 2.06658 A52 2.12157 0.00000 0.00002 -0.00001 0.00001 2.12158 A53 2.09505 -0.00000 -0.00002 -0.00000 -0.00003 2.09502 A54 1.92693 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0.00000 0.00005 0.00006 -3.06415 D43 1.13431 0.00001 -0.00006 0.00018 0.00012 1.13443 D44 -0.96661 0.00000 -0.00008 0.00015 0.00007 -0.96654 D45 -0.95778 -0.00000 0.00017 -0.00020 -0.00003 -0.95780 D46 -3.04245 0.00001 0.00011 -0.00007 0.00004 -3.04241 D47 1.13981 0.00000 0.00009 -0.00010 -0.00001 1.13980 D48 -3.09421 0.00001 0.00040 -0.00013 0.00027 -3.09394 D49 0.05176 0.00001 0.00029 0.00015 0.00044 0.05220 D50 1.12850 -0.00001 0.00053 -0.00034 0.00019 1.12869 D51 -2.00871 -0.00000 0.00042 -0.00006 0.00036 -2.00835 D52 -0.98464 -0.00000 0.00044 -0.00012 0.00032 -0.98432 D53 2.16133 -0.00000 0.00034 0.00016 0.00049 2.16182 D54 1.12659 0.00000 0.00021 -0.00023 -0.00002 1.12657 D55 -0.97587 0.00000 0.00017 -0.00026 -0.00008 -0.97596 D56 -3.06481 0.00000 0.00024 -0.00027 -0.00004 -3.06484 D57 -1.06881 -0.00000 0.00030 -0.00029 0.00001 -1.06880 D58 3.11192 -0.00001 0.00027 -0.00032 -0.00006 3.11186 D59 1.02298 -0.00000 0.00033 -0.00034 -0.00001 1.02297 D60 -3.11723 0.00000 0.00022 -0.00030 -0.00008 -3.11730 D61 1.06350 -0.00000 0.00018 -0.00033 -0.00015 1.06336 D62 -1.02543 -0.00000 0.00024 -0.00034 -0.00010 -1.02553 D63 1.92169 0.00000 -0.00032 0.00032 -0.00001 1.92168 D64 -1.24790 -0.00000 -0.00036 0.00009 -0.00027 -1.24817 D65 -2.18196 0.00001 -0.00037 0.00036 -0.00001 -2.18198 D66 0.93163 0.00001 -0.00041 0.00014 -0.00027 0.93136 D67 -0.11638 0.00000 -0.00025 0.00026 0.00001 -0.11638 D68 2.99721 -0.00000 -0.00029 0.00004 -0.00025 2.99696 D69 -0.00145 0.00000 0.00002 0.00012 0.00014 -0.00131 D70 3.14101 0.00000 -0.00004 0.00023 0.00018 3.14120 D71 3.13595 0.00000 0.00012 -0.00015 -0.00002 3.13592 D72 -0.00478 0.00000 0.00006 -0.00004 0.00002 -0.00476 D73 3.14136 -0.00000 0.00006 -0.00019 -0.00012 3.14124 D74 0.00816 -0.00000 0.00005 -0.00016 -0.00011 0.00805 D75 0.00387 -0.00000 -0.00004 0.00007 0.00003 0.00390 D76 -3.12933 0.00000 -0.00005 0.00010 0.00005 -3.12929 D77 -3.13857 -0.00000 -0.00010 0.00011 0.00001 -3.13856 D78 0.00299 -0.00000 -0.00007 0.00011 0.00003 0.00302 D79 0.00218 -0.00000 -0.00004 0.00000 -0.00003 0.00214 D80 -3.13945 -0.00000 -0.00001 0.00000 -0.00001 -3.13946 D81 -0.00049 -0.00000 0.00000 -0.00007 -0.00007 -0.00056 D82 -3.14085 0.00000 0.00004 -0.00003 0.00001 -3.14084 D83 3.13254 -0.00000 0.00002 -0.00010 -0.00008 3.13246 D84 -0.00782 -0.00000 0.00005 -0.00006 -0.00000 -0.00782 D85 0.00172 0.00000 0.00015 -0.00013 0.00002 0.00174 D86 -3.13508 -0.00000 -0.00011 -0.00013 -0.00024 -3.13531 D87 3.13924 0.00000 0.00010 0.00004 0.00014 3.13938 D88 0.00244 -0.00000 -0.00016 0.00004 -0.00012 0.00233 D89 -3.04585 -0.00001 -0.00126 -0.00057 -0.00183 -3.04768 D90 0.09617 -0.00001 -0.00129 -0.00062 -0.00191 0.09426 D91 0.09998 -0.00001 -0.00120 -0.00075 -0.00195 0.09802 D92 -3.04119 -0.00001 -0.00124 -0.00079 -0.00203 -3.04322 D93 -3.14151 -0.00000 -0.00005 0.00002 -0.00003 -3.14154 D94 0.00156 -0.00000 -0.00001 0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00008 0.00003 -0.00005 0.00007 D96 -3.14000 -0.00000 -0.00003 0.00000 -0.00003 -3.14003 D97 3.14072 0.00000 0.00007 0.00001 0.00008 3.14080 D98 -0.00236 0.00000 0.00002 0.00003 0.00005 -0.00231 D99 -0.00209 -0.00000 0.00003 -0.00004 -0.00001 -0.00209 D100 3.13802 0.00000 -0.00001 -0.00001 -0.00003 3.13799 D101 -3.13665 -0.00000 -0.00009 -0.00007 -0.00016 -3.13681 D102 0.01214 -0.00000 -0.00019 -0.00012 -0.00031 0.01183 D103 0.00452 -0.00000 -0.00006 -0.00002 -0.00008 0.00444 D104 -3.12988 -0.00000 -0.00016 -0.00007 -0.00023 -3.13011 D105 3.13763 0.00000 0.00008 0.00005 0.00013 3.13775 D106 -0.00204 0.00000 0.00006 0.00006 0.00012 -0.00192 D107 -0.00355 0.00000 0.00005 0.00000 0.00005 -0.00350 D108 3.13997 0.00000 0.00003 0.00001 0.00004 3.14001 D109 -0.00238 0.00000 0.00004 -0.00000 0.00004 -0.00235 D110 -3.14050 0.00000 -0.00001 0.00001 -0.00001 -3.14051 D111 3.13212 0.00000 0.00014 0.00005 0.00019 3.13231 D112 -0.00599 0.00000 0.00009 0.00006 0.00014 -0.00585 D113 0.00047 0.00000 -0.00001 0.00004 0.00002 0.00049 D114 -3.13981 -0.00000 -0.00002 -0.00001 -0.00003 -3.13984 D115 3.14011 0.00000 0.00001 0.00003 0.00003 3.14014 D116 -0.00017 -0.00000 0.00000 -0.00002 -0.00002 -0.00019 D117 -0.00077 0.00000 -0.00000 0.00004 0.00004 -0.00074 D118 -3.14099 0.00000 -0.00003 0.00006 0.00003 -3.14096 D119 3.13736 0.00000 0.00005 0.00003 0.00008 3.13744 D120 -0.00286 0.00000 0.00002 0.00006 0.00008 -0.00278 D121 0.00173 -0.00000 -0.00001 -0.00006 -0.00007 0.00166 D122 -3.14125 -0.00000 0.00002 -0.00008 -0.00006 -3.14131 D123 -3.14117 -0.00000 -0.00001 -0.00001 -0.00001 -3.14118 D124 -0.00096 -0.00000 0.00002 -0.00003 -0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008985 0.000006 NO RMS Displacement 0.001531 0.000004 NO Predicted change in Energy=-1.649886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751120 -1.691929 2.573263 2 9 0 -3.566507 -1.118088 1.735471 3 9 0 -6.996749 -1.100351 -1.441423 4 8 0 -0.861392 0.283378 -1.252313 5 7 0 -2.132211 2.035412 0.726186 6 7 0 1.549825 -1.022423 0.234945 7 7 0 -1.830106 2.734501 -0.387914 8 7 0 -3.510912 3.734334 0.730183 9 7 0 8.648902 0.933688 -1.677285 10 6 0 -1.553238 -0.210496 -0.134398 11 6 0 -0.884893 -1.561746 0.266707 12 6 0 -1.431600 0.803971 1.025613 13 6 0 -3.028327 -0.454658 -0.474789 14 6 0 -0.802858 -2.515190 -0.926543 15 6 0 0.478938 -1.380414 0.875858 16 6 0 -3.962602 -0.892586 0.464289 17 6 0 -3.504148 -0.248077 -1.771090 18 6 0 2.650657 -0.966079 1.059160 19 6 0 -5.297184 -1.116742 0.171539 20 6 0 -4.835110 -0.459683 -2.116208 21 6 0 -3.135983 2.641847 1.376340 22 6 0 2.403053 -1.297230 2.368330 23 6 0 -5.710607 -0.890908 -1.132556 24 6 0 3.946224 -0.567249 0.491647 25 6 0 -2.686776 3.741388 -0.342225 26 6 0 5.125296 -0.597126 1.251048 27 6 0 4.013758 -0.144005 -0.843570 28 6 0 6.335193 -0.211954 0.699340 29 6 0 5.218754 0.242758 -1.407018 30 6 0 6.388650 0.211745 -0.636435 31 6 0 7.634751 0.609372 -1.210346 32 1 0 -1.527339 -2.006859 1.032719 33 1 0 -0.374148 1.035034 1.177944 34 1 0 -1.848131 0.404879 1.950400 35 1 0 -0.146771 -2.103864 -1.695068 36 1 0 -1.793736 -2.677637 -1.358273 37 1 0 -0.404068 -3.481283 -0.606656 38 1 0 -1.062599 1.236855 -1.316290 39 1 0 -2.796337 0.081170 -2.523434 40 1 0 -5.985849 -1.455293 0.936368 41 1 0 -5.192105 -0.296291 -3.126743 42 1 0 -3.548767 2.263473 2.301241 43 1 0 3.085813 -1.326261 3.205536 44 1 0 -2.707866 4.503394 -1.109330 45 1 0 5.104949 -0.930229 2.283353 46 1 0 3.103014 -0.122166 -1.431318 47 1 0 7.241325 -0.239745 1.294969 48 1 0 5.260292 0.570181 -2.440451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435436 0.000000 3 F 8.746265 4.675418 0.000000 4 O 4.597506 4.267154 6.292304 0.000000 5 N 5.061459 3.608382 6.180233 2.932416 0.000000 6 N 2.560059 5.332690 8.709777 3.119458 4.811347 7 N 5.918157 4.729301 6.519983 2.773733 1.349523 8 N 7.141862 4.955774 6.343589 4.781144 2.187960 9 N 9.345373 12.848070 15.779080 9.541970 11.100580 10 C 3.851771 2.893680 5.668507 1.404385 2.473847 11 C 2.830846 3.089524 6.362813 2.390075 3.834902 12 C 3.659098 2.959059 6.378369 2.405224 1.448089 13 C 5.010557 2.369604 4.135176 2.417612 2.906169 14 C 3.916791 4.083622 6.374258 2.818073 5.020625 15 C 1.747086 4.144077 7.831611 3.015593 4.302136 16 C 5.225505 1.350424 3.589005 3.734584 3.462960 17 C 6.250233 3.613415 3.610168 2.745129 3.651427 18 C 2.535273 6.255688 9.967116 4.386176 5.656470 19 C 6.533077 2.332623 2.343168 4.864560 4.501196 20 C 7.396995 4.108318 2.353397 4.133871 4.648695 21 C 5.943383 3.801504 6.070367 4.200709 1.340903 22 C 1.710751 6.005684 10.144420 5.124839 5.862744 23 C 7.491905 3.588085 1.339189 4.990810 4.982288 24 C 3.975767 7.634897 11.125180 5.184413 6.616361 25 C 7.059754 5.357728 6.574690 4.014738 2.087917 26 C 4.698964 8.720866 12.427656 6.548475 7.738032 27 C 4.971482 8.066022 11.068121 4.910887 6.707230 28 C 6.073203 9.996915 13.531918 7.472960 8.760612 29 C 6.288514 9.429100 12.289168 6.082249 7.861352 30 C 6.760761 10.319861 13.473623 7.276506 8.819726 31 C 8.185112 11.710257 14.732866 8.502498 10.058692 32 H 2.768362 2.332805 6.071045 3.303035 4.098754 33 H 3.263353 3.890749 7.435039 2.590085 2.072590 34 H 3.397155 2.306174 6.346531 3.353474 2.058651 35 H 4.381159 4.943172 6.927740 2.530937 5.190188 36 H 4.785905 3.891807 5.437471 3.106140 5.164530 37 H 3.827288 4.590345 7.058974 3.846907 5.932695 38 H 5.195765 4.596581 6.379055 0.976574 2.439974 39 H 6.457914 4.491064 4.495576 2.323930 3.849695 40 H 6.937014 2.570115 2.608026 5.837240 5.203819 41 H 8.352233 5.192209 2.596836 4.754428 5.444708 42 H 5.848779 3.428609 6.100117 4.875501 2.130597 43 H 2.446278 6.815995 11.104204 6.167964 6.683996 44 H 7.994254 6.358554 7.064472 4.608519 3.129126 45 H 4.429454 8.690777 12.663096 7.040667 7.974728 46 H 4.902268 7.450028 10.147028 3.989113 6.059501 47 H 6.772417 10.852407 14.524160 8.509777 9.662454 48 H 7.112461 9.909639 12.410632 6.242510 8.174569 6 7 8 9 10 6 N 0.000000 7 N 5.091794 0.000000 8 N 6.962977 2.252757 0.000000 9 N 7.607884 10.710510 12.708289 0.000000 10 C 3.228721 2.968828 4.487948 10.381393 0.000000 11 C 2.493938 4.447438 5.929524 10.044877 1.559951 12 C 3.584657 2.425658 3.605252 10.437386 1.545822 13 C 4.667499 3.407935 4.385488 11.820794 1.533417 14 C 3.018696 5.376301 7.009625 10.089309 2.549936 15 C 1.298355 4.884807 6.488511 8.866901 2.553246 16 C 5.518724 4.292965 4.656513 12.921752 2.574628 17 C 5.492397 3.689358 4.702766 12.210733 2.546806 18 C 1.376349 5.988786 7.756742 6.861209 4.434887 19 C 6.847952 5.212071 5.199595 14.216742 3.864196 20 C 6.827297 4.713795 5.238819 13.562917 3.841920 21 C 6.056934 2.196928 1.323488 12.293330 3.594895 22 C 2.314054 6.463078 7.935688 7.768825 4.805921 23 C 7.389265 5.362497 5.449892 14.485213 4.329318 24 C 2.452715 6.711273 8.612166 5.391870 5.546467 25 C 6.401235 1.322797 1.352518 11.754283 4.116490 26 C 3.741302 7.884387 9.675584 4.830562 6.831674 27 C 2.829449 6.530251 8.610393 4.831259 5.612379 28 C 4.875682 8.748476 10.607541 3.509144 7.932369 29 C 4.213996 7.545448 9.641877 3.509466 6.905423 30 C 5.069191 8.600814 10.596112 2.591006 7.968934 31 C 6.463586 9.735301 11.736985 1.162633 9.287033 32 H 3.327836 4.958867 6.081725 10.933747 2.142370 33 H 2.970530 2.731284 4.162451 9.464568 2.159593 34 H 4.065228 3.300785 3.916509 11.118788 2.193635 35 H 2.787993 5.286970 7.161274 9.305423 2.828194 36 H 4.056781 5.498560 6.958715 11.054055 2.764506 37 H 3.251459 6.381019 7.968987 10.128894 3.498809 38 H 3.786215 1.921950 4.052121 9.722936 1.931948 39 H 5.264570 3.540369 4.943910 11.508095 2.708848 40 H 7.580617 6.048000 5.753265 15.057037 4.726955 41 H 7.568476 5.290550 5.826511 13.970943 4.711989 42 H 6.407990 3.226023 2.152462 12.898843 4.004372 43 H 3.357974 7.319080 8.674894 7.739333 5.824164 44 H 7.104201 2.102352 2.149451 11.918119 4.950194 45 H 4.104069 8.286188 9.919856 5.632092 7.120042 46 H 2.449345 5.795250 7.955419 5.650859 4.834303 47 H 5.842037 9.693765 11.477058 3.491778 8.910010 48 H 4.843728 7.692264 9.848796 3.492455 7.235435 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523840 2.526834 0.000000 14 C 1.529585 3.901674 3.066363 0.000000 15 C 1.504653 2.905877 3.870682 2.485833 0.000000 16 C 3.155806 3.098283 1.395177 3.814609 4.487165 17 C 3.569151 3.636455 1.396236 3.626296 4.914620 18 C 3.671909 4.449610 5.904694 4.274287 2.218476 19 C 4.435696 4.400149 2.450267 4.833261 5.824876 20 C 4.743105 4.801223 2.441054 4.679686 6.167602 21 C 4.895803 2.530952 3.609240 6.110791 5.431088 22 C 3.911186 4.574112 6.188145 4.755784 2.436516 23 C 5.069071 5.083326 2.795997 5.173658 6.525628 24 C 4.937541 5.575515 7.042090 5.325366 3.582029 25 C 5.633899 3.474891 4.212011 6.560133 6.143153 26 C 6.166181 6.708710 8.335489 6.600294 4.726833 27 C 5.219146 5.834761 7.058574 5.369282 4.120691 28 C 7.357904 7.839748 9.439968 7.674644 5.974294 29 C 6.581192 7.103511 8.328852 6.640552 5.505639 30 C 7.540912 8.016823 9.441910 7.696630 6.304498 31 C 8.915142 9.340027 10.741249 9.002037 7.714736 32 H 1.094366 2.812468 2.633414 2.149880 2.107649 33 H 2.799014 1.093069 3.463434 4.149307 2.579419 34 H 2.762294 1.089955 2.830761 4.230390 3.123646 35 H 2.165012 4.184304 3.537276 1.090995 2.743092 36 H 2.170660 4.235050 2.691912 1.092986 3.440810 37 H 2.163001 4.699311 4.008064 1.093022 2.718676 38 H 3.220191 2.409992 2.726432 3.781165 3.745925 39 H 3.760011 3.870489 2.130230 3.642129 4.941543 40 H 5.145827 5.084626 3.426306 5.608674 6.465504 41 H 5.627517 5.709118 3.426350 5.387938 7.025444 42 H 5.086046 2.870499 3.919878 6.387036 5.615339 43 H 4.945571 5.449493 7.189380 5.797361 3.496588 44 H 6.480944 4.457866 5.008754 7.274819 6.979677 45 H 6.351683 6.878651 8.601377 6.907801 4.856304 46 H 4.567174 5.239940 6.214406 4.608383 3.713762 47 H 8.297012 8.739652 10.423242 8.649950 6.870710 48 H 7.045361 7.539873 8.579937 6.969448 6.137106 16 17 18 19 20 16 C 0.000000 17 C 2.371179 0.000000 18 C 6.640367 6.812302 0.000000 19 C 1.384578 2.782689 7.998672 0.000000 20 C 2.758195 1.391166 8.147153 2.424670 0.000000 21 C 3.742640 4.288767 6.826634 4.499925 4.970354 22 C 6.656626 7.289070 1.372915 8.009502 8.555908 23 C 2.367580 2.385251 8.644074 1.386572 1.385649 24 C 7.915563 7.792939 1.469568 9.265258 9.161021 25 C 4.873593 4.315737 7.253436 5.538917 5.040967 26 C 9.126674 9.149997 2.509340 10.491112 10.515084 27 C 8.117462 7.575621 2.480772 9.416491 8.945486 28 C 10.322941 10.144800 3.778092 11.679444 11.522341 29 C 9.438649 8.744282 3.760111 10.720309 10.103294 30 C 10.468026 9.968266 4.270234 11.788826 11.340781 31 C 11.813504 11.185916 5.698587 13.119604 12.548342 32 H 2.737741 3.855182 4.305760 3.968082 4.821913 33 H 4.135460 4.487769 3.628775 5.466194 5.743326 34 H 2.891873 4.125316 4.786745 4.168410 5.119259 35 H 4.548691 3.836887 4.087289 5.566452 4.986102 36 H 3.348450 2.999781 5.340977 4.129270 3.839758 37 H 4.528956 4.628177 4.293313 5.489920 5.571619 38 H 4.014350 2.893619 4.927875 5.068014 4.213069 39 H 3.351845 1.084169 6.603140 3.866796 2.148244 40 H 2.152447 3.866076 8.651222 1.083440 3.410816 41 H 3.842233 2.165484 8.915117 3.400418 1.084123 42 H 3.675100 4.784742 7.099693 4.361014 5.346411 43 H 7.575135 8.328077 2.219465 8.917605 9.581907 44 H 5.759100 4.862969 7.958094 6.319107 5.492823 45 H 9.248292 9.540460 2.742897 10.615975 10.880364 46 H 7.355937 6.617091 2.668201 8.609394 7.974761 47 H 11.253631 11.174344 4.653750 12.619248 12.550887 48 H 9.779518 8.827966 4.627911 11.005839 10.152974 21 22 23 24 25 21 C 0.000000 22 C 6.868864 0.000000 23 C 5.040199 8.846060 0.000000 24 C 7.825512 2.536965 9.797816 0.000000 25 C 2.089077 7.657751 5.588054 7.953389 0.000000 26 C 8.874422 3.024744 11.098859 1.402780 9.076877 27 C 7.987977 3.773673 9.757288 1.402320 7.761752 28 C 9.914922 4.407390 12.203202 2.424158 9.905035 29 C 9.127120 4.955097 10.991427 2.424948 8.710431 30 C 10.033707 5.214461 12.159523 2.800865 9.742089 31 C 11.261909 6.619118 13.429649 4.229237 10.821140 32 H 4.931153 4.211343 4.840816 5.685519 6.023048 33 H 3.201397 3.816978 6.125803 4.658748 3.870855 34 H 2.644264 4.598304 5.109051 6.053722 4.134217 35 H 6.394584 4.864511 5.722234 4.888304 6.515273 36 H 6.129979 5.779803 4.311059 6.389294 6.560012 37 H 6.992020 4.636869 5.928404 5.350038 7.579423 38 H 3.677388 5.657628 5.115185 5.622432 3.139975 39 H 4.677677 7.270695 3.372307 7.414398 4.262261 40 H 5.010177 8.511708 2.162114 9.981607 6.286826 41 H 5.756566 9.427838 2.144574 9.832356 5.507546 42 H 1.081203 6.935940 5.139517 8.213557 3.148837 43 H 7.602801 1.080703 9.817616 2.946455 8.461115 44 H 3.134836 8.477196 6.173774 8.517716 1.081456 45 H 9.027478 2.728031 11.342232 2.164395 9.456672 46 H 7.378875 4.038322 8.852127 2.146368 7.045201 47 H 10.770269 5.067470 13.193537 3.407384 10.821137 48 H 9.452889 5.897069 11.144774 3.408478 8.809937 26 27 28 29 30 26 C 0.000000 27 C 2.414179 0.000000 28 C 1.384410 2.788234 0.000000 29 C 2.789167 1.385306 2.426921 0.000000 30 C 2.411001 2.410306 1.402381 1.401220 0.000000 31 C 3.716378 3.716677 2.451597 2.451556 1.428373 32 H 6.803864 6.139580 8.071693 7.518168 8.388752 33 H 5.737000 4.972964 6.841001 6.212107 7.050192 34 H 7.079674 6.516846 8.301351 7.825560 8.635599 35 H 6.224512 4.677189 7.164382 5.863314 7.013877 36 H 7.681802 6.356980 8.740300 7.596453 8.707526 37 H 6.507173 5.541727 7.603406 6.791553 7.731776 38 H 6.945844 5.282011 7.803149 6.360177 7.552096 39 H 8.801084 7.017837 9.687984 8.094082 9.377729 40 H 11.148678 10.241084 12.385886 11.572293 12.584949 41 H 11.211794 9.485989 12.145972 10.565699 11.856374 42 H 9.193764 8.536837 10.314383 9.731592 10.563701 43 H 2.917388 4.319036 4.252196 5.318544 5.294803 44 H 9.640805 8.176135 10.357737 9.004052 10.069185 45 H 1.084908 3.403894 2.130380 3.873976 3.387795 46 H 3.392683 1.084149 3.872305 2.147117 3.396871 47 H 2.146445 3.872945 1.084721 3.409448 2.158985 48 H 3.874016 2.148008 3.409610 1.084858 2.157810 31 32 33 34 35 31 C 0.000000 32 H 9.788763 0.000000 33 H 8.368248 3.256386 0.000000 34 H 9.997859 2.600293 1.779441 0.000000 35 H 8.255221 3.058791 4.261288 4.741082 0.000000 36 H 9.986124 2.497550 4.715035 4.522409 1.776272 37 H 9.039940 2.474513 4.856214 4.870945 1.774296 38 H 8.720599 4.031812 2.595361 3.461287 3.484626 39 H 10.526670 4.314678 4.525158 4.584656 3.532813 40 H 13.942452 4.493531 6.144207 4.648571 6.437386 41 H 13.000809 5.801524 6.596625 6.119737 5.547288 42 H 11.838005 4.891937 3.584559 2.543546 6.827715 43 H 6.628690 5.144465 4.653835 5.377361 5.922009 44 H 11.051848 6.954524 4.765226 5.186417 7.110426 45 H 4.579979 6.834505 5.924921 7.087926 6.692220 46 H 4.595717 5.573483 4.498668 6.018940 3.815468 47 H 2.674395 8.948794 7.722317 9.135827 8.185305 48 H 2.674463 8.048352 6.712360 8.356828 6.078029 36 37 38 39 40 36 H 0.000000 37 H 1.772555 0.000000 38 H 3.982408 4.816438 0.000000 39 H 3.158137 4.699794 2.408039 0.000000 40 H 4.932881 6.135294 6.046531 4.950146 0.000000 41 H 4.510788 6.278559 4.762468 2.499232 4.299092 42 H 6.394274 7.165697 4.507939 5.348466 4.650964 43 H 6.816492 5.599661 6.650248 8.330765 9.352049 44 H 7.243260 8.325577 3.663334 4.643660 7.101831 45 H 7.994168 6.723786 7.462729 9.303680 11.184626 46 H 5.523942 4.925785 4.383207 6.003033 9.486338 47 H 9.727041 8.519142 8.829165 10.744200 13.287749 48 H 7.840838 7.201537 6.456557 8.071882 11.915584 41 42 43 44 45 41 H 0.000000 42 H 6.222215 0.000000 43 H 10.472942 7.597473 0.000000 44 H 5.768741 4.166096 9.282762 0.000000 45 H 11.649049 9.224253 2.254811 10.103200 0.000000 46 H 8.468399 7.991838 4.790674 7.434099 4.296451 47 H 13.196397 11.122264 4.700964 11.281153 2.453115 48 H 10.510678 10.146448 6.340506 8.985187 4.958800 46 47 48 46 H 0.000000 47 H 4.957023 0.000000 48 H 2.480230 4.305094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758497 0.0624578 0.0596402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8736009774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000018 -0.000012 -0.000122 Rot= 1.000000 -0.000032 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2356 2249. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043600 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013175 -0.000000750 0.000015644 2 9 0.000002466 -0.000005171 0.000008938 3 9 -0.000006678 0.000002398 -0.000003085 4 8 -0.000045028 0.000013085 0.000006242 5 7 -0.000012418 0.000007232 0.000004060 6 7 -0.000024002 0.000009592 0.000014820 7 7 -0.000004780 0.000002569 0.000005240 8 7 -0.000014465 -0.000018525 0.000000557 9 7 0.000001299 -0.000017594 0.000001359 10 6 0.000009769 0.000005221 -0.000012982 11 6 0.000004658 0.000016195 0.000003253 12 6 -0.000006374 -0.000009194 -0.000013195 13 6 0.000004181 -0.000008821 0.000033480 14 6 -0.000000744 0.000005357 0.000008432 15 6 0.000005715 -0.000005034 -0.000044341 16 6 0.000023304 0.000008387 -0.000028332 17 6 -0.000006618 0.000004570 -0.000008327 18 6 0.000031292 0.000006023 0.000010025 19 6 -0.000027763 -0.000000738 -0.000021361 20 6 0.000012416 0.000005219 -0.000004372 21 6 0.000009899 0.000002493 0.000020517 22 6 -0.000012538 -0.000013142 -0.000016172 23 6 0.000003816 -0.000007642 0.000028968 24 6 -0.000009987 -0.000007773 -0.000007326 25 6 0.000033961 0.000003256 -0.000009375 26 6 -0.000013939 0.000006189 -0.000008322 27 6 0.000003510 -0.000011046 0.000022300 28 6 0.000003168 0.000001763 -0.000020813 29 6 0.000005489 0.000002600 -0.000005893 30 6 0.000000655 -0.000019357 0.000013785 31 6 0.000001729 0.000042323 -0.000010931 32 1 -0.000008247 -0.000002272 0.000000341 33 1 0.000001663 0.000003863 -0.000000503 34 1 0.000006788 -0.000004850 0.000003124 35 1 -0.000000674 0.000001311 -0.000003078 36 1 -0.000002831 -0.000003537 -0.000006564 37 1 0.000004620 -0.000003071 -0.000006564 38 1 0.000018558 -0.000011847 0.000013238 39 1 -0.000002492 0.000005159 0.000001704 40 1 0.000005052 0.000000064 0.000001172 41 1 0.000000291 0.000003756 0.000004099 42 1 0.000000071 -0.000009040 0.000005994 43 1 -0.000001897 -0.000007310 -0.000001209 44 1 -0.000003651 0.000003420 0.000006695 45 1 0.000002443 0.000001550 0.000002341 46 1 -0.000004765 0.000003385 -0.000003101 47 1 -0.000001667 -0.000001850 -0.000003691 48 1 0.000001569 0.000001585 0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045028 RMS 0.000012366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032255 RMS 0.000006867 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.68D-07 DEPred=-1.65D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.14D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00361 0.00452 0.00685 0.00715 Eigenvalues --- 0.00935 0.01016 0.01282 0.01502 0.01645 Eigenvalues --- 0.01703 0.01785 0.01858 0.01981 0.02057 Eigenvalues --- 0.02066 0.02112 0.02141 0.02146 0.02170 Eigenvalues --- 0.02179 0.02181 0.02183 0.02195 0.02212 Eigenvalues --- 0.02216 0.02238 0.02247 0.02270 0.02278 Eigenvalues --- 0.02284 0.02398 0.02506 0.02524 0.02633 Eigenvalues --- 0.02888 0.03837 0.03947 0.04907 0.04932 Eigenvalues --- 0.05397 0.05623 0.05698 0.05815 0.05883 Eigenvalues --- 0.06779 0.07920 0.08721 0.09361 0.12769 Eigenvalues --- 0.14624 0.15811 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16015 0.16064 0.16133 0.16331 0.16879 Eigenvalues --- 0.17766 0.18948 0.19621 0.21992 0.22281 Eigenvalues --- 0.22628 0.22928 0.23506 0.23709 0.24074 Eigenvalues --- 0.24292 0.24746 0.24886 0.24931 0.24991 Eigenvalues --- 0.25018 0.25192 0.25376 0.25809 0.26035 Eigenvalues --- 0.27392 0.27864 0.29000 0.29426 0.30277 Eigenvalues --- 0.31923 0.33038 0.33415 0.34157 0.34439 Eigenvalues --- 0.34459 0.34494 0.34649 0.34806 0.35048 Eigenvalues --- 0.35390 0.35401 0.35409 0.35479 0.35486 Eigenvalues --- 0.35549 0.35627 0.35832 0.35884 0.36013 Eigenvalues --- 0.36448 0.41332 0.41696 0.41925 0.42415 Eigenvalues --- 0.42873 0.43047 0.44923 0.45421 0.46398 Eigenvalues --- 0.46772 0.46896 0.47445 0.47623 0.47714 Eigenvalues --- 0.48217 0.48288 0.48888 0.50571 0.52418 Eigenvalues --- 0.53275 0.53555 0.55670 0.57039 0.61039 Eigenvalues --- 0.62986 0.65711 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.42060953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45643 0.08424 -0.54166 -0.14714 0.01806 RFO-DIIS coefs: 0.07627 0.04239 0.01663 -0.00614 0.00092 Iteration 1 RMS(Cart)= 0.00131317 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30151 0.00002 0.00016 0.00003 0.00019 3.30170 R2 3.23285 -0.00001 -0.00022 0.00015 -0.00006 3.23279 R3 2.55193 0.00001 -0.00007 0.00011 0.00004 2.55197 R4 2.53070 0.00001 0.00007 -0.00011 -0.00004 2.53066 R5 2.65390 -0.00003 0.00003 -0.00012 -0.00009 2.65381 R6 1.84546 -0.00002 -0.00001 -0.00002 -0.00004 1.84542 R7 2.55023 0.00000 -0.00012 0.00009 -0.00004 2.55019 R8 2.73649 -0.00001 0.00006 -0.00009 -0.00003 2.73646 R9 2.53394 -0.00001 0.00002 0.00001 0.00003 2.53397 R10 2.45354 -0.00002 0.00011 -0.00014 -0.00003 2.45350 R11 2.60092 0.00001 0.00013 -0.00005 0.00007 2.60100 R12 2.49972 -0.00002 -0.00001 -0.00002 -0.00002 2.49970 R13 2.50103 0.00000 0.00010 -0.00010 0.00000 2.50103 R14 2.55589 0.00002 0.00012 -0.00005 0.00007 2.55596 R15 2.19706 -0.00001 0.00008 -0.00006 0.00002 2.19708 R16 2.94788 -0.00001 -0.00003 0.00012 0.00009 2.94797 R17 2.92118 -0.00002 0.00005 -0.00009 -0.00004 2.92114 R18 2.89774 -0.00001 0.00007 -0.00007 -0.00000 2.89774 R19 2.89050 0.00000 -0.00003 0.00001 -0.00002 2.89048 R20 2.84338 -0.00000 -0.00002 0.00001 -0.00001 2.84337 R21 2.06805 0.00001 -0.00009 0.00007 -0.00002 2.06804 R22 2.06560 0.00000 -0.00001 0.00001 -0.00000 2.06560 R23 2.05972 0.00000 -0.00007 0.00005 -0.00002 2.05970 R24 2.63650 -0.00002 -0.00001 -0.00005 -0.00006 2.63644 R25 2.63850 0.00001 0.00012 -0.00006 0.00007 2.63857 R26 2.06168 -0.00000 0.00005 -0.00005 0.00001 2.06169 R27 2.06544 0.00000 -0.00005 0.00004 -0.00001 2.06544 R28 2.06551 0.00000 -0.00002 0.00002 0.00000 2.06551 R29 2.61647 0.00002 0.00001 0.00000 0.00001 2.61649 R30 2.62892 -0.00001 -0.00004 -0.00000 -0.00005 2.62888 R31 2.04878 -0.00000 -0.00001 0.00001 -0.00000 2.04878 R32 2.59443 -0.00001 0.00001 -0.00003 -0.00002 2.59441 R33 2.77708 -0.00001 -0.00001 -0.00000 -0.00002 2.77707 R34 2.62024 -0.00002 -0.00000 -0.00001 -0.00001 2.62023 R35 2.04740 -0.00000 0.00001 -0.00001 -0.00000 2.04740 R36 2.61850 0.00001 0.00005 -0.00001 0.00005 2.61855 R37 2.04870 -0.00000 0.00002 -0.00001 0.00001 2.04870 R38 2.04318 0.00000 -0.00006 0.00005 -0.00001 2.04317 R39 2.04223 -0.00000 0.00000 -0.00001 -0.00000 2.04223 R40 2.65087 -0.00001 0.00012 -0.00011 0.00002 2.65089 R41 2.65000 -0.00002 0.00008 -0.00007 0.00001 2.65001 R42 2.04366 0.00000 -0.00002 0.00002 -0.00000 2.04365 R43 2.61616 0.00001 0.00005 -0.00002 0.00003 2.61618 R44 2.05018 0.00000 -0.00009 0.00007 -0.00002 2.05016 R45 2.61785 0.00001 -0.00003 0.00002 -0.00001 2.61784 R46 2.04874 0.00000 -0.00004 0.00003 -0.00000 2.04874 R47 2.65012 -0.00001 0.00005 -0.00006 -0.00000 2.65011 R48 2.04983 -0.00000 -0.00003 0.00002 -0.00001 2.04981 R49 2.64792 -0.00001 0.00008 -0.00007 0.00002 2.64794 R50 2.05008 -0.00000 -0.00003 0.00002 -0.00001 2.05007 R51 2.69923 0.00001 -0.00014 0.00011 -0.00003 2.69921 A1 1.56371 0.00000 -0.00004 0.00001 -0.00003 1.56368 A2 1.86920 0.00000 -0.00008 0.00011 0.00003 1.86923 A3 2.09777 -0.00002 0.00009 -0.00008 0.00001 2.09778 A4 1.91089 0.00001 0.00003 -0.00001 0.00003 1.91091 A5 2.27380 0.00001 -0.00010 0.00008 -0.00001 2.27379 A6 1.95560 0.00001 -0.00014 0.00017 0.00002 1.95562 A7 1.79345 0.00000 -0.00014 0.00014 -0.00000 1.79345 A8 1.79138 0.00001 -0.00035 0.00034 -0.00002 1.79136 A9 1.87364 0.00001 -0.00014 0.00019 0.00005 1.87368 A10 1.90476 -0.00001 0.00022 -0.00020 0.00002 1.90479 A11 1.93177 -0.00001 -0.00001 -0.00001 -0.00002 1.93175 A12 1.91963 -0.00001 -0.00032 0.00024 -0.00008 1.91955 A13 1.90847 -0.00000 0.00014 -0.00014 -0.00001 1.90847 A14 1.92492 0.00001 0.00010 -0.00007 0.00003 1.92495 A15 1.94156 0.00001 0.00020 -0.00014 0.00006 1.94162 A16 1.96931 -0.00000 -0.00009 0.00009 0.00001 1.96932 A17 1.85540 -0.00000 -0.00012 0.00005 -0.00007 1.85533 A18 1.92020 -0.00000 -0.00015 0.00007 -0.00009 1.92011 A19 1.90075 -0.00000 -0.00001 0.00003 0.00002 1.90077 A20 1.87313 0.00000 0.00017 -0.00009 0.00008 1.87321 A21 1.94426 -0.00001 0.00007 -0.00012 -0.00005 1.94421 A22 1.89347 -0.00000 -0.00001 -0.00002 -0.00003 1.89344 A23 1.87750 0.00001 -0.00007 0.00013 0.00006 1.87756 A24 1.89592 0.00001 0.00014 -0.00011 0.00003 1.89595 A25 1.94587 0.00000 -0.00001 0.00000 -0.00001 1.94585 A26 1.90589 -0.00000 -0.00012 0.00013 0.00001 1.90590 A27 2.14688 0.00001 0.00016 -0.00003 0.00013 2.14701 A28 2.10640 -0.00001 -0.00007 -0.00000 -0.00007 2.10633 A29 2.02990 -0.00000 -0.00009 0.00004 -0.00006 2.02984 A30 1.92493 -0.00000 0.00033 -0.00029 0.00004 1.92497 A31 1.93068 0.00001 -0.00001 0.00004 0.00003 1.93071 A32 1.92006 0.00000 -0.00014 0.00011 -0.00003 1.92003 A33 1.89967 -0.00000 -0.00004 0.00005 0.00000 1.89967 A34 1.89651 -0.00000 -0.00007 0.00004 -0.00003 1.89649 A35 1.89125 -0.00000 -0.00007 0.00005 -0.00001 1.89124 A36 1.98260 -0.00001 0.00005 -0.00008 -0.00003 1.98257 A37 2.10954 -0.00001 -0.00010 0.00009 -0.00001 2.10953 A38 2.19074 0.00002 0.00004 0.00000 0.00004 2.19078 A39 2.08242 -0.00000 0.00004 -0.00004 0.00001 2.08242 A40 2.04285 -0.00000 -0.00012 0.00005 -0.00006 2.04279 A41 2.15792 0.00001 0.00007 -0.00002 0.00006 2.15797 A42 2.13395 0.00000 0.00006 -0.00004 0.00002 2.13397 A43 2.05637 0.00000 0.00017 -0.00016 0.00001 2.05638 A44 2.09284 -0.00000 -0.00024 0.00020 -0.00003 2.09280 A45 2.00085 -0.00001 0.00001 -0.00005 -0.00004 2.00080 A46 2.07713 -0.00001 0.00011 -0.00011 0.00000 2.07713 A47 2.20521 0.00001 -0.00012 0.00016 0.00004 2.20525 A48 2.04866 -0.00000 -0.00003 0.00003 0.00000 2.04867 A49 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A50 2.12388 0.00000 0.00003 -0.00003 -0.00000 2.12387 A51 2.06658 0.00000 -0.00004 0.00006 0.00002 2.06660 A52 2.12158 -0.00000 -0.00003 0.00004 0.00001 2.12159 A53 2.09502 -0.00000 0.00006 -0.00009 -0.00003 2.09500 A54 1.92694 -0.00001 0.00017 -0.00018 -0.00001 1.92693 A55 2.14396 0.00000 -0.00023 0.00013 -0.00010 2.14386 A56 2.21226 0.00001 0.00006 0.00005 0.00011 2.21237 A57 1.92200 0.00001 0.00012 -0.00004 0.00008 1.92208 A58 2.10721 -0.00001 -0.00020 0.00011 -0.00009 2.10712 A59 2.25397 0.00000 0.00008 -0.00007 0.00001 2.25398 A60 2.06894 0.00001 0.00003 0.00001 0.00005 2.06899 A61 2.08489 -0.00000 -0.00006 0.00005 -0.00000 2.08489 A62 2.12935 -0.00000 0.00003 -0.00007 -0.00004 2.12931 A63 2.12488 0.00001 -0.00008 0.00011 0.00003 2.12491 A64 2.08526 -0.00000 0.00009 -0.00010 -0.00001 2.08525 A65 2.07305 -0.00001 -0.00000 -0.00001 -0.00002 2.07303 A66 2.00208 -0.00001 0.00029 -0.00029 0.00001 2.00208 A67 2.12288 0.00001 -0.00017 0.00017 0.00000 2.12288 A68 2.15821 0.00000 -0.00012 0.00011 -0.00001 2.15821 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10120 0.00000 0.00011 -0.00005 0.00005 2.10125 A71 2.07260 -0.00000 -0.00010 0.00005 -0.00005 2.07255 A72 2.10997 0.00001 0.00009 -0.00006 0.00003 2.11000 A73 2.07352 -0.00000 0.00009 -0.00012 -0.00003 2.07349 A74 2.09970 -0.00000 -0.00018 0.00017 -0.00000 2.09970 A75 2.09089 0.00001 -0.00012 0.00010 -0.00001 2.09087 A76 2.09914 -0.00000 -0.00007 0.00006 -0.00001 2.09913 A77 2.09316 -0.00000 0.00019 -0.00016 0.00002 2.09318 A78 2.09023 0.00000 -0.00017 0.00014 -0.00003 2.09019 A79 2.10020 0.00000 0.00000 0.00002 0.00002 2.10022 A80 2.09276 -0.00000 0.00017 -0.00016 0.00001 2.09277 A81 2.09287 -0.00001 0.00021 -0.00017 0.00003 2.09290 A82 2.09448 0.00001 -0.00011 0.00008 -0.00003 2.09444 A83 2.09584 0.00000 -0.00010 0.00010 0.00000 2.09584 A84 3.14160 -0.00002 0.00080 -0.00069 0.00010 3.14170 A85 3.14084 0.00003 -0.00005 0.00099 0.00094 3.14178 D1 0.00674 -0.00000 0.00003 -0.00009 -0.00005 0.00669 D2 3.12324 -0.00000 -0.00026 0.00021 -0.00005 3.12319 D3 -0.00452 0.00000 -0.00005 0.00010 0.00005 -0.00446 D4 3.13298 0.00000 0.00011 0.00012 0.00023 3.13321 D5 -2.81187 0.00001 0.00013 0.00038 0.00051 -2.81136 D6 -0.73191 0.00001 -0.00021 0.00067 0.00046 -0.73145 D7 1.38963 0.00001 0.00006 0.00044 0.00050 1.39013 D8 3.10506 0.00000 0.00071 -0.00028 0.00043 3.10549 D9 0.00023 -0.00000 0.00002 -0.00018 -0.00016 0.00007 D10 -0.98426 -0.00000 0.00002 0.00007 0.00010 -0.98416 D11 1.10181 -0.00000 0.00024 -0.00015 0.00008 1.10189 D12 -3.12171 -0.00000 0.00005 0.00006 0.00010 -3.12161 D13 2.11190 -0.00000 0.00088 -0.00005 0.00083 2.11273 D14 -2.08522 -0.00000 0.00109 -0.00028 0.00081 -2.08441 D15 -0.02556 -0.00000 0.00090 -0.00007 0.00084 -0.02472 D16 -0.00549 0.00001 0.00004 0.00020 0.00024 -0.00525 D17 -3.13956 -0.00000 -0.00003 -0.00008 -0.00011 -3.13967 D18 -3.10543 0.00001 -0.00074 0.00031 -0.00043 -3.10586 D19 0.04369 -0.00000 -0.00082 0.00004 -0.00078 0.04291 D20 -0.00693 0.00000 -0.00001 0.00005 0.00004 -0.00689 D21 -3.12205 0.00000 0.00031 -0.00027 0.00003 -3.12202 D22 0.00338 -0.00000 -0.00003 0.00004 0.00001 0.00339 D23 -3.13457 -0.00000 -0.00003 -0.00008 -0.00011 -3.13468 D24 0.00515 -0.00001 -0.00008 0.00011 0.00003 0.00518 D25 -3.14139 0.00000 0.00006 0.00005 0.00011 -3.14128 D26 0.00801 -0.00001 -0.00009 -0.00012 -0.00021 0.00780 D27 -3.14148 -0.00000 -0.00001 0.00017 0.00016 -3.14132 D28 -0.00832 0.00001 0.00011 0.00000 0.00011 -0.00821 D29 3.13832 0.00000 -0.00004 0.00007 0.00003 3.13835 D30 -0.92381 0.00000 -0.00021 0.00010 -0.00011 -0.92392 D31 1.24403 0.00000 -0.00032 0.00015 -0.00017 1.24385 D32 -2.99062 0.00000 -0.00024 0.00012 -0.00012 -2.99074 D33 -2.99420 0.00001 -0.00022 0.00009 -0.00012 -2.99433 D34 -0.82637 0.00001 -0.00033 0.00014 -0.00019 -0.82655 D35 1.22217 0.00000 -0.00024 0.00011 -0.00013 1.22204 D36 1.17276 0.00000 -0.00023 0.00012 -0.00011 1.17265 D37 -2.94259 -0.00000 -0.00034 0.00017 -0.00017 -2.94276 D38 -0.89405 -0.00000 -0.00026 0.00014 -0.00012 -0.89417 D39 1.16789 -0.00001 0.00009 -0.00026 -0.00017 1.16772 D40 -0.91672 -0.00000 -0.00004 -0.00008 -0.00012 -0.91684 D41 -3.01769 -0.00000 0.00003 -0.00017 -0.00014 -3.01784 D42 -3.06415 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-3.11730 0.00000 -0.00016 -0.00000 -0.00017 -3.11747 D61 1.06336 -0.00000 -0.00032 0.00010 -0.00021 1.06314 D62 -1.02553 -0.00000 -0.00013 -0.00006 -0.00020 -1.02573 D63 1.92168 -0.00000 -0.00013 0.00007 -0.00006 1.92162 D64 -1.24817 -0.00000 -0.00046 0.00041 -0.00005 -1.24822 D65 -2.18198 0.00000 -0.00004 -0.00000 -0.00004 -2.18202 D66 0.93136 0.00001 -0.00038 0.00034 -0.00004 0.93132 D67 -0.11638 0.00000 -0.00004 0.00001 -0.00002 -0.11640 D68 2.99696 0.00000 -0.00037 0.00035 -0.00002 2.99694 D69 -0.00131 0.00000 0.00008 0.00003 0.00011 -0.00120 D70 3.14120 0.00000 0.00014 -0.00004 0.00011 3.14130 D71 3.13592 -0.00000 -0.00002 0.00005 0.00003 3.13595 D72 -0.00476 0.00000 0.00004 -0.00002 0.00003 -0.00473 D73 3.14124 -0.00000 -0.00001 -0.00007 -0.00009 3.14115 D74 0.00805 -0.00000 -0.00002 -0.00007 -0.00009 0.00796 D75 0.00390 -0.00000 0.00008 -0.00009 -0.00001 0.00389 D76 -3.12929 -0.00000 0.00007 -0.00009 -0.00002 -3.12930 D77 -3.13856 0.00000 -0.00003 0.00002 -0.00001 -3.13857 D78 0.00302 0.00000 0.00001 -0.00000 0.00001 0.00303 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13946 0.00000 -0.00005 0.00006 0.00001 -3.13945 D81 -0.00056 0.00000 -0.00015 0.00013 -0.00002 -0.00058 D82 -3.14084 -0.00000 0.00005 -0.00004 0.00001 -3.14083 D83 3.13246 0.00000 -0.00014 0.00012 -0.00001 3.13244 D84 -0.00782 0.00000 0.00006 -0.00004 0.00001 -0.00781 D85 0.00174 -0.00000 0.00006 -0.00010 -0.00005 0.00169 D86 -3.13531 -0.00000 -0.00012 -0.00013 -0.00024 -3.13556 D87 3.13938 -0.00000 0.00006 0.00003 0.00008 3.13946 D88 0.00233 -0.00000 -0.00011 0.00000 -0.00011 0.00221 D89 -3.04768 -0.00001 -0.00173 -0.00035 -0.00207 -3.04975 D90 0.09426 -0.00001 -0.00189 -0.00020 -0.00209 0.09217 D91 0.09802 -0.00001 -0.00173 -0.00048 -0.00221 0.09582 D92 -3.04322 -0.00001 -0.00190 -0.00033 -0.00223 -3.04545 D93 -3.14154 0.00000 -0.00010 0.00010 -0.00000 -3.14154 D94 0.00155 -0.00000 0.00003 -0.00005 -0.00002 0.00153 D95 0.00007 0.00000 -0.00015 0.00012 -0.00003 0.00004 D96 -3.14003 -0.00000 -0.00002 -0.00003 -0.00004 -3.14008 D97 3.14080 -0.00000 0.00022 -0.00020 0.00002 3.14081 D98 -0.00231 0.00000 0.00009 -0.00005 0.00004 -0.00227 D99 -0.00209 -0.00000 0.00003 -0.00004 -0.00001 -0.00210 D100 3.13799 0.00000 -0.00010 0.00011 0.00001 3.13800 D101 -3.13681 -0.00000 -0.00023 0.00008 -0.00014 -3.13695 D102 0.01183 -0.00000 -0.00041 0.00010 -0.00031 0.01152 D103 0.00444 -0.00000 -0.00006 -0.00006 -0.00012 0.00431 D104 -3.13011 -0.00000 -0.00024 -0.00005 -0.00028 -3.13039 D105 3.13775 0.00000 0.00020 -0.00009 0.00011 3.13787 D106 -0.00192 0.00000 0.00020 -0.00010 0.00010 -0.00182 D107 -0.00350 0.00000 0.00004 0.00005 0.00009 -0.00341 D108 3.14001 0.00000 0.00003 0.00005 0.00008 3.14008 D109 -0.00235 0.00000 0.00003 0.00005 0.00008 -0.00227 D110 -3.14051 -0.00000 -0.00003 0.00001 -0.00001 -3.14053 D111 3.13231 0.00000 0.00021 0.00003 0.00024 3.13255 D112 -0.00585 0.00000 0.00015 -0.00001 0.00015 -0.00571 D113 0.00049 -0.00000 0.00001 -0.00002 -0.00002 0.00047 D114 -3.13984 -0.00000 -0.00003 -0.00000 -0.00003 -3.13987 D115 3.14014 -0.00000 0.00002 -0.00002 -0.00000 3.14014 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00021 D117 -0.00074 -0.00000 0.00002 -0.00002 -0.00000 -0.00074 D118 -3.14096 -0.00000 0.00002 -0.00008 -0.00006 -3.14101 D119 3.13744 0.00000 0.00007 0.00002 0.00009 3.13753 D120 -0.00278 -0.00000 0.00008 -0.00004 0.00004 -0.00274 D121 0.00166 0.00000 -0.00004 0.00001 -0.00003 0.00163 D122 -3.14131 0.00000 -0.00004 0.00007 0.00003 -3.14128 D123 -3.14118 -0.00000 -0.00000 -0.00001 -0.00002 -3.14120 D124 -0.00097 0.00000 -0.00001 0.00005 0.00004 -0.00093 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008396 0.000006 NO RMS Displacement 0.001313 0.000004 NO Predicted change in Energy=-1.065838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751183 -1.692008 2.573197 2 9 0 -3.566987 -1.118756 1.735101 3 9 0 -6.996563 -1.100733 -1.442493 4 8 0 -0.861565 0.283936 -1.251937 5 7 0 -2.132499 2.035307 0.726804 6 7 0 1.549773 -1.022207 0.234870 7 7 0 -1.830262 2.734612 -0.387100 8 7 0 -3.510569 3.734743 0.731529 9 7 0 8.649051 0.932247 -1.678141 10 6 0 -1.553403 -0.210308 -0.134244 11 6 0 -0.884929 -1.561616 0.266630 12 6 0 -1.431956 0.803805 1.026067 13 6 0 -3.028429 -0.454566 -0.474834 14 6 0 -0.802769 -2.514891 -0.926735 15 6 0 0.478916 -1.380302 0.875740 16 6 0 -3.962823 -0.892940 0.463872 17 6 0 -3.504078 -0.247668 -1.771185 18 6 0 2.650668 -0.965955 1.059072 19 6 0 -5.297314 -1.117278 0.170813 20 6 0 -4.834911 -0.459408 -2.116621 21 6 0 -3.135853 2.642006 1.377389 22 6 0 2.403071 -1.297307 2.368180 23 6 0 -5.710549 -0.891138 -1.133280 24 6 0 3.946229 -0.567161 0.491539 25 6 0 -2.686547 3.741793 -0.341010 26 6 0 5.124948 -0.594788 1.251591 27 6 0 4.014143 -0.146265 -0.844409 28 6 0 6.334873 -0.209837 0.699753 29 6 0 5.219138 0.240284 -1.407994 30 6 0 6.388677 0.211441 -0.636770 31 6 0 7.634784 0.608883 -1.210765 32 1 0 -1.527381 -2.006852 1.032555 33 1 0 -0.374538 1.034862 1.178646 34 1 0 -1.848636 0.404437 1.950654 35 1 0 -0.146802 -2.103375 -1.695268 36 1 0 -1.793626 -2.677534 -1.358429 37 1 0 -0.403747 -3.480926 -0.606960 38 1 0 -1.062509 1.237481 -1.315427 39 1 0 -2.796211 0.081954 -2.523311 40 1 0 -5.986052 -1.456180 0.935423 41 1 0 -5.191750 -0.295773 -3.127175 42 1 0 -3.548629 2.263369 2.302183 43 1 0 3.085863 -1.326655 3.205348 44 1 0 -2.707505 4.503986 -1.107931 45 1 0 5.104338 -0.925787 2.284557 46 1 0 3.103662 -0.126101 -1.432618 47 1 0 7.240711 -0.235866 1.295894 48 1 0 5.260964 0.565850 -2.441995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435945 0.000000 3 F 8.746596 4.675406 0.000000 4 O 4.597495 4.267229 6.292203 0.000000 5 N 5.061390 3.608674 6.180591 2.932233 0.000000 6 N 2.560108 5.333033 8.709740 3.119480 4.811395 7 N 5.917954 4.729523 6.520306 2.773469 1.349503 8 N 7.141701 4.956490 6.345105 4.781154 2.187963 9 N 9.345422 12.848673 15.778902 9.542210 11.101456 10 C 3.851855 2.893829 5.668541 1.404335 2.473771 11 C 2.830921 3.089654 6.362829 2.390116 3.834846 12 C 3.659070 2.959278 6.378550 2.405185 1.448073 13 C 5.010711 2.369600 4.135212 2.417556 2.906215 14 C 3.916814 4.083559 6.374082 2.818270 5.020624 15 C 1.747184 4.144422 7.831676 3.015558 4.302099 16 C 5.225860 1.350445 3.589009 3.734547 3.463214 17 C 6.250362 3.613418 3.610153 2.745014 3.651459 18 C 2.535306 6.256165 9.967199 4.386202 5.656560 19 C 6.533458 2.332601 2.343177 4.864514 4.501552 20 C 7.397172 4.108301 2.353398 4.133730 4.648839 21 C 5.943289 3.802258 6.071648 4.200742 1.340919 22 C 1.710718 6.006185 10.144604 5.124786 5.862749 23 C 7.492219 3.588074 1.339169 4.990744 4.982613 24 C 3.975789 7.635385 11.125190 5.184492 6.616579 25 C 7.059517 5.358204 6.575679 4.014613 2.087892 26 C 4.698974 8.721126 12.427594 6.548140 7.737140 27 C 4.971545 8.066792 11.068169 4.911586 6.708888 28 C 6.073238 9.997244 13.531818 7.472725 8.760011 29 C 6.288582 9.429847 12.289136 6.082861 7.862953 30 C 6.760796 10.320389 13.473516 7.276654 8.820219 31 C 8.185135 11.710786 14.732711 8.502660 10.059258 32 H 2.768494 2.332869 6.071150 3.303017 4.098621 33 H 3.263103 3.890943 7.435210 2.590139 2.072554 34 H 3.397308 2.306362 6.346663 3.353420 2.058670 35 H 4.381255 4.943133 6.927366 2.531142 5.190193 36 H 4.785917 3.891596 5.437272 3.106506 5.164678 37 H 3.827204 4.590335 7.058941 3.847048 5.932649 38 H 5.195458 4.596736 6.379372 0.976554 2.439695 39 H 6.457967 4.491087 4.495539 2.323799 3.849590 40 H 6.937453 2.570062 2.608057 5.837201 5.204216 41 H 8.352375 5.192194 2.596818 4.754270 5.444823 42 H 5.848661 3.429386 6.101477 4.875473 2.130553 43 H 2.446187 6.816543 11.104449 6.167948 6.684106 44 H 7.993971 6.358991 7.065467 4.608368 3.129099 45 H 4.429489 8.690858 12.663069 7.040044 7.972859 46 H 4.902324 7.450997 10.147145 3.990464 6.062357 47 H 6.772431 10.852590 14.524005 8.509319 9.661219 48 H 7.112539 9.910537 12.410619 6.243482 8.177034 6 7 8 9 10 6 N 0.000000 7 N 5.091677 0.000000 8 N 6.962924 2.252781 0.000000 9 N 7.607841 10.711270 12.708928 0.000000 10 C 3.228796 2.968693 4.488150 10.381672 0.000000 11 C 2.493941 4.447313 5.929717 10.044812 1.559997 12 C 3.584832 2.425635 3.605244 10.438196 1.545799 13 C 4.667529 3.407955 4.386124 11.820945 1.533416 14 C 3.018590 5.376265 7.009989 10.088819 2.550019 15 C 1.298338 4.884628 6.488488 8.866865 2.553287 16 C 5.518865 4.293146 4.657427 12.922031 2.574691 17 C 5.492320 3.689356 4.703533 12.210627 2.546784 18 C 1.376388 5.988685 7.756590 6.861202 4.435000 19 C 6.848046 5.212367 5.200863 14.216901 3.864262 20 C 6.827184 4.713907 5.239919 13.562677 3.841896 21 C 6.056971 2.196944 1.323488 12.294043 3.595118 22 C 2.314046 6.462898 7.935446 7.768906 4.805973 23 C 7.389269 5.362786 5.451257 14.485155 4.329373 24 C 2.452743 6.711301 8.612073 5.391871 5.546611 25 C 6.401073 1.322785 1.352554 11.754882 4.116536 26 C 3.741428 7.883220 9.674061 4.830577 6.831452 27 C 2.829353 6.531896 8.612032 4.831218 5.613021 28 C 4.875781 8.747597 10.606293 3.509153 7.932241 29 C 4.213920 7.547048 9.643474 3.509430 6.905996 30 C 5.069185 8.601145 10.596271 2.591004 7.969131 31 C 6.463565 9.735720 11.737223 1.162645 9.287236 32 H 3.327867 4.958693 6.081904 10.933706 2.142351 33 H 2.970727 2.731272 4.162206 9.465565 2.159595 34 H 4.065515 3.300780 3.916532 11.119720 2.193598 35 H 2.787960 5.286914 7.161556 9.304962 2.828254 36 H 4.056726 5.498740 6.959391 11.053607 2.764695 37 H 3.251187 6.380924 7.969302 10.128014 3.498873 38 H 3.785978 1.921624 4.052079 9.723123 1.931907 39 H 5.264438 3.540204 4.944407 11.507881 2.708806 40 H 7.580749 6.048338 5.754587 15.057275 4.727024 41 H 7.568301 5.290637 5.827609 13.970522 4.711954 42 H 6.408002 3.226003 2.152520 12.899545 4.004520 43 H 3.357976 7.319007 8.674702 7.739519 5.824251 44 H 7.103967 2.102341 2.149479 11.918634 4.950211 45 H 4.104321 8.284018 9.917109 5.632073 7.119553 46 H 2.449101 5.798310 7.958499 5.650816 4.835403 47 H 5.842164 9.692201 11.474941 3.491819 8.909679 48 H 4.843601 7.694908 9.851544 3.492399 7.236279 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.523871 2.526841 0.000000 14 C 1.529576 3.901673 3.066385 0.000000 15 C 1.504647 2.905917 3.870724 2.485744 0.000000 16 C 3.155862 3.098434 1.395146 3.814506 4.487338 17 C 3.569187 3.636469 1.396272 3.626357 4.914603 18 C 3.671951 4.449827 5.904789 4.274209 2.218514 19 C 4.435737 4.400342 2.450283 4.833101 5.825027 20 C 4.743112 4.801281 2.441079 4.679637 6.167579 21 C 4.896007 2.530944 3.609851 6.111125 5.431130 22 C 3.911178 4.574207 6.188226 4.755669 2.436522 23 C 5.069113 5.083500 2.796054 5.173542 6.525712 24 C 4.937571 5.575853 7.042188 5.325235 3.582048 25 C 5.633933 3.474863 4.212388 6.560319 6.143004 26 C 6.166321 6.708197 8.335332 6.600737 4.726934 27 C 5.219055 5.836207 7.058998 5.368408 4.120630 28 C 7.358018 7.839489 9.439861 7.674938 5.974378 29 C 6.581097 7.104876 8.329223 6.639726 5.505583 30 C 7.540902 8.017370 9.442017 7.696354 6.304492 31 C 8.915114 9.340620 10.741351 9.001718 7.714714 32 H 1.094358 2.812283 2.633431 2.149880 2.107696 33 H 2.798923 1.093069 3.463456 4.149308 2.579371 34 H 2.762251 1.089944 2.830687 4.230329 3.123817 35 H 2.165035 4.184373 3.537203 1.091000 2.743072 36 H 2.170673 4.235132 2.692038 1.092982 3.440751 37 H 2.162971 4.699245 4.008150 1.093023 2.718476 38 H 3.220153 2.409805 2.726621 3.781381 3.745664 39 H 3.760066 3.870444 2.130267 3.642316 4.941477 40 H 5.145858 5.084834 3.426308 5.608469 6.465689 41 H 5.627520 5.709163 3.426381 5.387910 7.025381 42 H 5.086186 2.870384 3.920408 6.387286 5.615354 43 H 4.945549 5.449662 7.189496 5.797195 3.496587 44 H 6.480952 4.457837 5.009096 7.274990 6.979476 45 H 6.351978 6.877385 8.601058 6.908804 4.856530 46 H 4.566947 5.242298 6.215125 4.606782 3.713601 47 H 8.297169 8.738929 10.422981 8.650526 6.870817 48 H 7.045194 7.541834 8.580502 6.968202 6.137008 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.640622 6.812283 0.000000 19 C 1.384585 2.782674 7.998895 0.000000 20 C 2.758158 1.391142 8.147117 2.424658 0.000000 21 C 3.743559 4.289443 6.826605 4.501106 4.971285 22 C 6.656914 7.289067 1.372904 8.009791 8.555928 23 C 2.367582 2.385265 8.644187 1.386565 1.385674 24 C 7.915807 7.792886 1.469560 9.265451 9.160924 25 C 4.874163 4.316197 7.253205 5.539733 5.041662 26 C 9.126718 9.149741 2.509359 10.491168 10.514845 27 C 8.117950 7.575807 2.480764 9.416835 8.945521 28 C 10.323023 10.144552 3.778119 11.679512 11.522080 29 C 9.439093 8.744398 3.760114 10.720605 10.103248 30 C 10.468268 9.968164 4.270228 11.788981 11.340588 31 C 11.813736 11.185794 5.698568 13.119739 12.548112 32 H 2.737805 3.855259 4.305841 3.968165 4.821996 33 H 4.135591 4.487807 3.628972 5.466366 5.743393 34 H 2.891971 4.125266 4.787132 4.168552 5.119257 35 H 4.548522 3.836758 4.087292 5.566185 4.985833 36 H 3.348279 3.000044 5.340933 4.129021 3.839838 37 H 4.528948 4.628329 4.293040 5.489878 5.571702 38 H 4.014527 2.893898 4.927582 5.068272 4.213356 39 H 3.351815 1.084168 6.603035 3.866779 2.148201 40 H 2.152453 3.866060 8.651506 1.083440 3.410814 41 H 3.842198 2.165469 8.915006 3.400403 1.084126 42 H 3.676035 4.785355 7.099658 4.362271 5.347323 43 H 7.575472 8.328111 2.219459 8.917954 9.581970 44 H 5.759618 4.863399 7.957775 6.319882 5.493505 45 H 9.248210 9.540111 2.742977 10.615976 10.880099 46 H 7.356625 6.617525 2.668160 8.609868 7.974954 47 H 11.253585 11.173970 4.653773 12.619222 12.550533 48 H 9.780101 8.828237 4.627909 11.006222 10.153015 21 22 23 24 25 21 C 0.000000 22 C 6.868736 0.000000 23 C 5.041391 8.846244 0.000000 24 C 7.825559 2.536973 9.797875 0.000000 25 C 2.089092 7.657444 5.588947 7.953234 0.000000 26 C 8.873189 3.024718 11.098803 1.402790 9.075338 27 C 7.989574 3.773749 9.757455 1.402327 7.763353 28 C 9.913972 4.407415 12.203130 2.424181 9.903766 29 C 9.128664 4.955191 10.991526 2.424972 8.711995 30 C 10.034000 5.214510 12.159502 2.800867 9.742204 31 C 11.262271 6.619156 13.429593 4.229226 10.821343 32 H 4.931325 4.211389 4.840925 5.685579 6.023061 33 H 3.201136 3.816951 6.125969 4.659144 3.870687 34 H 2.644291 4.598617 5.109162 6.054212 4.134219 35 H 6.394864 4.864485 5.721942 4.888249 6.515389 36 H 6.130561 5.779698 4.310938 6.389208 6.560503 37 H 6.992305 4.636580 5.928420 5.349674 7.579549 38 H 3.677323 5.657240 5.115514 5.622216 3.139835 39 H 4.678106 7.270597 3.372308 7.414254 4.262497 40 H 5.011396 8.512075 2.162107 9.981863 6.287681 41 H 5.757460 9.427794 2.144581 9.832161 5.508239 42 H 1.081200 6.935813 5.140741 8.213600 3.148872 43 H 7.602727 1.080702 9.817853 2.946493 8.460883 44 H 3.134847 8.476812 6.174649 8.517453 1.081455 45 H 9.025124 2.727979 11.342160 2.164427 9.453983 46 H 7.381742 4.038394 8.852412 2.146354 7.048314 47 H 10.768559 5.067466 13.193385 3.407397 10.819042 48 H 9.455403 5.897177 11.144938 3.408499 8.812699 26 27 28 29 30 26 C 0.000000 27 C 2.414182 0.000000 28 C 1.384425 2.788237 0.000000 29 C 2.789195 1.385302 2.426947 0.000000 30 C 2.411001 2.410286 1.402379 1.401228 0.000000 31 C 3.716356 3.716652 2.451561 2.451553 1.428360 32 H 6.804070 6.139484 8.071868 7.518072 8.388769 33 H 5.736325 4.974770 6.840673 6.213797 7.050875 34 H 7.079408 6.518269 8.301320 7.826934 8.636281 35 H 6.225043 4.676292 7.164756 5.862472 7.013650 36 H 7.682232 6.356234 8.740602 7.595720 8.707298 37 H 6.507723 5.540225 7.603717 6.790132 7.731202 38 H 6.944884 5.282898 7.802367 6.360979 7.552053 39 H 8.800717 7.017957 9.687620 8.094122 9.377525 40 H 11.148824 10.241464 12.386044 11.572634 12.585177 41 H 11.211478 9.485876 12.145608 10.565487 11.856039 42 H 9.192592 8.538320 10.313493 9.733038 10.563991 43 H 2.917303 4.319207 4.252217 5.318748 5.294921 44 H 9.639095 8.177704 10.356276 9.005602 10.069184 45 H 1.084897 3.403910 2.130352 3.873994 3.387767 46 H 3.392675 1.084146 3.872305 2.147110 3.396856 47 H 2.146448 3.872940 1.084714 3.409471 2.158990 48 H 3.874037 2.148011 3.409627 1.084851 2.157818 31 32 33 34 35 31 C 0.000000 32 H 9.788759 0.000000 33 H 8.368989 3.256134 0.000000 34 H 9.998581 2.600081 1.779437 0.000000 35 H 8.254948 3.058812 4.261429 4.741108 0.000000 36 H 9.985852 2.497500 4.715129 4.522345 1.776273 37 H 9.039308 2.474562 4.856087 4.870845 1.774284 38 H 8.720607 4.031727 2.595142 3.461105 3.484841 39 H 10.526447 4.314768 4.525154 4.584567 3.532801 40 H 13.942660 4.493598 6.144390 4.648742 6.437098 41 H 13.000423 5.801616 6.596682 6.119726 5.547006 42 H 11.838363 4.892053 3.584190 2.543458 6.827920 43 H 6.628803 5.144484 4.653887 5.377753 5.921947 44 H 11.051938 6.954522 4.765081 5.186415 7.110512 45 H 4.579917 6.834904 5.923282 7.086949 6.693295 46 H 4.595703 5.573227 4.501602 6.021068 3.813675 47 H 2.674366 8.949031 7.721432 9.135367 8.185963 48 H 2.674472 8.048162 6.714752 8.358698 6.076701 36 37 38 39 40 36 H 0.000000 37 H 1.772543 0.000000 38 H 3.982929 4.816561 0.000000 39 H 3.158623 4.700043 2.408308 0.000000 40 H 4.932535 6.135199 6.046769 4.950129 0.000000 41 H 4.510930 6.278667 4.762765 2.499187 4.299088 42 H 6.394735 7.165913 4.507809 5.348840 4.652323 43 H 6.816329 5.599281 6.649902 8.330697 9.352485 44 H 7.243767 8.325689 3.663212 4.643871 7.102657 45 H 7.995116 6.725222 7.461207 9.303215 11.184732 46 H 5.522566 4.923259 4.385210 6.003449 9.486814 47 H 9.727611 8.519918 8.827979 10.743702 13.287827 48 H 7.839700 7.199493 6.458061 8.072102 11.915994 41 42 43 44 45 41 H 0.000000 42 H 6.223100 0.000000 43 H 10.472939 7.597399 0.000000 44 H 5.769446 4.166141 9.282450 0.000000 45 H 11.648742 9.221978 2.254505 10.100312 0.000000 46 H 8.468422 7.994454 4.790864 7.437257 4.296463 47 H 13.195954 11.120641 4.700914 11.278811 2.453065 48 H 10.510523 10.148779 6.340751 8.988055 4.958811 46 47 48 46 H 0.000000 47 H 4.957015 0.000000 48 H 2.480240 4.305109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758074 0.0624535 0.0596416 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8267915775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000024 -0.000086 -0.000059 Rot= 1.000000 -0.000031 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1070. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043608 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006780 -0.000001058 -0.000022452 2 9 0.000007002 -0.000003049 -0.000000568 3 9 -0.000019593 -0.000000309 -0.000003671 4 8 -0.000016308 -0.000006576 -0.000009254 5 7 -0.000011284 0.000029050 0.000047389 6 7 -0.000003352 0.000004466 0.000022834 7 7 -0.000009497 0.000006095 0.000005003 8 7 0.000015606 -0.000014625 -0.000009043 9 7 -0.000024642 0.000007695 0.000025457 10 6 0.000012359 -0.000025913 0.000013061 11 6 -0.000000459 0.000035335 -0.000010913 12 6 -0.000004288 -0.000011138 -0.000025415 13 6 -0.000002972 -0.000003316 -0.000010923 14 6 -0.000003161 0.000001951 0.000002861 15 6 0.000006004 -0.000003760 -0.000000576 16 6 0.000021453 0.000000274 0.000007287 17 6 0.000008868 0.000005029 0.000007506 18 6 0.000005508 0.000008403 -0.000005122 19 6 -0.000032506 0.000001314 -0.000027478 20 6 -0.000012727 -0.000003563 0.000000973 21 6 0.000005894 -0.000024547 -0.000015998 22 6 0.000001891 -0.000009728 -0.000001264 23 6 0.000032078 0.000002271 0.000021661 24 6 0.000000518 -0.000007048 -0.000008592 25 6 0.000005156 0.000011348 0.000001976 26 6 -0.000004676 0.000009422 -0.000022369 27 6 -0.000001628 -0.000013334 0.000021612 28 6 -0.000023628 0.000001005 -0.000018862 29 6 0.000011486 0.000002406 0.000012280 30 6 -0.000002660 0.000008149 0.000023204 31 6 0.000038978 -0.000010204 -0.000054559 32 1 -0.000004514 -0.000009099 0.000007207 33 1 0.000004376 -0.000000428 0.000000489 34 1 0.000001232 -0.000004212 0.000009741 35 1 -0.000002509 0.000003475 0.000000381 36 1 -0.000006368 -0.000001872 -0.000007515 37 1 0.000003984 -0.000004199 -0.000007899 38 1 0.000008218 0.000007862 0.000002874 39 1 0.000001016 0.000005030 0.000004293 40 1 0.000006606 -0.000000652 0.000002110 41 1 0.000002037 0.000004310 0.000004963 42 1 -0.000003122 0.000001792 0.000011373 43 1 0.000000975 -0.000005814 -0.000003605 44 1 -0.000003828 0.000004933 0.000007735 45 1 0.000000957 -0.000003245 0.000008772 46 1 -0.000004935 0.000002723 -0.000004491 47 1 0.000002085 -0.000000427 -0.000002092 48 1 0.000001150 0.000003781 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054559 RMS 0.000013181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030293 RMS 0.000007318 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.47D-08 DEPred=-1.07D-07 R= 7.95D-01 Trust test= 7.95D-01 RLast= 4.98D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00105 0.00358 0.00452 0.00534 0.00718 Eigenvalues --- 0.00840 0.01010 0.01289 0.01505 0.01682 Eigenvalues --- 0.01702 0.01801 0.01854 0.01989 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02177 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02216 Eigenvalues --- 0.02238 0.02246 0.02270 0.02276 0.02282 Eigenvalues --- 0.02391 0.02501 0.02510 0.02594 0.02818 Eigenvalues --- 0.02889 0.03894 0.04866 0.04919 0.05188 Eigenvalues --- 0.05449 0.05624 0.05695 0.05844 0.05892 Eigenvalues --- 0.06780 0.07983 0.08753 0.09360 0.12744 Eigenvalues --- 0.14649 0.15864 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16035 0.16082 0.16187 0.16349 0.17048 Eigenvalues --- 0.17798 0.18949 0.19899 0.21985 0.22294 Eigenvalues --- 0.22665 0.23033 0.23490 0.23839 0.24162 Eigenvalues --- 0.24314 0.24772 0.24875 0.24931 0.24994 Eigenvalues --- 0.25028 0.25235 0.25455 0.25985 0.26022 Eigenvalues --- 0.27729 0.28084 0.29302 0.29597 0.30378 Eigenvalues --- 0.31942 0.33271 0.33513 0.34383 0.34465 Eigenvalues --- 0.34474 0.34496 0.34694 0.34800 0.35153 Eigenvalues --- 0.35400 0.35406 0.35460 0.35477 0.35513 Eigenvalues --- 0.35584 0.35646 0.35825 0.35877 0.35999 Eigenvalues --- 0.36626 0.41384 0.41694 0.42342 0.42624 Eigenvalues --- 0.43019 0.43106 0.45244 0.45853 0.46387 Eigenvalues --- 0.46782 0.46978 0.47436 0.47633 0.47788 Eigenvalues --- 0.48131 0.48500 0.48850 0.50559 0.52607 Eigenvalues --- 0.53320 0.54095 0.56746 0.57823 0.61125 Eigenvalues --- 0.63225 0.66289 1.27744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.58044957D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31684 0.16064 -0.21864 -0.47723 0.04670 RFO-DIIS coefs: 0.14987 -0.00159 0.02341 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088707 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00002 0.00023 -0.00014 0.00009 3.30179 R2 3.23279 0.00000 -0.00013 0.00010 -0.00003 3.23275 R3 2.55197 0.00000 0.00001 0.00002 0.00003 2.55200 R4 2.53066 0.00002 -0.00001 0.00000 -0.00001 2.53066 R5 2.65381 0.00000 -0.00005 -0.00002 -0.00006 2.65374 R6 1.84542 0.00000 -0.00005 0.00002 -0.00002 1.84540 R7 2.55019 0.00001 -0.00006 0.00004 -0.00001 2.55018 R8 2.73646 0.00001 -0.00002 0.00001 -0.00000 2.73646 R9 2.53397 -0.00002 0.00003 -0.00003 0.00000 2.53397 R10 2.45350 -0.00001 0.00001 -0.00004 -0.00003 2.45347 R11 2.60100 -0.00001 0.00010 -0.00006 0.00004 2.60104 R12 2.49970 -0.00001 -0.00001 -0.00001 -0.00002 2.49968 R13 2.50103 0.00000 0.00006 -0.00006 -0.00000 2.50103 R14 2.55596 -0.00001 0.00010 -0.00007 0.00003 2.55599 R15 2.19708 -0.00003 0.00005 -0.00005 0.00000 2.19708 R16 2.94797 -0.00003 0.00005 -0.00005 -0.00000 2.94797 R17 2.92114 0.00000 -0.00001 -0.00000 -0.00001 2.92112 R18 2.89774 -0.00001 -0.00002 -0.00000 -0.00002 2.89772 R19 2.89048 0.00000 -0.00003 0.00003 -0.00000 2.89048 R20 2.84337 -0.00000 -0.00003 0.00001 -0.00002 2.84335 R21 2.06804 0.00001 -0.00003 0.00003 0.00001 2.06804 R22 2.06560 0.00000 -0.00001 0.00002 0.00000 2.06561 R23 2.05970 0.00001 -0.00004 0.00004 -0.00000 2.05970 R24 2.63644 -0.00001 -0.00008 0.00003 -0.00005 2.63640 R25 2.63857 -0.00001 0.00010 -0.00007 0.00003 2.63860 R26 2.06169 -0.00000 0.00003 -0.00003 0.00000 2.06170 R27 2.06544 0.00001 -0.00002 0.00003 0.00001 2.06545 R28 2.06551 0.00000 -0.00000 0.00001 0.00001 2.06552 R29 2.61649 0.00002 0.00002 0.00001 0.00003 2.61652 R30 2.62888 0.00001 -0.00006 0.00003 -0.00003 2.62885 R31 2.04878 -0.00000 -0.00001 0.00000 -0.00000 2.04878 R32 2.59441 -0.00000 -0.00001 -0.00000 -0.00001 2.59440 R33 2.77707 -0.00001 -0.00003 0.00001 -0.00002 2.77704 R34 2.62023 -0.00002 -0.00001 -0.00002 -0.00003 2.62019 R35 2.04740 -0.00000 0.00000 -0.00001 -0.00000 2.04740 R36 2.61855 -0.00000 0.00007 -0.00004 0.00003 2.61858 R37 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R38 2.04317 0.00001 -0.00003 0.00003 0.00000 2.04318 R39 2.04223 -0.00000 -0.00000 0.00000 -0.00000 2.04223 R40 2.65089 -0.00001 0.00006 -0.00006 -0.00001 2.65088 R41 2.65001 -0.00002 0.00002 -0.00004 -0.00002 2.65000 R42 2.04365 0.00000 -0.00001 0.00000 -0.00000 2.04365 R43 2.61618 -0.00000 0.00006 -0.00004 0.00002 2.61620 R44 2.05016 0.00001 -0.00006 0.00006 0.00000 2.05016 R45 2.61784 0.00001 -0.00001 0.00001 0.00001 2.61785 R46 2.04874 0.00001 -0.00001 0.00002 0.00001 2.04875 R47 2.65011 -0.00001 0.00000 -0.00002 -0.00002 2.65009 R48 2.04981 0.00000 -0.00003 0.00002 -0.00001 2.04981 R49 2.64794 -0.00001 0.00004 -0.00005 -0.00000 2.64793 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69921 0.00002 -0.00007 0.00008 0.00001 2.69922 A1 1.56368 0.00000 -0.00005 0.00004 -0.00002 1.56366 A2 1.86923 0.00001 0.00015 -0.00008 0.00007 1.86930 A3 2.09778 -0.00001 0.00004 -0.00007 -0.00004 2.09775 A4 1.91091 -0.00000 -0.00001 0.00002 0.00001 1.91093 A5 2.27379 0.00001 -0.00001 0.00004 0.00003 2.27382 A6 1.95562 0.00001 -0.00004 0.00007 0.00003 1.95565 A7 1.79345 0.00001 0.00001 -0.00000 0.00001 1.79346 A8 1.79136 0.00002 -0.00011 0.00012 0.00000 1.79136 A9 1.87368 0.00000 0.00007 -0.00004 0.00003 1.87372 A10 1.90479 0.00000 0.00022 -0.00016 0.00006 1.90485 A11 1.93175 -0.00000 -0.00003 0.00001 -0.00002 1.93173 A12 1.91955 -0.00000 -0.00027 0.00021 -0.00006 1.91949 A13 1.90847 -0.00000 -0.00001 -0.00002 -0.00003 1.90844 A14 1.92495 0.00000 0.00002 -0.00001 0.00001 1.92496 A15 1.94162 -0.00001 0.00014 -0.00012 0.00002 1.94164 A16 1.96932 -0.00000 -0.00003 0.00004 0.00001 1.96933 A17 1.85533 0.00000 -0.00012 0.00010 -0.00002 1.85531 A18 1.92011 0.00001 -0.00015 0.00013 -0.00002 1.92008 A19 1.90077 -0.00000 0.00001 -0.00002 -0.00000 1.90077 A20 1.87321 -0.00001 0.00015 -0.00014 0.00001 1.87322 A21 1.94421 0.00002 0.00001 0.00002 0.00003 1.94424 A22 1.89344 -0.00001 -0.00002 -0.00002 -0.00005 1.89339 A23 1.87756 -0.00000 0.00004 -0.00000 0.00004 1.87760 A24 1.89595 -0.00000 0.00005 -0.00002 0.00003 1.89598 A25 1.94585 -0.00001 -0.00003 -0.00001 -0.00004 1.94582 A26 1.90590 0.00000 -0.00005 0.00003 -0.00001 1.90589 A27 2.14701 -0.00002 0.00015 -0.00009 0.00006 2.14707 A28 2.10633 0.00001 -0.00008 0.00004 -0.00004 2.10629 A29 2.02984 0.00001 -0.00007 0.00004 -0.00003 2.02981 A30 1.92497 -0.00001 0.00013 -0.00013 -0.00000 1.92496 A31 1.93071 0.00000 0.00003 0.00000 0.00004 1.93075 A32 1.92003 0.00001 -0.00008 0.00009 0.00001 1.92004 A33 1.89967 -0.00000 -0.00001 0.00000 -0.00001 1.89966 A34 1.89649 -0.00000 -0.00005 0.00002 -0.00003 1.89646 A35 1.89124 -0.00000 -0.00003 0.00002 -0.00001 1.89123 A36 1.98257 -0.00000 0.00000 -0.00003 -0.00002 1.98255 A37 2.10953 -0.00001 -0.00005 0.00002 -0.00003 2.10950 A38 2.19078 0.00001 0.00004 0.00001 0.00006 2.19084 A39 2.08242 -0.00001 -0.00001 0.00000 -0.00001 2.08242 A40 2.04279 0.00001 -0.00007 0.00004 -0.00003 2.04276 A41 2.15797 -0.00000 0.00008 -0.00004 0.00003 2.15801 A42 2.13397 -0.00000 0.00003 -0.00003 0.00000 2.13398 A43 2.05638 -0.00000 0.00006 -0.00007 -0.00000 2.05637 A44 2.09280 0.00001 -0.00009 0.00009 0.00000 2.09281 A45 2.00080 -0.00001 -0.00002 -0.00002 -0.00004 2.00077 A46 2.07713 -0.00001 0.00002 -0.00003 -0.00002 2.07711 A47 2.20525 0.00001 0.00000 0.00005 0.00005 2.20530 A48 2.04867 -0.00000 -0.00001 0.00001 -0.00000 2.04866 A49 2.11064 -0.00001 -0.00000 -0.00002 -0.00002 2.11062 A50 2.12387 0.00001 0.00002 0.00001 0.00003 2.12390 A51 2.06660 0.00000 0.00001 0.00001 0.00002 2.06661 A52 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A53 2.09500 0.00000 -0.00001 -0.00001 -0.00002 2.09498 A54 1.92693 -0.00001 0.00006 -0.00007 -0.00001 1.92692 A55 2.14386 0.00001 -0.00019 0.00015 -0.00004 2.14382 A56 2.21237 -0.00000 0.00012 -0.00007 0.00005 2.21242 A57 1.92208 -0.00001 0.00011 -0.00006 0.00005 1.92213 A58 2.10712 0.00000 -0.00014 0.00009 -0.00005 2.10706 A59 2.25398 0.00000 0.00003 -0.00003 0.00001 2.25399 A60 2.06899 -0.00000 0.00006 -0.00003 0.00003 2.06902 A61 2.08489 -0.00000 -0.00003 0.00002 -0.00001 2.08488 A62 2.12931 0.00000 -0.00003 0.00001 -0.00002 2.12929 A63 2.12491 0.00001 0.00000 0.00003 0.00003 2.12494 A64 2.08525 -0.00000 0.00001 -0.00002 -0.00001 2.08524 A65 2.07303 -0.00001 -0.00001 -0.00002 -0.00003 2.07300 A66 2.00208 -0.00002 0.00005 -0.00006 -0.00001 2.00207 A67 2.12288 0.00001 -0.00002 0.00005 0.00003 2.12291 A68 2.15821 0.00000 -0.00003 0.00001 -0.00002 2.15819 A69 2.10937 0.00000 0.00000 0.00000 0.00001 2.10937 A70 2.10125 -0.00000 0.00006 -0.00003 0.00003 2.10128 A71 2.07255 -0.00000 -0.00006 0.00002 -0.00003 2.07251 A72 2.11000 0.00000 0.00005 -0.00003 0.00002 2.11002 A73 2.07349 -0.00000 0.00000 -0.00002 -0.00002 2.07347 A74 2.09970 -0.00000 -0.00005 0.00005 -0.00001 2.09969 A75 2.09087 0.00001 -0.00006 0.00007 0.00001 2.09088 A76 2.09913 -0.00000 -0.00002 0.00001 -0.00001 2.09912 A77 2.09318 -0.00001 0.00008 -0.00008 -0.00000 2.09318 A78 2.09019 0.00001 -0.00008 0.00008 -0.00000 2.09019 A79 2.10022 -0.00000 0.00002 -0.00001 0.00001 2.10024 A80 2.09277 -0.00001 0.00006 -0.00007 -0.00001 2.09276 A81 2.09290 -0.00002 0.00010 -0.00011 -0.00001 2.09289 A82 2.09444 0.00002 -0.00006 0.00007 0.00000 2.09445 A83 2.09584 0.00000 -0.00003 0.00004 0.00001 2.09585 A84 3.14170 -0.00002 0.00032 -0.00038 -0.00005 3.14165 A85 3.14178 -0.00003 0.00010 -0.00060 -0.00050 3.14128 D1 0.00669 -0.00000 0.00004 -0.00009 -0.00006 0.00663 D2 3.12319 0.00000 -0.00021 0.00023 0.00002 3.12322 D3 -0.00446 0.00000 0.00001 0.00003 0.00005 -0.00442 D4 3.13321 0.00000 0.00008 0.00007 0.00015 3.13336 D5 -2.81136 0.00000 0.00089 -0.00014 0.00076 -2.81060 D6 -0.73145 0.00000 0.00074 0.00000 0.00074 -0.73071 D7 1.39013 0.00001 0.00088 -0.00010 0.00078 1.39091 D8 3.10549 0.00000 0.00038 -0.00027 0.00011 3.10560 D9 0.00007 0.00000 0.00008 -0.00012 -0.00003 0.00004 D10 -0.98416 -0.00001 -0.00051 0.00006 -0.00044 -0.98460 D11 1.10189 -0.00000 -0.00046 0.00004 -0.00042 1.10147 D12 -3.12161 -0.00000 -0.00050 0.00006 -0.00044 -3.12205 D13 2.11273 -0.00001 -0.00013 -0.00013 -0.00027 2.11246 D14 -2.08441 -0.00000 -0.00009 -0.00016 -0.00024 -2.08465 D15 -0.02472 -0.00001 -0.00013 -0.00013 -0.00026 -0.02499 D16 -0.00525 -0.00000 -0.00007 0.00017 0.00011 -0.00514 D17 -3.13967 0.00000 -0.00014 0.00009 -0.00005 -3.13972 D18 -3.10586 0.00000 -0.00041 0.00035 -0.00005 -3.10591 D19 0.04291 0.00000 -0.00049 0.00027 -0.00022 0.04269 D20 -0.00689 0.00000 -0.00007 0.00013 0.00005 -0.00684 D21 -3.12202 -0.00000 0.00019 -0.00022 -0.00003 -3.12206 D22 0.00339 0.00000 0.00009 -0.00010 -0.00001 0.00338 D23 -3.13468 -0.00000 0.00002 -0.00011 -0.00009 -3.13477 D24 0.00518 -0.00000 -0.00008 0.00003 -0.00005 0.00513 D25 -3.14128 -0.00000 -0.00002 0.00006 0.00004 -3.14124 D26 0.00780 -0.00000 0.00002 -0.00015 -0.00013 0.00767 D27 -3.14132 -0.00000 0.00010 -0.00006 0.00004 -3.14128 D28 -0.00821 0.00000 0.00004 0.00007 0.00011 -0.00810 D29 3.13835 -0.00000 -0.00002 0.00004 0.00002 3.13837 D30 -0.92392 0.00000 0.00023 0.00005 0.00028 -0.92364 D31 1.24385 0.00001 0.00012 0.00016 0.00028 1.24413 D32 -2.99074 0.00000 0.00021 0.00008 0.00029 -2.99045 D33 -2.99433 -0.00000 0.00007 0.00015 0.00022 -2.99411 D34 -0.82655 0.00000 -0.00004 0.00025 0.00021 -0.82634 D35 1.22204 -0.00000 0.00005 0.00017 0.00022 1.22227 D36 1.17265 -0.00000 0.00022 0.00004 0.00026 1.17291 D37 -2.94276 0.00001 0.00011 0.00014 0.00026 -2.94251 D38 -0.89417 0.00000 0.00020 0.00006 0.00027 -0.89390 D39 1.16772 -0.00000 -0.00000 -0.00032 -0.00033 1.16739 D40 -0.91684 -0.00000 -0.00001 -0.00030 -0.00030 -0.91715 D41 -3.01784 -0.00000 0.00003 -0.00032 -0.00028 -3.01812 D42 -3.06429 0.00000 0.00006 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-3.11747 0.00000 -0.00028 0.00003 -0.00024 -3.11771 D61 1.06314 0.00000 -0.00037 0.00012 -0.00026 1.06289 D62 -1.02573 -0.00000 -0.00030 0.00003 -0.00027 -1.02600 D63 1.92162 0.00000 0.00029 -0.00003 0.00026 1.92188 D64 -1.24822 0.00000 0.00001 0.00034 0.00035 -1.24787 D65 -2.18202 0.00000 0.00034 -0.00006 0.00028 -2.18174 D66 0.93132 0.00000 0.00006 0.00031 0.00037 0.93169 D67 -0.11640 0.00000 0.00036 -0.00009 0.00027 -0.11613 D68 2.99694 0.00000 0.00008 0.00028 0.00036 2.99730 D69 -0.00120 -0.00000 0.00016 -0.00010 0.00006 -0.00114 D70 3.14130 -0.00000 0.00022 -0.00019 0.00003 3.14133 D71 3.13595 -0.00000 -0.00001 0.00007 0.00006 3.13601 D72 -0.00473 -0.00000 0.00004 -0.00001 0.00003 -0.00470 D73 3.14115 0.00000 -0.00013 0.00010 -0.00003 3.14112 D74 0.00796 -0.00000 -0.00014 0.00009 -0.00006 0.00790 D75 0.00389 -0.00000 0.00004 -0.00007 -0.00003 0.00386 D76 -3.12930 -0.00000 0.00003 -0.00008 -0.00006 -3.12936 D77 -3.13857 0.00000 -0.00000 -0.00002 -0.00003 -3.13860 D78 0.00303 0.00000 0.00003 -0.00004 -0.00001 0.00302 D79 0.00213 0.00000 -0.00006 0.00006 -0.00000 0.00213 D80 -3.13945 0.00000 -0.00002 0.00004 0.00002 -3.13943 D81 -0.00058 0.00000 -0.00010 0.00011 0.00001 -0.00057 D82 -3.14083 -0.00000 0.00002 -0.00002 -0.00000 -3.14083 D83 3.13244 0.00000 -0.00009 0.00012 0.00003 3.13248 D84 -0.00781 0.00000 0.00003 -0.00001 0.00002 -0.00779 D85 0.00169 -0.00000 -0.00006 0.00003 -0.00003 0.00166 D86 -3.13556 -0.00000 -0.00014 -0.00001 -0.00014 -3.13570 D87 3.13946 0.00000 0.00001 0.00004 0.00005 3.13952 D88 0.00221 -0.00000 -0.00007 0.00001 -0.00006 0.00215 D89 -3.04975 -0.00001 -0.00113 -0.00024 -0.00137 -3.05111 D90 0.09217 -0.00001 -0.00123 -0.00011 -0.00135 0.09082 D91 0.09582 -0.00001 -0.00120 -0.00025 -0.00145 0.09436 D92 -3.04545 -0.00001 -0.00131 -0.00013 -0.00143 -3.04688 D93 -3.14154 0.00000 -0.00005 0.00005 0.00001 -3.14153 D94 0.00153 -0.00000 -0.00001 -0.00002 -0.00002 0.00151 D95 0.00004 0.00000 -0.00008 0.00007 -0.00001 0.00003 D96 -3.14008 0.00000 -0.00004 0.00000 -0.00004 -3.14012 D97 3.14081 -0.00000 0.00012 -0.00013 -0.00001 3.14080 D98 -0.00227 -0.00000 0.00008 -0.00006 0.00002 -0.00225 D99 -0.00210 0.00000 0.00001 -0.00001 0.00000 -0.00210 D100 3.13800 0.00000 -0.00003 0.00006 0.00003 3.13804 D101 -3.13695 -0.00000 -0.00015 0.00008 -0.00007 -3.13703 D102 0.01152 -0.00000 -0.00027 0.00009 -0.00017 0.01135 D103 0.00431 -0.00000 -0.00004 -0.00005 -0.00009 0.00422 D104 -3.13039 -0.00000 -0.00016 -0.00003 -0.00020 -3.13059 D105 3.13787 -0.00000 0.00013 -0.00008 0.00006 3.13792 D106 -0.00182 -0.00000 0.00013 -0.00008 0.00005 -0.00178 D107 -0.00341 0.00000 0.00003 0.00005 0.00008 -0.00333 D108 3.14008 0.00000 0.00003 0.00004 0.00007 3.14015 D109 -0.00227 0.00000 0.00002 0.00002 0.00004 -0.00223 D110 -3.14053 0.00000 -0.00001 0.00001 -0.00000 -3.14053 D111 3.13255 0.00000 0.00014 0.00000 0.00014 3.13269 D112 -0.00571 0.00000 0.00011 -0.00001 0.00010 -0.00561 D113 0.00047 0.00000 0.00001 -0.00001 -0.00000 0.00047 D114 -3.13987 -0.00000 -0.00002 -0.00001 -0.00003 -3.13990 D115 3.14014 0.00000 0.00001 -0.00001 0.00001 3.14014 D116 -0.00021 -0.00000 -0.00002 -0.00000 -0.00002 -0.00023 D117 -0.00074 0.00000 0.00002 0.00002 0.00004 -0.00070 D118 -3.14101 0.00000 0.00002 0.00000 0.00002 -3.14099 D119 3.13753 0.00000 0.00005 0.00003 0.00008 3.13760 D120 -0.00274 0.00000 0.00005 0.00001 0.00006 -0.00269 D121 0.00163 -0.00000 -0.00003 -0.00002 -0.00005 0.00158 D122 -3.14128 -0.00000 -0.00003 -0.00000 -0.00004 -3.14132 D123 -3.14120 -0.00000 -0.00000 -0.00002 -0.00003 -3.14123 D124 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005034 0.000006 NO RMS Displacement 0.000887 0.000004 NO Predicted change in Energy=-7.046058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751010 -1.692942 2.572835 2 9 0 -3.566722 -1.119464 1.735082 3 9 0 -6.996956 -1.100604 -1.441810 4 8 0 -0.861910 0.283662 -1.252323 5 7 0 -2.131885 2.035280 0.726650 6 7 0 1.549585 -1.022210 0.234758 7 7 0 -1.829042 2.734773 -0.386962 8 7 0 -3.509411 3.735147 0.731352 9 7 0 8.648733 0.933296 -1.677665 10 6 0 -1.553506 -0.210505 -0.134488 11 6 0 -0.885078 -1.561868 0.266277 12 6 0 -1.431743 0.803535 1.025844 13 6 0 -3.028610 -0.454668 -0.474765 14 6 0 -0.802900 -2.515055 -0.927153 15 6 0 0.478752 -1.380669 0.875430 16 6 0 -3.962805 -0.893315 0.463973 17 6 0 -3.504554 -0.247374 -1.770963 18 6 0 2.650480 -0.966156 1.059010 19 6 0 -5.297372 -1.117596 0.171142 20 6 0 -4.835443 -0.459040 -2.116175 21 6 0 -3.135216 2.642166 1.377098 22 6 0 2.402850 -1.298041 2.367970 23 6 0 -5.710888 -0.891095 -1.132781 24 6 0 3.946007 -0.567106 0.491612 25 6 0 -2.684983 3.742232 -0.340896 26 6 0 5.124480 -0.593349 1.252089 27 6 0 4.014155 -0.147337 -0.844669 28 6 0 6.334388 -0.208245 0.700298 29 6 0 5.219124 0.239371 -1.408208 30 6 0 6.388427 0.211833 -0.636582 31 6 0 7.634526 0.609402 -1.210524 32 1 0 -1.527582 -2.007141 1.032141 33 1 0 -0.374259 1.034292 1.178440 34 1 0 -1.848521 0.404226 1.950412 35 1 0 -0.147079 -2.103387 -1.695732 36 1 0 -1.793768 -2.677861 -1.358771 37 1 0 -0.403664 -3.481045 -0.607493 38 1 0 -1.062194 1.237361 -1.315421 39 1 0 -2.796863 0.082523 -2.523130 40 1 0 -5.985919 -1.456710 0.935825 41 1 0 -5.192503 -0.295094 -3.126598 42 1 0 -3.548421 2.263363 2.301635 43 1 0 3.085623 -1.327766 3.205138 44 1 0 -2.705465 4.504627 -1.107629 45 1 0 5.103719 -0.923279 2.285395 46 1 0 3.103854 -0.128181 -1.433197 47 1 0 7.240024 -0.233203 1.296786 48 1 0 5.261124 0.564034 -2.442481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435483 0.000000 3 F 8.746383 4.675416 0.000000 4 O 4.597859 4.267242 6.292129 0.000000 5 N 5.061533 3.609446 6.181012 2.932122 0.000000 6 N 2.560119 5.332637 8.709787 3.119619 4.810761 7 N 5.917915 4.730512 6.521515 2.773470 1.349495 8 N 7.141877 4.957621 6.345872 4.780897 2.187955 9 N 9.345475 12.848268 15.779099 9.542289 11.100307 10 C 3.852014 2.893879 5.668555 1.404301 2.473788 11 C 2.830931 3.089388 6.362812 2.390118 3.834832 12 C 3.659233 2.959574 6.378610 2.405207 1.448071 13 C 5.010660 2.369587 4.135237 2.417501 2.906433 14 C 3.916685 4.083366 6.374314 2.818162 5.020639 15 C 1.747233 4.144042 7.831619 3.015743 4.301891 16 C 5.225586 1.350461 3.589018 3.734500 3.463803 17 C 6.250446 3.613414 3.610154 2.744914 3.651411 18 C 2.535324 6.255731 9.967206 4.386478 5.655979 19 C 6.533152 2.332608 2.343180 4.864473 4.502168 20 C 7.397147 4.108284 2.353404 4.133619 4.648926 21 C 5.943543 3.803185 6.071871 4.200514 1.340920 22 C 1.710699 6.005682 10.144445 5.125130 5.862489 23 C 7.492040 3.588069 1.339166 4.990684 4.983012 24 C 3.975802 7.634946 11.125250 5.184707 6.615771 25 C 7.059533 5.359407 6.577096 4.014474 2.087884 26 C 4.699012 8.720497 12.427535 6.548137 7.735671 27 C 4.971554 8.066588 11.068418 4.912022 6.708701 28 C 6.073288 9.996653 13.531802 7.472711 8.758532 29 C 6.288608 9.429623 12.289397 6.083194 7.862586 30 C 6.760843 10.319987 13.473655 7.276792 8.819245 31 C 8.185193 11.710402 14.732885 8.502781 10.058259 32 H 2.768472 2.332421 6.070939 3.302979 4.098740 33 H 3.263184 3.891058 7.435295 2.590339 2.072521 34 H 3.397512 2.306558 6.346501 3.353423 2.058694 35 H 4.381289 4.942929 6.927545 2.530929 5.189986 36 H 4.785759 3.891515 5.437628 3.106495 5.164978 37 H 3.826888 4.590169 7.059326 3.846923 5.932666 38 H 5.195471 4.597048 6.379926 0.976543 2.439461 39 H 6.458215 4.491083 4.495534 2.323671 3.849224 40 H 6.936989 2.570032 2.608095 5.837153 5.204933 41 H 8.352417 5.192175 2.596807 4.754145 5.444772 42 H 5.849018 3.429990 6.100988 4.875159 2.130533 43 H 2.446136 6.816021 11.104240 6.168361 6.683964 44 H 7.993929 6.360281 7.067333 4.608273 3.129097 45 H 4.429568 8.690101 12.662931 7.039949 7.970992 46 H 4.902310 7.450987 10.147514 3.991192 6.062876 47 H 6.772477 10.851881 14.523908 8.509198 9.659387 48 H 7.112557 9.910452 12.410999 6.243928 8.177074 6 7 8 9 10 6 N 0.000000 7 N 5.090832 0.000000 8 N 6.962219 2.252780 0.000000 9 N 7.607843 10.709575 12.707250 0.000000 10 C 3.228681 2.968892 4.488141 10.381491 0.000000 11 C 2.493955 4.447348 5.929737 10.044815 1.559997 12 C 3.584338 2.425602 3.605243 10.437518 1.545793 13 C 4.667482 3.408695 4.386392 11.820903 1.533406 14 C 3.018743 5.376380 7.010055 10.088992 2.550035 15 C 1.298320 4.884302 6.488280 8.866866 2.553290 16 C 5.518659 4.294188 4.658295 12.921842 2.574705 17 C 5.492505 3.689987 4.703411 12.210859 2.546762 18 C 1.376410 5.987806 7.755893 6.861221 4.434969 19 C 6.847917 5.213592 5.201899 14.216824 3.864292 20 C 6.827344 4.714771 5.240036 13.562960 3.841869 21 C 6.056398 2.196947 1.323487 12.292814 3.595057 22 C 2.314030 6.462363 7.935133 7.768982 4.806015 23 C 7.389304 5.363944 5.451936 14.485303 4.329389 24 C 2.452740 6.710103 8.611046 5.391902 5.546513 25 C 6.400223 1.322775 1.352571 11.752880 4.116671 26 C 3.741492 7.881265 9.672183 4.830576 6.831154 27 C 2.829253 6.531386 8.611712 4.831248 5.613128 28 C 4.875819 8.745574 10.604324 3.509134 7.931945 29 C 4.213840 7.546298 9.642899 3.509466 6.906032 30 C 5.069171 8.599671 10.594914 2.591012 7.968989 31 C 6.463552 9.734196 11.735779 1.162645 9.287090 32 H 3.327892 4.958878 6.082104 10.933737 2.142334 33 H 2.970001 2.731027 4.162174 9.464772 2.159611 34 H 4.065134 3.300779 3.916592 11.119137 2.193567 35 H 2.788261 5.286745 7.161320 9.305271 2.828166 36 H 4.056911 5.499297 6.959793 11.053867 2.764858 37 H 3.251221 6.380966 7.969417 10.128059 3.498900 38 H 3.785512 1.921545 4.051801 9.722437 1.931918 39 H 5.264788 3.540385 4.943788 11.508270 2.708766 40 H 7.580509 6.049622 5.755891 15.057075 4.727037 41 H 7.568564 5.291368 5.827471 13.970976 4.711918 42 H 6.407545 3.225995 2.152547 12.898623 4.004298 43 H 3.357966 7.318561 8.674514 7.739662 5.824337 44 H 7.103055 2.102347 2.149483 11.916256 4.950402 45 H 4.104481 8.281666 9.914736 5.632037 7.119166 46 H 2.448901 5.798670 7.959011 5.650857 4.835745 47 H 5.842220 9.689780 11.472484 3.491781 8.909278 48 H 4.843480 7.694655 9.851470 3.492448 7.236431 11 12 13 14 15 11 C 0.000000 12 C 2.543799 0.000000 13 C 2.523839 2.526834 0.000000 14 C 1.529574 3.901626 3.066535 0.000000 15 C 1.504637 2.905746 3.870671 2.485713 0.000000 16 C 3.155701 3.098592 1.395121 3.814482 4.487119 17 C 3.569299 3.636357 1.396289 3.626752 4.914721 18 C 3.671984 4.449433 5.904756 4.274314 2.218541 19 C 4.435624 4.400494 2.450296 4.833159 5.824847 20 C 4.743173 4.801204 2.441084 4.679997 6.167639 21 C 4.896013 2.530961 3.609868 6.111154 5.430989 22 C 3.911162 4.574060 6.188148 4.755606 2.436525 23 C 5.069096 5.083554 2.796081 5.173768 6.525660 24 C 4.937581 5.575325 7.042145 5.325365 3.582046 25 C 5.633986 3.474843 4.213071 6.560456 6.142702 26 C 6.166413 6.707200 8.335114 6.601203 4.727000 27 C 5.218965 5.836162 7.059166 5.368139 4.120549 28 C 7.358082 7.838524 9.439662 7.675340 5.974422 29 C 6.581007 7.104711 8.329353 6.639507 5.505512 30 C 7.540892 8.016784 9.441980 7.696463 6.304483 31 C 8.915100 9.340035 10.741324 9.001816 7.714706 32 H 1.094361 2.812317 2.633253 2.149878 2.107701 33 H 2.798753 1.093072 3.463476 4.149110 2.579045 34 H 2.762256 1.089944 2.830511 4.230355 3.123722 35 H 2.165033 4.184201 3.537267 1.091002 2.743148 36 H 2.170701 4.235277 2.692376 1.092987 3.440743 37 H 2.162979 4.699188 4.008356 1.093027 2.718327 38 H 3.220065 2.409625 2.726986 3.781350 3.745453 39 H 3.760284 3.870224 2.130277 3.642862 4.941740 40 H 5.145671 5.085011 3.426301 5.608429 6.465401 41 H 5.627631 5.709035 3.426385 5.388358 7.025513 42 H 5.086105 2.870377 3.919986 6.387193 5.615261 43 H 4.945521 5.449620 7.189425 5.797077 3.496586 44 H 6.481033 4.457820 5.009945 7.275182 6.979145 45 H 6.352190 6.876090 8.600746 6.909584 4.856698 46 H 4.566755 5.242768 6.215488 4.606080 3.713441 47 H 8.297264 8.737722 10.422681 8.651092 6.870882 48 H 7.045043 7.541956 8.580754 6.967740 6.136895 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.640400 6.812477 0.000000 19 C 1.384601 2.782670 7.998724 0.000000 20 C 2.758125 1.391128 8.147270 2.424643 0.000000 21 C 3.744106 4.289073 6.826086 4.501673 4.971037 22 C 6.656618 7.289176 1.372896 8.009496 8.555954 23 C 2.367577 2.385280 8.644192 1.386547 1.385691 24 C 7.915585 7.793095 1.469548 9.265300 9.161118 25 C 4.875340 4.316683 7.252298 5.541181 5.042497 26 C 9.126328 9.149796 2.509371 10.490866 10.514909 27 C 8.117938 7.576214 2.480740 9.416890 8.945908 28 C 10.322662 10.144627 3.778132 11.679245 11.522176 29 C 9.439061 8.744775 3.760106 10.720653 10.103629 30 C 10.468075 9.968389 4.270239 11.788881 11.340835 31 C 11.813559 11.186030 5.698586 13.119661 12.548382 32 H 2.737469 3.855203 4.305876 3.967862 4.821873 33 H 4.135673 4.487805 3.628374 5.466471 5.743404 34 H 2.891939 4.125004 4.786811 4.168491 5.118990 35 H 4.548447 3.837068 4.087570 5.566195 4.986122 36 H 3.348391 3.000660 5.341062 4.129201 3.840393 37 H 4.529003 4.628802 4.292982 5.490040 5.572190 38 H 4.014918 2.894318 4.927206 5.068769 4.213833 39 H 3.351785 1.084166 6.603408 3.866773 2.148188 40 H 2.152452 3.866053 8.651197 1.083437 3.410813 41 H 3.842164 2.165455 8.915269 3.400382 1.084124 42 H 3.676048 4.784535 7.099316 4.362191 5.346489 43 H 7.575162 8.328221 2.219454 8.917618 9.581980 44 H 5.760956 4.864162 7.956755 6.321600 5.494721 45 H 9.247720 9.540086 2.743034 10.615578 10.880086 46 H 7.356789 6.618108 2.668117 8.610078 7.975485 47 H 11.253120 11.173954 4.653781 12.618856 12.550546 48 H 9.780194 8.828728 4.627892 11.006395 10.153513 21 22 23 24 25 21 C 0.000000 22 C 6.868568 0.000000 23 C 5.041579 8.846106 0.000000 24 C 7.824783 2.536990 9.797920 0.000000 25 C 2.089105 7.656916 5.590251 7.951949 0.000000 26 C 8.871683 3.024740 11.098714 1.402787 9.073179 27 C 7.989436 3.773788 9.757697 1.402319 7.762796 28 C 9.912432 4.407468 12.203079 2.424190 9.901486 29 C 9.128328 4.955256 10.991769 2.424985 8.711149 30 C 10.033006 5.214583 12.159609 2.800890 9.740531 31 C 11.261229 6.619244 13.429728 4.229257 10.819573 32 H 4.931485 4.211360 4.840712 5.685600 6.023297 33 H 3.201189 3.816686 6.126048 4.658423 3.870500 34 H 2.644362 4.598502 5.108993 6.053770 4.134253 35 H 6.394649 4.864606 5.722110 4.888556 6.515199 36 H 6.130837 5.779628 4.311314 6.389383 6.561093 37 H 6.992403 4.636314 5.928777 5.349646 7.579659 38 H 3.677032 5.657045 5.116057 5.621703 3.139670 39 H 4.677397 7.270889 3.372320 7.414646 4.262410 40 H 5.012187 8.511619 2.162104 9.981577 6.289292 41 H 5.757014 9.427914 2.144585 9.832487 5.508883 42 H 1.081202 6.935822 5.140241 8.213050 3.148897 43 H 7.602693 1.080701 9.817679 2.946538 8.460446 44 H 3.134855 8.476180 6.176327 8.515993 1.081455 45 H 9.023162 2.727995 11.341987 2.164442 9.451364 46 H 7.382316 4.038422 8.852794 2.146338 7.048678 47 H 10.766606 5.067502 13.193246 3.407396 10.816278 48 H 9.455493 5.897245 11.145302 3.408506 8.812391 26 27 28 29 30 26 C 0.000000 27 C 2.414154 0.000000 28 C 1.384433 2.788210 0.000000 29 C 2.789186 1.385305 2.426927 0.000000 30 C 2.411008 2.410284 1.402367 1.401226 0.000000 31 C 3.716370 3.716663 2.451560 2.451564 1.428367 32 H 6.804198 6.139393 8.071971 7.517990 8.388783 33 H 5.735047 4.974675 6.839478 6.213580 7.050154 34 H 7.078528 6.518257 8.300476 7.826821 8.635790 35 H 6.225688 4.676143 7.165329 5.862365 7.013906 36 H 7.682704 6.356086 8.741035 7.595614 8.707480 37 H 6.508242 5.539584 7.604136 6.789580 7.731151 38 H 6.943957 5.282832 7.801431 6.360782 7.551443 39 H 8.800952 7.018549 9.687868 8.094671 9.377918 40 H 11.148381 10.241392 12.385641 11.572562 12.584950 41 H 11.211690 9.486390 12.145859 10.566007 11.856438 42 H 9.191385 8.538341 10.312276 9.732900 10.563279 43 H 2.917312 4.319320 4.252296 5.318902 5.295063 44 H 9.636683 8.176993 10.353681 9.004548 10.067217 45 H 1.084899 3.403900 2.130341 3.873987 3.387758 46 H 3.392650 1.084150 3.872282 2.147112 3.396856 47 H 2.146446 3.872910 1.084711 3.409451 2.158977 48 H 3.874023 2.148018 3.409600 1.084846 2.157807 31 32 33 34 35 31 C 0.000000 32 H 9.788773 0.000000 33 H 8.368292 3.256051 0.000000 34 H 9.998090 2.600176 1.779431 0.000000 35 H 8.255182 3.058814 4.261162 4.741033 0.000000 36 H 9.986031 2.497435 4.715138 4.522494 1.776274 37 H 9.039242 2.474669 4.855789 4.870916 1.774272 38 H 8.719993 4.031678 2.594963 3.460938 3.484633 39 H 10.526842 4.314826 4.525096 4.584258 3.533291 40 H 13.942459 4.493220 6.144484 4.648713 6.437029 41 H 13.000851 5.801540 6.596673 6.119419 5.547397 42 H 11.837616 4.892096 3.584340 2.543503 6.827634 43 H 6.628968 5.144427 4.653774 5.377724 5.922033 44 H 11.049832 6.954793 4.764857 5.186449 7.110349 45 H 4.579907 6.835170 5.921627 7.085769 6.694243 46 H 4.595716 5.573023 4.502139 6.021485 3.812994 47 H 2.674363 8.949180 7.719965 9.134287 8.186699 48 H 2.674475 8.048010 6.714890 8.358834 6.076300 36 37 38 39 40 36 H 0.000000 37 H 1.772544 0.000000 38 H 3.983220 4.816448 0.000000 39 H 3.159375 4.700647 2.408586 0.000000 40 H 4.932597 6.135254 6.047247 4.950121 0.000000 41 H 4.511562 6.279264 4.763217 2.499172 4.299087 42 H 6.394769 7.165943 4.507450 5.347828 4.652502 43 H 6.816193 5.598919 6.649791 8.331003 9.351967 44 H 7.244474 8.325827 3.663134 4.644029 7.104550 45 H 7.995863 6.726234 7.460075 9.303372 11.184183 46 H 5.522057 4.922008 4.385719 6.004232 9.486898 47 H 9.728193 8.520606 8.826835 10.743861 13.287319 48 H 7.839376 7.198588 6.458172 8.072763 11.916054 41 42 43 44 45 41 H 0.000000 42 H 6.222091 0.000000 43 H 10.473045 7.597570 0.000000 44 H 5.770521 4.166164 9.281890 0.000000 45 H 11.648882 9.220329 2.254384 10.097432 0.000000 46 H 8.469062 7.995075 4.790981 7.437546 4.296460 47 H 13.196132 11.119043 4.700950 11.275682 2.453030 48 H 10.511158 10.149012 6.340924 8.987583 4.958799 46 47 48 46 H 0.000000 47 H 4.956989 0.000000 48 H 2.480248 4.305084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757837 0.0624587 0.0596429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8221177851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000002 -0.000067 0.000025 Rot= 1.000000 -0.000029 -0.000003 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2490 1011. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3050 1655. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043616 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016649 -0.000003447 -0.000039566 2 9 0.000004516 -0.000001057 -0.000006956 3 9 -0.000020712 -0.000001541 -0.000002660 4 8 0.000003427 -0.000004621 -0.000015839 5 7 -0.000004351 0.000027045 0.000057739 6 7 0.000011960 0.000000797 0.000016002 7 7 -0.000002408 0.000004344 -0.000000665 8 7 0.000031505 -0.000004320 -0.000005904 9 7 -0.000023613 -0.000010166 0.000018622 10 6 0.000007446 -0.000036338 0.000028301 11 6 -0.000002529 0.000029153 -0.000010631 12 6 -0.000003444 -0.000006615 -0.000024168 13 6 -0.000007148 0.000004331 -0.000038567 14 6 -0.000003532 -0.000001996 -0.000003978 15 6 0.000005121 -0.000002385 0.000029274 16 6 0.000008713 -0.000005386 0.000030518 17 6 0.000014359 0.000004938 0.000015354 18 6 -0.000015027 0.000006928 -0.000013606 19 6 -0.000019924 0.000001506 -0.000017564 20 6 -0.000024968 -0.000006274 0.000004256 21 6 -0.000003340 -0.000037056 -0.000028766 22 6 0.000011575 -0.000007401 0.000008673 23 6 0.000039179 0.000009398 0.000006634 24 6 0.000006308 -0.000004439 -0.000006213 25 6 -0.000019463 0.000009694 0.000006902 26 6 0.000004808 0.000011477 -0.000019198 27 6 -0.000004087 -0.000007268 0.000007424 28 6 -0.000029511 -0.000005978 -0.000008792 29 6 0.000010191 -0.000001775 0.000016286 30 6 0.000002313 -0.000003094 0.000008445 31 6 0.000030787 0.000022921 -0.000038120 32 1 0.000003570 -0.000010075 0.000006364 33 1 0.000002473 -0.000001706 -0.000000104 34 1 -0.000001801 -0.000004208 0.000010431 35 1 -0.000002824 0.000004035 0.000001121 36 1 -0.000005700 0.000001504 -0.000005448 37 1 0.000000853 -0.000002191 -0.000006732 38 1 0.000003353 0.000016770 -0.000002567 39 1 0.000002598 0.000003207 0.000003855 40 1 0.000004969 -0.000001682 0.000002401 41 1 0.000001728 0.000004458 0.000003368 42 1 -0.000003595 0.000007450 0.000011666 43 1 0.000002693 -0.000005492 -0.000004901 44 1 -0.000002109 0.000004480 0.000007446 45 1 0.000000953 -0.000003656 0.000007817 46 1 -0.000001870 0.000002925 -0.000003423 47 1 0.000003847 -0.000001074 -0.000000725 48 1 -0.000000642 0.000003881 -0.000003803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057739 RMS 0.000014416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032536 RMS 0.000007271 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.21D-08 DEPred=-7.05D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.76D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00103 0.00314 0.00375 0.00466 0.00720 Eigenvalues --- 0.00817 0.01006 0.01294 0.01511 0.01687 Eigenvalues --- 0.01737 0.01801 0.01965 0.02001 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02275 0.02283 Eigenvalues --- 0.02407 0.02508 0.02559 0.02718 0.02887 Eigenvalues --- 0.03530 0.03900 0.04886 0.04957 0.05387 Eigenvalues --- 0.05623 0.05695 0.05797 0.05900 0.05969 Eigenvalues --- 0.06799 0.08038 0.08639 0.09376 0.12766 Eigenvalues --- 0.14685 0.15879 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16048 0.16082 0.16225 0.16372 0.17124 Eigenvalues --- 0.17794 0.18940 0.20839 0.21988 0.22334 Eigenvalues --- 0.22667 0.23406 0.23553 0.23874 0.24187 Eigenvalues --- 0.24369 0.24770 0.24840 0.24986 0.24995 Eigenvalues --- 0.25039 0.25208 0.25531 0.25969 0.26286 Eigenvalues --- 0.27562 0.27924 0.29223 0.29949 0.31021 Eigenvalues --- 0.31859 0.33413 0.33749 0.34400 0.34460 Eigenvalues --- 0.34491 0.34515 0.34747 0.34793 0.35179 Eigenvalues --- 0.35395 0.35405 0.35470 0.35480 0.35535 Eigenvalues --- 0.35617 0.35649 0.35858 0.35928 0.36026 Eigenvalues --- 0.36448 0.41242 0.41685 0.42378 0.42843 Eigenvalues --- 0.43089 0.43450 0.45352 0.46288 0.46474 Eigenvalues --- 0.46764 0.47177 0.47559 0.47641 0.47814 Eigenvalues --- 0.48118 0.48771 0.49426 0.50084 0.52518 Eigenvalues --- 0.53366 0.54793 0.56926 0.60577 0.60988 Eigenvalues --- 0.63823 0.65840 1.27905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68955422D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.31983 -0.92850 -0.28225 -0.10908 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169012 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30179 -0.00003 0.00022 -0.00013 0.00009 3.30188 R2 3.23275 0.00001 -0.00008 0.00004 -0.00004 3.23271 R3 2.55200 -0.00001 0.00006 -0.00002 0.00004 2.55204 R4 2.53066 0.00002 -0.00003 0.00003 0.00001 2.53066 R5 2.65374 0.00002 -0.00013 0.00008 -0.00005 2.65369 R6 1.84540 0.00001 -0.00005 0.00004 -0.00001 1.84539 R7 2.55018 0.00002 -0.00004 0.00002 -0.00002 2.55016 R8 2.73646 0.00001 -0.00002 0.00003 0.00001 2.73647 R9 2.53397 -0.00002 0.00002 -0.00002 -0.00000 2.53397 R10 2.45347 -0.00000 -0.00006 0.00001 -0.00005 2.45342 R11 2.60104 -0.00002 0.00009 -0.00005 0.00005 2.60108 R12 2.49968 0.00000 -0.00004 0.00002 -0.00002 2.49966 R13 2.50103 0.00000 -0.00000 -0.00000 -0.00000 2.50102 R14 2.55599 -0.00002 0.00008 -0.00005 0.00002 2.55601 R15 2.19708 -0.00003 0.00001 -0.00002 -0.00001 2.19708 R16 2.94797 -0.00002 0.00005 -0.00006 -0.00002 2.94795 R17 2.92112 0.00000 -0.00004 0.00002 -0.00002 2.92110 R18 2.89772 -0.00000 -0.00003 0.00001 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84335 -0.00000 -0.00003 0.00000 -0.00003 2.84333 R21 2.06804 0.00001 -0.00000 0.00001 0.00001 2.06805 R22 2.06561 0.00000 0.00001 0.00000 0.00001 2.06561 R23 2.05970 0.00001 -0.00001 0.00002 0.00001 2.05970 R24 2.63640 0.00001 -0.00009 0.00004 -0.00006 2.63634 R25 2.63860 -0.00002 0.00008 -0.00005 0.00003 2.63863 R26 2.06170 -0.00000 0.00001 -0.00001 0.00000 2.06170 R27 2.06545 0.00001 0.00001 0.00001 0.00002 2.06546 R28 2.06552 0.00000 0.00001 -0.00000 0.00001 2.06553 R29 2.61652 0.00001 0.00005 -0.00000 0.00004 2.61656 R30 2.62885 0.00001 -0.00006 0.00003 -0.00003 2.62882 R31 2.04878 0.00000 -0.00001 0.00000 -0.00000 2.04877 R32 2.59440 0.00000 -0.00003 0.00002 -0.00001 2.59439 R33 2.77704 0.00000 -0.00004 0.00001 -0.00002 2.77702 R34 2.62019 -0.00001 -0.00005 0.00000 -0.00005 2.62015 R35 2.04740 -0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61858 -0.00001 0.00007 -0.00003 0.00003 2.61861 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04223 -0.00000 -0.00000 -0.00000 -0.00001 2.04222 R40 2.65088 -0.00001 0.00000 -0.00001 -0.00000 2.65088 R41 2.65000 -0.00001 -0.00001 -0.00000 -0.00002 2.64998 R42 2.04365 0.00000 -0.00000 0.00000 -0.00000 2.04365 R43 2.61620 -0.00001 0.00004 -0.00003 0.00001 2.61621 R44 2.05016 0.00001 -0.00001 0.00002 0.00001 2.05017 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04875 0.00000 0.00001 0.00000 0.00001 2.04875 R47 2.65009 -0.00000 -0.00003 0.00000 -0.00003 2.65006 R48 2.04981 0.00000 -0.00002 0.00001 -0.00000 2.04980 R49 2.64793 -0.00001 0.00001 -0.00001 -0.00001 2.64793 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69922 0.00002 0.00000 0.00002 0.00002 2.69925 A1 1.56366 0.00000 -0.00004 0.00002 -0.00002 1.56364 A2 1.86930 0.00001 0.00011 0.00004 0.00016 1.86946 A3 2.09775 -0.00001 -0.00004 -0.00003 -0.00006 2.09768 A4 1.91093 -0.00001 0.00002 -0.00003 -0.00000 1.91092 A5 2.27382 0.00001 0.00003 0.00004 0.00007 2.27389 A6 1.95565 0.00001 0.00005 -0.00001 0.00004 1.95569 A7 1.79346 0.00001 0.00001 0.00000 0.00002 1.79347 A8 1.79136 0.00002 -0.00001 0.00000 -0.00000 1.79136 A9 1.87372 -0.00000 0.00007 -0.00002 0.00005 1.87377 A10 1.90485 0.00000 0.00010 0.00002 0.00012 1.90497 A11 1.93173 0.00000 -0.00004 0.00001 -0.00003 1.93171 A12 1.91949 0.00001 -0.00011 0.00006 -0.00005 1.91944 A13 1.90844 -0.00000 -0.00004 -0.00001 -0.00005 1.90839 A14 1.92496 -0.00001 0.00002 -0.00006 -0.00004 1.92492 A15 1.94164 -0.00001 0.00006 -0.00007 -0.00001 1.94163 A16 1.96933 0.00000 0.00002 0.00002 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0.00001 -0.00002 0.00001 D96 -3.14012 0.00000 -0.00007 0.00004 -0.00003 -3.14014 D97 3.14080 -0.00000 0.00000 0.00001 0.00001 3.14081 D98 -0.00225 -0.00000 0.00005 -0.00003 0.00002 -0.00223 D99 -0.00210 0.00000 -0.00000 0.00002 0.00002 -0.00207 D100 3.13804 0.00000 0.00004 -0.00001 0.00003 3.13807 D101 -3.13703 -0.00000 -0.00017 0.00001 -0.00016 -3.13718 D102 0.01135 -0.00000 -0.00038 0.00002 -0.00037 0.01098 D103 0.00422 -0.00000 -0.00018 -0.00000 -0.00018 0.00404 D104 -3.13059 -0.00000 -0.00039 0.00001 -0.00039 -3.13098 D105 3.13792 -0.00000 0.00013 -0.00001 0.00012 3.13804 D106 -0.00178 -0.00000 0.00011 -0.00001 0.00010 -0.00168 D107 -0.00333 0.00000 0.00014 -0.00000 0.00014 -0.00319 D108 3.14015 0.00000 0.00012 -0.00000 0.00012 3.14027 D109 -0.00223 0.00000 0.00008 0.00001 0.00010 -0.00214 D110 -3.14053 -0.00000 -0.00001 -0.00001 -0.00002 -3.14055 D111 3.13269 0.00000 0.00030 0.00001 0.00030 3.13299 D112 -0.00561 0.00000 0.00020 -0.00002 0.00019 -0.00542 D113 0.00047 -0.00000 -0.00001 -0.00001 -0.00002 0.00045 D114 -3.13990 -0.00000 -0.00005 0.00000 -0.00005 -3.13995 D115 3.14014 -0.00000 0.00001 -0.00001 -0.00000 3.14014 D116 -0.00023 -0.00000 -0.00003 0.00000 -0.00003 -0.00026 D117 -0.00070 -0.00000 0.00005 -0.00003 0.00003 -0.00068 D118 -3.14099 -0.00000 0.00001 -0.00004 -0.00003 -3.14102 D119 3.13760 0.00000 0.00014 -0.00000 0.00014 3.13774 D120 -0.00269 0.00000 0.00010 -0.00001 0.00008 -0.00260 D121 0.00158 -0.00000 -0.00009 0.00002 -0.00006 0.00152 D122 -3.14132 0.00000 -0.00004 0.00004 -0.00001 -3.14133 D123 -3.14123 -0.00000 -0.00004 0.00001 -0.00004 -3.14126 D124 -0.00094 0.00000 -0.00000 0.00002 0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010647 0.000006 NO RMS Displacement 0.001690 0.000004 NO Predicted change in Energy=-7.874541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750858 -1.694670 2.572133 2 9 0 -3.566276 -1.120651 1.734943 3 9 0 -6.997436 -1.100308 -1.440970 4 8 0 -0.862322 0.283519 -1.252743 5 7 0 -2.131227 2.035190 0.726678 6 7 0 1.549378 -1.022205 0.234528 7 7 0 -1.827569 2.735001 -0.386500 8 7 0 -3.507846 3.735787 0.731570 9 7 0 8.648508 0.934014 -1.677218 10 6 0 -1.553622 -0.210694 -0.134782 11 6 0 -0.885252 -1.562157 0.265708 12 6 0 -1.431578 0.803119 1.025705 13 6 0 -3.028813 -0.454740 -0.474710 14 6 0 -0.803146 -2.515101 -0.927917 15 6 0 0.478579 -1.381207 0.874901 16 6 0 -3.962722 -0.893876 0.464039 17 6 0 -3.505157 -0.246767 -1.770670 18 6 0 2.650267 -0.966497 1.058852 19 6 0 -5.297391 -1.118066 0.171495 20 6 0 -4.836127 -0.458300 -2.115591 21 6 0 -3.134596 2.642244 1.376906 22 6 0 2.402607 -1.299344 2.367555 23 6 0 -5.711290 -0.890914 -1.132167 24 6 0 3.945748 -0.567036 0.491668 25 6 0 -2.683019 3.742863 -0.340386 26 6 0 5.123687 -0.590249 1.253069 27 6 0 4.014427 -0.149913 -0.845406 28 6 0 6.333570 -0.204967 0.701337 29 6 0 5.219369 0.236986 -1.408882 30 6 0 6.388147 0.212347 -0.636372 31 6 0 7.634231 0.610120 -1.210236 32 1 0 -1.527777 -2.007572 1.031478 33 1 0 -0.374033 1.033500 1.178462 34 1 0 -1.848573 0.403760 1.950160 35 1 0 -0.147534 -2.103177 -1.696541 36 1 0 -1.794063 -2.678006 -1.359405 37 1 0 -0.403672 -3.481093 -0.608545 38 1 0 -1.061693 1.237440 -1.315253 39 1 0 -2.797701 0.083587 -2.522856 40 1 0 -5.985658 -1.457584 0.936247 41 1 0 -5.193494 -0.293821 -3.125817 42 1 0 -3.548415 2.263176 2.301062 43 1 0 3.085376 -1.329820 3.204697 44 1 0 -2.702777 4.505644 -1.106751 45 1 0 5.102571 -0.917738 2.287149 46 1 0 3.104533 -0.132980 -1.434638 47 1 0 7.238767 -0.227569 1.298581 48 1 0 5.261754 0.559541 -2.443794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434865 0.000000 3 F 8.746103 4.675436 0.000000 4 O 4.598397 4.267239 6.292061 0.000000 5 N 5.062012 3.610443 6.181426 2.931992 0.000000 6 N 2.560125 5.332059 8.709846 3.119805 4.810065 7 N 5.918090 4.731773 6.522962 2.773418 1.349485 8 N 7.142415 4.959351 6.347045 4.780634 2.187953 9 N 9.345579 12.847779 15.779411 9.542494 11.099278 10 C 3.852298 2.893901 5.668566 1.404272 2.473809 11 C 2.830902 3.088927 6.362771 2.390134 3.834821 12 C 3.659702 2.959872 6.378580 2.405279 1.448076 13 C 5.010648 2.369572 4.135261 2.417447 2.906673 14 C 3.916425 4.082916 6.374487 2.818028 5.020620 15 C 1.747281 4.143478 7.831536 3.015990 4.301723 16 C 5.225243 1.350479 3.589033 3.734446 3.464503 17 C 6.250602 3.613410 3.610158 2.744819 3.651268 18 C 2.535353 6.255099 9.967205 4.386831 5.655364 19 C 6.532751 2.332624 2.343184 4.864435 4.502870 20 C 7.397146 4.108266 2.353411 4.133513 4.648922 21 C 5.944253 3.804460 6.071956 4.200223 1.340918 22 C 1.710676 6.004972 10.144224 5.125600 5.862358 23 C 7.491810 3.588062 1.339169 4.990624 4.983396 24 C 3.975829 7.634312 11.125319 5.184973 6.614864 25 C 7.059819 5.361054 6.578889 4.014274 2.087881 26 C 4.699076 8.719460 12.427374 6.547890 7.733291 27 C 4.971593 8.066449 11.068833 4.912888 6.709336 28 C 6.073366 9.995688 13.531697 7.472477 8.756240 29 C 6.288670 9.429441 12.289821 6.083872 7.862913 30 C 6.760936 10.319426 13.473837 7.276969 8.818186 31 C 8.185304 11.709867 14.733107 8.502933 10.057167 32 H 2.768339 2.331731 6.070691 3.302967 4.098899 33 H 3.263527 3.891073 7.435323 2.590686 2.072492 34 H 3.398131 2.306653 6.346083 3.353466 2.058729 35 H 4.381274 4.942493 6.927642 2.530651 5.189712 36 H 4.785454 3.891155 5.437910 3.106469 5.165234 37 H 3.826351 4.589737 7.059659 3.846772 5.932676 38 H 5.195612 4.597524 6.380745 0.976536 2.439219 39 H 6.458590 4.491074 4.495537 2.323543 3.848690 40 H 6.936352 2.569990 2.608161 5.837096 5.205769 41 H 8.352504 5.192155 2.596793 4.754028 5.444583 42 H 5.849937 3.430903 6.100129 4.874800 2.130513 43 H 2.446064 6.815306 11.103962 6.168950 6.684071 44 H 7.994103 6.362080 7.069830 4.608138 3.129102 45 H 4.429701 8.688787 12.662637 7.039446 7.967602 46 H 4.902334 7.451271 10.148179 3.992806 6.065100 47 H 6.772540 10.850666 14.523646 8.508708 9.656290 48 H 7.112607 9.910550 12.411627 6.244925 8.178362 6 7 8 9 10 6 N 0.000000 7 N 5.089798 0.000000 8 N 6.961397 2.252773 0.000000 9 N 7.607839 10.707833 12.705477 0.000000 10 C 3.228552 2.969096 4.488237 10.381374 0.000000 11 C 2.493981 4.447348 5.929860 10.044819 1.559988 12 C 3.583834 2.425552 3.605267 10.437005 1.545782 13 C 4.667426 3.409578 4.386924 11.820934 1.533394 14 C 3.019004 5.376444 7.010200 10.089182 2.550013 15 C 1.298296 4.883914 6.488124 8.866865 2.553312 16 C 5.518369 4.295468 4.659642 12.921659 2.574701 17 C 5.492763 3.690687 4.703398 12.211247 2.546747 18 C 1.376434 5.986748 7.755060 6.861261 4.434939 19 C 6.847730 5.215088 5.203464 14.216780 3.864315 20 C 6.827571 4.715756 5.240327 13.563410 3.841842 21 C 6.055809 2.196935 1.323484 12.291756 3.594987 22 C 2.314003 6.461823 7.934888 7.769128 4.806100 23 C 7.389343 5.365312 5.452985 14.485553 4.329397 24 C 2.452731 6.708637 8.609756 5.391954 5.546394 25 C 6.399186 1.322764 1.352583 11.750755 4.116846 26 C 3.741617 7.878162 9.669018 4.830561 6.830567 27 C 2.829067 6.531634 8.612208 4.831305 5.613543 28 C 4.875888 8.742482 10.601129 3.509094 7.931389 29 C 4.213691 7.546170 9.642999 3.509536 6.906313 30 C 5.069149 8.597919 10.593233 2.591021 7.968831 31 C 6.463533 9.732385 11.733980 1.162642 9.286925 32 H 3.327906 4.959086 6.082499 10.933743 2.142335 33 H 2.969249 2.730747 4.162074 9.464198 2.159643 34 H 4.064829 3.300774 3.916702 11.118801 2.193520 35 H 2.788734 5.286464 7.161070 9.305657 2.828015 36 H 4.057204 5.499847 6.960314 11.054184 2.764986 37 H 3.251355 6.380957 7.969640 10.128040 3.498907 38 H 3.784906 1.921415 4.051529 9.721681 1.931994 39 H 5.265267 3.540505 4.943092 11.508867 2.708732 40 H 7.580154 6.051210 5.757825 15.056851 4.727026 41 H 7.568935 5.292171 5.827399 13.971651 4.711886 42 H 6.407166 3.225976 2.152565 12.897996 4.004069 43 H 3.357949 7.318230 8.674521 7.739928 5.824505 44 H 7.101899 2.102362 2.149475 11.913591 4.950670 45 H 4.104796 8.277545 9.910319 5.631950 7.118327 46 H 2.448539 5.800823 7.961368 5.650927 4.836743 47 H 5.842329 9.685803 11.468191 3.491708 8.908475 48 H 4.843250 7.695686 9.852785 3.492559 7.236999 11 12 13 14 15 11 C 0.000000 12 C 2.543737 0.000000 13 C 2.523776 2.526780 0.000000 14 C 1.529570 3.901557 3.066606 0.000000 15 C 1.504623 2.905636 3.870606 2.485696 0.000000 16 C 3.155433 3.098701 1.395090 3.814293 4.486809 17 C 3.569452 3.636166 1.396305 3.627179 4.914891 18 C 3.672027 4.449056 5.904715 4.274516 2.218570 19 C 4.435433 4.400583 2.450311 4.833078 5.824589 20 C 4.743259 4.801029 2.441083 4.680377 6.167730 21 C 4.896049 2.531006 3.609846 6.111143 5.430948 22 C 3.911118 4.574045 6.188065 4.755529 2.436514 23 C 5.069051 5.083512 2.796101 5.173933 6.525579 24 C 4.937598 5.574779 7.042088 5.325615 3.582039 25 C 5.634053 3.474824 4.213964 6.560581 6.142370 26 C 6.166589 6.705570 8.334677 6.602204 4.727119 27 C 5.218799 5.836806 7.059573 5.367489 4.120409 28 C 7.358201 7.837027 9.439264 7.676191 5.974495 29 C 6.580848 7.105126 8.329686 6.638975 5.505389 30 C 7.540885 8.016210 9.441943 7.696666 6.304472 31 C 8.915087 9.339463 10.741295 9.002002 7.714696 32 H 1.094366 2.812342 2.633058 2.149861 2.107679 33 H 2.798553 1.093075 3.463480 4.148920 2.578741 34 H 2.762280 1.089948 2.830191 4.230365 3.123767 35 H 2.165029 4.184011 3.537228 1.091004 2.743277 36 H 2.170726 4.235373 2.692620 1.092995 3.440743 37 H 2.162997 4.699132 4.008502 1.093032 2.718180 38 H 3.219987 2.409468 2.727554 3.781328 3.745200 39 H 3.760588 3.869923 2.130284 3.643522 4.942103 40 H 5.145358 5.085118 3.426285 5.608198 6.464979 41 H 5.627795 5.708802 3.426384 5.388877 7.025707 42 H 5.086086 2.870418 3.919435 6.387076 5.615348 43 H 4.945454 5.449799 7.189375 5.796895 3.496567 44 H 6.481146 4.457804 5.011107 7.275399 6.978753 45 H 6.352600 6.873696 8.600096 6.911275 4.857011 46 H 4.566411 5.244605 6.216344 4.604478 3.713176 47 H 8.297447 8.735655 10.422062 8.652310 6.870993 48 H 7.044763 7.543040 8.581350 6.966657 6.136694 16 17 18 19 20 16 C 0.000000 17 C 2.371084 0.000000 18 C 6.640083 6.812742 0.000000 19 C 1.384624 2.782673 7.998477 0.000000 20 C 2.758089 1.391114 8.147481 2.424627 0.000000 21 C 3.744765 4.288466 6.825600 4.502291 4.970525 22 C 6.656215 7.289342 1.372890 8.009089 8.556005 23 C 2.367567 2.385296 8.644184 1.386523 1.385709 24 C 7.915269 7.793377 1.469536 9.265082 9.161384 25 C 4.876893 4.317265 7.251198 5.543067 5.043511 26 C 9.125655 9.149750 2.509400 10.490341 10.514903 27 C 8.118069 7.576915 2.480713 9.417078 8.946552 28 C 10.322042 10.144611 3.778157 11.678773 11.522214 29 C 9.439146 8.745414 3.760102 10.720820 10.104250 30 C 10.467814 9.968696 4.270270 11.788742 11.341173 31 C 11.813319 11.186344 5.698629 13.119551 12.548745 32 H 2.737017 3.855191 4.305884 3.967465 4.821770 33 H 4.135682 4.487806 3.627766 5.466504 5.743391 34 H 2.891719 4.124564 4.786605 4.168206 5.118492 35 H 4.548206 3.837367 4.088021 5.566060 4.986395 36 H 3.348306 3.001317 5.341283 4.129210 3.840972 37 H 4.528903 4.629320 4.293012 5.490067 5.572712 38 H 4.015515 2.894960 4.926699 5.069513 4.214550 39 H 3.351753 1.084163 6.603913 3.866774 2.148182 40 H 2.152444 3.866053 8.650746 1.083435 3.410822 41 H 3.842126 2.165437 8.915634 3.400359 1.084122 42 H 3.676041 4.783376 7.099122 4.361968 5.345228 43 H 7.574757 8.328409 2.219454 8.917170 9.582026 44 H 5.762783 4.865184 7.955454 6.323927 5.496334 45 H 9.246829 9.539868 2.743153 10.614864 10.879933 46 H 7.357312 6.619205 2.668070 8.610597 7.976442 47 H 11.252280 11.173745 4.653796 12.618184 12.550414 48 H 9.780536 8.829607 4.627870 11.006800 10.154355 21 22 23 24 25 21 C 0.000000 22 C 6.868633 0.000000 23 C 5.041627 8.845914 0.000000 24 C 7.823963 2.537028 9.797965 0.000000 25 C 2.089109 7.656395 5.591890 7.950351 0.000000 26 C 8.869249 3.024759 11.098490 1.402787 9.069708 27 C 7.990203 3.773893 9.758120 1.402310 7.763023 28 C 9.910054 4.407540 12.202907 2.424201 9.897951 29 C 9.128779 4.955394 10.992181 2.425005 8.710946 30 C 10.031965 5.214721 12.159745 2.800933 9.738491 31 C 11.260127 6.619405 13.429897 4.229312 10.817410 32 H 4.931731 4.211248 4.840461 5.685597 6.023628 33 H 3.201273 3.816521 6.126066 4.657672 3.870266 34 H 2.644483 4.598621 5.108571 6.053412 4.134309 35 H 6.394344 4.864796 5.722193 4.889063 6.514908 36 H 6.131027 5.779532 4.311613 6.389687 6.561723 37 H 6.992511 4.635990 5.929083 5.349734 7.579767 38 H 3.676699 5.656830 5.116851 5.620993 3.139459 39 H 4.676362 7.271301 3.372339 7.415171 4.262233 40 H 5.013115 8.510974 2.162112 9.981160 6.291412 41 H 5.756219 9.428094 2.144592 9.832934 5.509622 42 H 1.081205 6.936183 5.139394 8.212581 3.148910 43 H 7.603036 1.080698 9.817452 2.946627 8.460148 44 H 3.134850 8.475473 6.178563 8.514101 1.081454 45 H 9.019586 2.727983 11.341607 2.164483 9.446722 46 H 7.384672 4.038536 8.853514 2.146322 7.050908 47 H 10.763300 5.067529 13.192898 3.407393 10.811678 48 H 9.456960 5.897394 11.145936 3.408516 8.813472 26 27 28 29 30 26 C 0.000000 27 C 2.414114 0.000000 28 C 1.384438 2.788166 0.000000 29 C 2.789167 1.385309 2.426889 0.000000 30 C 2.411018 2.410285 1.402354 1.401222 0.000000 31 C 3.716395 3.716682 2.451571 2.451580 1.428379 32 H 6.804401 6.139187 8.072122 7.517804 8.388779 33 H 5.732979 4.975449 6.837645 6.214091 7.049468 34 H 7.077174 6.518935 8.299251 7.827309 8.635412 35 H 6.226951 4.675638 7.166431 5.861975 7.014324 36 H 7.683685 6.355629 8.741911 7.595252 8.707783 37 H 6.509553 5.538273 7.605211 6.788464 7.731177 38 H 6.942309 5.283229 7.799814 6.360929 7.550617 39 H 8.801139 7.019506 9.688075 8.095547 9.378444 40 H 11.147654 10.241387 12.384976 11.572546 12.584628 41 H 11.211901 9.487192 12.146119 10.566804 11.856980 42 H 9.189433 8.539311 10.310406 9.733610 10.562655 43 H 2.917282 4.319566 4.252396 5.319203 5.295318 44 H 9.632778 8.177001 10.349619 9.004062 10.064719 45 H 1.084904 3.403897 2.130305 3.873974 3.387739 46 H 3.392616 1.084153 3.872241 2.147107 3.396852 47 H 2.146433 3.872864 1.084709 3.409419 2.158963 48 H 3.874000 2.148021 3.409562 1.084842 2.157795 31 32 33 34 35 31 C 0.000000 32 H 9.788768 0.000000 33 H 8.367641 3.255894 0.000000 34 H 9.997712 2.600270 1.779426 0.000000 35 H 8.255563 3.058806 4.260949 4.740959 0.000000 36 H 9.986328 2.497341 4.715139 4.522551 1.776274 37 H 9.039245 2.474783 4.855494 4.871015 1.774259 38 H 8.719154 4.031685 2.594818 3.460798 3.484364 39 H 10.527365 4.314966 4.525070 4.583800 3.533853 40 H 13.942172 4.492689 6.144469 4.648451 6.436774 41 H 13.001426 5.801510 6.596651 6.118877 5.547821 42 H 11.836949 4.892250 3.584555 2.543624 6.827288 43 H 6.629260 5.144260 4.653861 5.378012 5.922155 44 H 11.047151 6.955187 4.764560 5.186504 7.110108 45 H 4.579886 6.835640 5.918590 7.083666 6.696167 46 H 4.595727 5.572622 4.504375 6.023139 3.811326 47 H 2.674375 8.949416 7.717477 9.132518 8.188169 48 H 2.674484 8.047690 6.716209 8.359895 6.075265 36 37 38 39 40 36 H 0.000000 37 H 1.772548 0.000000 38 H 3.983596 4.816325 0.000000 39 H 3.160269 4.701372 2.409026 0.000000 40 H 4.932435 6.135107 6.047962 4.950118 0.000000 41 H 4.512281 6.279949 4.763894 2.499164 4.299096 42 H 6.394689 7.166020 4.507067 5.346435 4.652626 43 H 6.815978 5.598414 6.649734 8.331457 9.351248 44 H 7.245304 8.325988 3.663030 4.644239 7.107126 45 H 7.997467 6.728637 7.457899 9.303392 11.183255 46 H 5.520785 4.919329 4.387454 6.005622 9.487215 47 H 9.729418 8.522290 8.824739 10.743877 13.286446 48 H 7.838506 7.196660 6.459035 8.073884 11.916281 41 42 43 44 45 41 H 0.000000 42 H 6.220574 0.000000 43 H 10.473222 7.598247 0.000000 44 H 5.771929 4.166169 9.281376 0.000000 45 H 11.648967 9.217265 2.254060 10.092329 0.000000 46 H 8.470137 7.997421 4.791265 7.439705 4.296475 47 H 13.196242 11.116298 4.700947 11.270459 2.452944 48 H 10.512164 10.150621 6.341274 8.988502 4.958782 46 47 48 46 H 0.000000 47 H 4.956947 0.000000 48 H 2.480238 4.305055 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757476 0.0624642 0.0596445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8084325542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000026 -0.000156 0.000023 Rot= 1.000000 -0.000060 -0.000007 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2149 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 590. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043624 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027386 0.000006227 -0.000054204 2 9 -0.000001906 0.000001560 -0.000013300 3 9 -0.000018099 -0.000001397 0.000000180 4 8 0.000028429 -0.000005259 -0.000017349 5 7 -0.000007918 0.000011694 0.000051310 6 7 0.000028317 0.000009481 0.000007158 7 7 0.000005953 0.000006699 -0.000011896 8 7 0.000010469 -0.000026035 -0.000029792 9 7 -0.000021565 -0.000002183 0.000013102 10 6 -0.000002260 -0.000041815 0.000041164 11 6 -0.000004034 0.000017550 -0.000013709 12 6 -0.000008181 -0.000003073 -0.000023593 13 6 -0.000011016 0.000015010 -0.000067714 14 6 -0.000001609 -0.000009184 -0.000013090 15 6 0.000002038 -0.000014841 0.000058113 16 6 -0.000009553 -0.000014484 0.000052691 17 6 0.000019201 0.000005582 0.000024383 18 6 -0.000038072 0.000001716 -0.000021976 19 6 0.000000643 0.000002493 -0.000000299 20 6 -0.000036436 -0.000008968 0.000008415 21 6 0.000017224 -0.000024102 -0.000004480 22 6 0.000025731 -0.000009671 0.000018677 23 6 0.000039903 0.000014928 -0.000015878 24 6 0.000013216 -0.000000618 -0.000002358 25 6 -0.000018437 0.000028738 0.000028039 26 6 0.000014027 0.000009244 -0.000013236 27 6 -0.000006879 -0.000001469 -0.000009951 28 6 -0.000030288 -0.000009397 0.000005408 29 6 0.000007353 -0.000002640 0.000019284 30 6 0.000003692 0.000006177 -0.000006268 31 6 0.000023826 0.000006377 -0.000024551 32 1 0.000010722 -0.000007783 0.000003064 33 1 0.000000029 -0.000000720 -0.000001163 34 1 -0.000002188 -0.000003095 0.000007952 35 1 -0.000002758 0.000004460 0.000001650 36 1 -0.000003006 0.000004987 -0.000002538 37 1 -0.000002705 0.000000394 -0.000005098 38 1 -0.000008407 0.000019039 -0.000001181 39 1 0.000004169 0.000001488 0.000003244 40 1 0.000001387 -0.000002786 0.000001317 41 1 0.000000727 0.000004360 0.000001460 42 1 -0.000002676 0.000012750 0.000012354 43 1 0.000004366 -0.000005709 -0.000006498 44 1 -0.000000466 0.000002072 0.000004536 45 1 0.000000492 -0.000003766 0.000004528 46 1 0.000001493 0.000002479 -0.000001429 47 1 0.000004992 -0.000000945 -0.000000000 48 1 -0.000002557 0.000004437 -0.000006477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067714 RMS 0.000017399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046226 RMS 0.000008161 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.71D-08 DEPred=-7.87D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 6.95D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00293 0.00369 0.00466 0.00735 Eigenvalues --- 0.00811 0.01007 0.01295 0.01512 0.01705 Eigenvalues --- 0.01727 0.01799 0.01994 0.02007 0.02063 Eigenvalues --- 0.02074 0.02136 0.02142 0.02172 0.02178 Eigenvalues --- 0.02181 0.02183 0.02198 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02285 Eigenvalues --- 0.02411 0.02514 0.02584 0.02721 0.02892 Eigenvalues --- 0.03884 0.04325 0.04885 0.04932 0.05454 Eigenvalues --- 0.05622 0.05702 0.05790 0.05940 0.06093 Eigenvalues --- 0.06788 0.08074 0.08568 0.09376 0.12768 Eigenvalues --- 0.14665 0.15936 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16043 0.16080 0.16205 0.16544 0.17201 Eigenvalues --- 0.17805 0.18912 0.20522 0.21996 0.22359 Eigenvalues --- 0.22685 0.23378 0.23615 0.23919 0.24171 Eigenvalues --- 0.24373 0.24719 0.24825 0.24994 0.25007 Eigenvalues --- 0.25109 0.25207 0.25616 0.25877 0.26322 Eigenvalues --- 0.27081 0.27870 0.29149 0.29793 0.31258 Eigenvalues --- 0.31850 0.33451 0.33734 0.34427 0.34464 Eigenvalues --- 0.34506 0.34574 0.34772 0.34820 0.35105 Eigenvalues --- 0.35387 0.35405 0.35448 0.35486 0.35515 Eigenvalues --- 0.35554 0.35625 0.35854 0.35951 0.36239 Eigenvalues --- 0.36296 0.41194 0.41686 0.42389 0.42886 Eigenvalues --- 0.43055 0.43564 0.45359 0.45939 0.46457 Eigenvalues --- 0.46751 0.47168 0.47610 0.47682 0.47718 Eigenvalues --- 0.48289 0.48690 0.49639 0.51055 0.52607 Eigenvalues --- 0.53364 0.55382 0.56905 0.59361 0.61538 Eigenvalues --- 0.63484 0.65553 1.27052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.00225952D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09722 0.66574 -0.76296 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086285 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30188 -0.00005 0.00008 -0.00014 -0.00006 3.30183 R2 3.23271 0.00002 -0.00003 0.00003 -0.00000 3.23271 R3 2.55204 -0.00001 0.00003 -0.00003 -0.00001 2.55203 R4 2.53066 0.00002 -0.00000 0.00004 0.00003 2.53070 R5 2.65369 0.00003 -0.00005 0.00008 0.00002 2.65371 R6 1.84539 0.00002 -0.00002 0.00003 0.00001 1.84539 R7 2.55016 0.00003 -0.00001 0.00003 0.00002 2.55018 R8 2.73647 0.00001 -0.00000 0.00002 0.00001 2.73648 R9 2.53397 -0.00002 0.00000 -0.00003 -0.00003 2.53394 R10 2.45342 0.00001 -0.00003 0.00003 -0.00000 2.45342 R11 2.60108 -0.00003 0.00004 -0.00004 -0.00001 2.60107 R12 2.49966 0.00001 -0.00002 0.00002 -0.00000 2.49966 R13 2.50102 0.00000 -0.00000 0.00001 0.00001 2.50103 R14 2.55601 -0.00003 0.00003 -0.00004 -0.00002 2.55599 R15 2.19708 -0.00003 0.00000 -0.00001 -0.00001 2.19706 R16 2.94795 -0.00001 -0.00000 -0.00004 -0.00005 2.94791 R17 2.92110 0.00001 -0.00001 -0.00001 -0.00002 2.92108 R18 2.89770 0.00001 -0.00002 0.00001 -0.00001 2.89769 R19 2.89047 0.00001 -0.00000 0.00001 0.00000 2.89047 R20 2.84333 0.00000 -0.00002 0.00001 -0.00000 2.84332 R21 2.06805 0.00000 0.00000 0.00000 0.00001 2.06806 R22 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R23 2.05970 0.00001 -0.00000 0.00002 0.00002 2.05972 R24 2.63634 0.00003 -0.00004 0.00005 0.00000 2.63634 R25 2.63863 -0.00003 0.00003 -0.00005 -0.00002 2.63861 R26 2.06170 -0.00000 0.00000 -0.00001 -0.00000 2.06170 R27 2.06546 0.00000 0.00001 0.00000 0.00001 2.06547 R28 2.06553 -0.00000 0.00001 -0.00000 0.00000 2.06554 R29 2.61656 -0.00001 0.00003 -0.00001 0.00002 2.61658 R30 2.62882 0.00002 -0.00002 0.00003 0.00001 2.62884 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59439 0.00001 -0.00001 0.00002 0.00001 2.59440 R33 2.77702 0.00001 -0.00002 0.00002 -0.00000 2.77702 R34 2.62015 0.00001 -0.00003 0.00001 -0.00002 2.62013 R35 2.04739 0.00000 -0.00000 0.00000 -0.00000 2.04739 R36 2.61861 -0.00002 0.00003 -0.00004 -0.00001 2.61860 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04319 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00001 2.04222 R40 2.65088 -0.00000 -0.00000 0.00000 -0.00000 2.65088 R41 2.64998 0.00000 -0.00001 -0.00000 -0.00002 2.64996 R42 2.04365 0.00000 -0.00000 0.00000 0.00000 2.04365 R43 2.61621 -0.00002 0.00001 -0.00002 -0.00001 2.61620 R44 2.05017 0.00001 0.00000 0.00001 0.00001 2.05018 R45 2.61785 -0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04875 -0.00000 0.00001 -0.00000 0.00000 2.04876 R47 2.65006 0.00001 -0.00002 0.00001 -0.00001 2.65005 R48 2.04980 0.00001 -0.00001 0.00001 0.00000 2.04981 R49 2.64793 -0.00001 -0.00000 -0.00001 -0.00001 2.64791 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69925 0.00001 0.00001 0.00001 0.00002 2.69927 A1 1.56364 0.00001 -0.00001 0.00002 0.00001 1.56364 A2 1.86946 -0.00000 0.00007 -0.00001 0.00006 1.86952 A3 2.09768 0.00000 -0.00003 -0.00001 -0.00005 2.09763 A4 1.91092 -0.00001 0.00001 -0.00001 -0.00001 1.91092 A5 2.27389 0.00001 0.00003 0.00002 0.00005 2.27394 A6 1.95569 0.00000 0.00003 -0.00002 0.00001 1.95570 A7 1.79347 0.00000 0.00001 0.00001 0.00002 1.79349 A8 1.79136 0.00002 0.00000 0.00002 0.00003 1.79139 A9 1.87377 -0.00001 0.00003 -0.00001 0.00002 1.87379 A10 1.90497 -0.00000 0.00006 -0.00005 0.00001 1.90498 A11 1.93171 0.00001 -0.00002 0.00000 -0.00002 1.93169 A12 1.91944 0.00001 -0.00005 0.00008 0.00004 1.91948 A13 1.90839 0.00000 -0.00002 0.00004 0.00002 1.90841 A14 1.92492 -0.00001 0.00000 -0.00007 -0.00006 1.92485 A15 1.94163 -0.00002 0.00002 -0.00005 -0.00003 1.94160 A16 1.96938 0.00000 0.00001 0.00002 0.00004 1.96942 A17 1.85531 0.00001 -0.00002 0.00006 0.00005 1.85536 A18 1.92008 0.00002 -0.00002 0.00006 0.00004 1.92012 A19 1.90075 -0.00000 -0.00000 -0.00004 -0.00004 1.90071 A20 1.87320 -0.00001 0.00001 -0.00007 -0.00006 1.87315 A21 1.94427 0.00001 0.00003 -0.00003 -0.00000 1.94426 A22 1.89335 -0.00000 -0.00004 0.00001 -0.00003 1.89332 A23 1.87763 -0.00001 0.00003 -0.00001 0.00002 1.87765 A24 1.89603 -0.00000 0.00003 0.00000 0.00003 1.89606 A25 1.94576 -0.00000 -0.00003 0.00002 -0.00002 1.94575 A26 1.90587 0.00000 -0.00001 0.00001 -0.00000 1.90587 A27 2.14712 -0.00002 0.00005 -0.00009 -0.00003 2.14708 A28 2.10626 0.00001 -0.00003 0.00005 0.00002 2.10628 A29 2.02979 0.00001 -0.00002 0.00004 0.00002 2.02981 A30 1.92496 -0.00001 -0.00000 -0.00001 -0.00001 1.92495 A31 1.93078 -0.00000 0.00003 -0.00004 -0.00001 1.93078 A32 1.92006 0.00000 0.00001 0.00002 0.00003 1.92009 A33 1.89965 0.00000 -0.00001 -0.00000 -0.00001 1.89964 A34 1.89643 0.00000 -0.00002 0.00002 -0.00000 1.89643 A35 1.89122 0.00000 -0.00001 0.00001 -0.00000 1.89122 A36 1.98253 0.00000 -0.00002 0.00003 0.00001 1.98253 A37 2.10942 -0.00001 -0.00003 -0.00003 -0.00006 2.10936 A38 2.19093 0.00000 0.00005 -0.00000 0.00005 2.19099 A39 2.08241 0.00000 -0.00000 0.00001 0.00000 2.08242 A40 2.04273 0.00001 -0.00002 0.00003 0.00001 2.04274 A41 2.15804 -0.00001 0.00003 -0.00004 -0.00001 2.15803 A42 2.13397 -0.00000 0.00000 -0.00001 -0.00001 2.13396 A43 2.05636 -0.00000 -0.00000 0.00000 -0.00000 2.05636 A44 2.09282 0.00001 0.00000 0.00001 0.00001 2.09283 A45 2.00071 0.00000 -0.00003 0.00002 -0.00001 2.00070 A46 2.07709 -0.00000 -0.00001 -0.00000 -0.00002 2.07707 A47 2.20538 -0.00000 0.00005 -0.00002 0.00003 2.20542 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00001 2.04864 A49 2.11058 -0.00000 -0.00002 -0.00001 -0.00003 2.11055 A50 2.12396 0.00000 0.00003 0.00001 0.00004 2.12399 A51 2.06663 -0.00000 0.00001 -0.00002 -0.00001 2.06663 A52 2.12159 -0.00000 -0.00000 -0.00001 -0.00001 2.12158 A53 2.09497 0.00000 -0.00001 0.00003 0.00001 2.09498 A54 1.92692 -0.00000 -0.00001 -0.00000 -0.00001 1.92691 A55 2.14379 0.00002 -0.00003 0.00007 0.00004 2.14383 A56 2.21245 -0.00001 0.00004 -0.00007 -0.00003 2.21242 A57 1.92219 -0.00002 0.00004 -0.00005 -0.00001 1.92218 A58 2.10699 0.00001 -0.00005 0.00004 -0.00001 2.10698 A59 2.25400 0.00000 0.00001 0.00001 0.00002 2.25402 A60 2.06905 -0.00001 0.00003 -0.00003 -0.00001 2.06904 A61 2.08486 -0.00000 -0.00001 -0.00000 -0.00001 2.08485 A62 2.12927 0.00001 -0.00002 0.00004 0.00002 2.12929 A63 2.12500 -0.00000 0.00003 0.00000 0.00003 2.12503 A64 2.08522 0.00000 -0.00001 0.00000 -0.00001 2.08522 A65 2.07296 -0.00000 -0.00002 -0.00000 -0.00003 2.07293 A66 2.00206 -0.00001 -0.00001 -0.00002 -0.00003 2.00204 A67 2.12296 0.00000 0.00003 0.00000 0.00003 2.12299 A68 2.15816 0.00001 -0.00002 0.00001 -0.00000 2.15815 A69 2.10938 0.00000 0.00001 0.00000 0.00001 2.10939 A70 2.10134 -0.00000 0.00003 0.00000 0.00003 2.10137 A71 2.07244 -0.00000 -0.00003 -0.00001 -0.00004 2.07241 A72 2.11006 -0.00000 0.00002 -0.00001 0.00001 2.11007 A73 2.07345 0.00000 -0.00002 0.00002 0.00001 2.07346 A74 2.09967 0.00000 -0.00001 -0.00001 -0.00002 2.09966 A75 2.09091 0.00001 0.00001 0.00001 0.00002 2.09093 A76 2.09909 -0.00000 -0.00001 -0.00000 -0.00002 2.09908 A77 2.09318 -0.00000 -0.00000 -0.00001 -0.00001 2.09317 A78 2.09019 0.00001 -0.00000 0.00002 0.00002 2.09021 A79 2.10024 -0.00001 0.00001 -0.00003 -0.00002 2.10023 A80 2.09275 -0.00000 -0.00001 0.00001 -0.00000 2.09275 A81 2.09286 -0.00001 -0.00001 -0.00002 -0.00003 2.09282 A82 2.09447 0.00001 0.00000 0.00002 0.00003 2.09449 A83 2.09586 -0.00000 0.00001 -0.00000 0.00001 2.09587 A84 3.14152 -0.00001 -0.00005 -0.00007 -0.00013 3.14139 A85 3.14143 -0.00001 -0.00037 0.00034 -0.00002 3.14141 D1 0.00671 -0.00000 -0.00004 -0.00001 -0.00005 0.00666 D2 3.12327 -0.00000 0.00002 -0.00004 -0.00002 3.12325 D3 -0.00444 0.00000 0.00003 0.00005 0.00009 -0.00435 D4 3.13364 0.00000 0.00014 0.00003 0.00018 3.13381 D5 -2.80958 -0.00001 0.00068 -0.00025 0.00043 -2.80915 D6 -0.72965 0.00001 0.00067 -0.00018 0.00049 -0.72916 D7 1.39198 -0.00001 0.00070 -0.00030 0.00040 1.39238 D8 3.10582 -0.00001 0.00011 -0.00024 -0.00013 3.10568 D9 0.00011 -0.00000 -0.00002 0.00004 0.00002 0.00014 D10 -0.98511 -0.00000 -0.00039 0.00015 -0.00024 -0.98535 D11 1.10101 0.00000 -0.00037 0.00015 -0.00022 1.10080 D12 -3.12253 0.00000 -0.00038 0.00016 -0.00023 -3.12276 D13 2.11213 -0.00001 -0.00024 -0.00020 -0.00043 2.11169 D14 -2.08494 -0.00000 -0.00021 -0.00020 -0.00042 -2.08535 D15 -0.02530 -0.00001 -0.00023 -0.00019 -0.00043 -0.02572 D16 -0.00535 0.00001 0.00006 -0.00002 0.00004 -0.00531 D17 -3.13980 0.00000 -0.00005 0.00006 0.00001 -3.13979 D18 -3.10628 0.00001 -0.00008 0.00030 0.00022 -3.10605 D19 0.04246 0.00001 -0.00019 0.00038 0.00020 0.04266 D20 -0.00695 0.00000 0.00003 -0.00004 -0.00001 -0.00696 D21 -3.12214 0.00000 -0.00003 -0.00001 -0.00004 -3.12217 D22 0.00347 0.00000 -0.00000 0.00008 0.00008 0.00355 D23 -3.13488 -0.00000 -0.00008 0.00003 -0.00005 -3.13493 D24 0.00521 -0.00001 -0.00003 -0.00005 -0.00008 0.00513 D25 -3.14132 0.00000 0.00002 -0.00002 0.00001 -3.14131 D26 0.00791 -0.00001 -0.00007 -0.00001 -0.00008 0.00783 D27 -3.14118 -0.00001 0.00004 -0.00010 -0.00006 -3.14123 D28 -0.00831 0.00001 0.00007 0.00004 0.00011 -0.00820 D29 3.13833 0.00000 0.00001 0.00000 0.00002 3.13835 D30 -0.92335 -0.00001 0.00024 -0.00006 0.00019 -0.92316 D31 1.24444 0.00000 0.00024 0.00000 0.00024 1.24468 D32 -2.99013 -0.00000 0.00025 -0.00003 0.00022 -2.98991 D33 -2.99397 -0.00001 0.00018 -0.00004 0.00014 -2.99383 D34 -0.82618 0.00000 0.00018 0.00002 0.00020 -0.82598 D35 1.22244 -0.00000 0.00019 -0.00001 0.00018 1.22261 D36 1.17317 -0.00000 0.00022 -0.00004 0.00019 1.17335 D37 -2.94223 0.00001 0.00022 0.00002 0.00024 -2.94199 D38 -0.89361 0.00000 0.00023 -0.00001 0.00022 -0.89339 D39 1.16692 0.00000 -0.00029 0.00020 -0.00009 1.16683 D40 -0.91761 0.00000 -0.00028 0.00020 -0.00007 -0.91768 D41 -3.01856 0.00000 -0.00026 0.00018 -0.00008 -3.01864 D42 -3.06493 -0.00000 -0.00025 0.00021 -0.00004 -3.06497 D43 1.13372 -0.00000 -0.00023 0.00021 -0.00002 1.13370 D44 -0.96723 -0.00000 -0.00021 0.00019 -0.00002 -0.96725 D45 -0.95881 0.00000 -0.00031 0.00028 -0.00003 -0.95885 D46 -3.04334 0.00000 -0.00029 0.00028 -0.00001 -3.04336 D47 1.13889 0.00000 -0.00028 0.00026 -0.00002 1.13887 D48 -3.09477 0.00000 -0.00029 0.00027 -0.00001 -3.09478 D49 0.05142 0.00000 -0.00029 0.00019 -0.00010 0.05132 D50 1.12779 0.00001 -0.00030 0.00026 -0.00004 1.12776 D51 -2.00920 0.00001 -0.00030 0.00017 -0.00013 -2.00933 D52 -0.98493 -0.00000 -0.00022 0.00017 -0.00005 -0.98499 D53 2.16125 -0.00001 -0.00023 0.00008 -0.00014 2.16111 D54 1.12595 -0.00000 -0.00020 0.00014 -0.00006 1.12589 D55 -0.97664 0.00000 -0.00021 0.00017 -0.00004 -0.97667 D56 -3.06554 0.00000 -0.00022 0.00018 -0.00005 -3.06559 D57 -1.06947 -0.00000 -0.00022 0.00010 -0.00011 -1.06958 D58 3.11113 0.00000 -0.00023 0.00013 -0.00009 3.11104 D59 1.02222 -0.00000 -0.00024 0.00014 -0.00011 1.02211 D60 -3.11800 0.00000 -0.00021 0.00017 -0.00004 -3.11804 D61 1.06260 0.00000 -0.00022 0.00020 -0.00002 1.06258 D62 -1.02631 0.00000 -0.00024 0.00020 -0.00003 -1.02634 D63 1.92241 0.00001 0.00025 0.00008 0.00033 1.92274 D64 -1.24737 0.00001 0.00031 0.00005 0.00037 -1.24701 D65 -2.18120 -0.00000 0.00027 0.00009 0.00035 -2.18085 D66 0.93220 -0.00000 0.00033 0.00005 0.00038 0.93258 D67 -0.11563 -0.00000 0.00026 0.00004 0.00029 -0.11534 D68 2.99777 -0.00000 0.00032 0.00000 0.00032 2.99810 D69 -0.00114 -0.00000 0.00004 -0.00010 -0.00006 -0.00120 D70 3.14134 -0.00000 0.00002 -0.00009 -0.00007 3.14127 D71 3.13605 0.00000 0.00005 -0.00002 0.00002 3.13607 D72 -0.00466 -0.00000 0.00003 -0.00001 0.00002 -0.00464 D73 3.14112 0.00000 -0.00003 0.00009 0.00006 3.14118 D74 0.00787 0.00000 -0.00005 0.00012 0.00007 0.00794 D75 0.00382 -0.00000 -0.00003 0.00001 -0.00002 0.00380 D76 -3.12942 0.00000 -0.00005 0.00004 -0.00001 -3.12944 D77 -3.13862 -0.00000 -0.00002 0.00001 -0.00002 -3.13863 D78 0.00302 -0.00000 -0.00001 -0.00001 -0.00001 0.00301 D79 0.00211 0.00000 -0.00000 -0.00001 -0.00001 0.00210 D80 -3.13943 -0.00000 0.00001 -0.00002 -0.00001 -3.13944 D81 -0.00056 0.00000 0.00001 0.00001 0.00002 -0.00055 D82 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D83 3.13251 0.00000 0.00003 -0.00002 0.00001 3.13252 D84 -0.00776 -0.00000 0.00002 -0.00003 -0.00001 -0.00777 D85 0.00163 -0.00000 -0.00003 -0.00009 -0.00012 0.00152 D86 -3.13606 -0.00000 -0.00015 -0.00007 -0.00021 -3.13627 D87 3.13970 -0.00000 0.00006 -0.00003 0.00003 3.13973 D88 0.00200 -0.00000 -0.00006 -0.00001 -0.00007 0.00194 D89 -3.05405 -0.00001 -0.00133 -0.00019 -0.00151 -3.05556 D90 0.08791 -0.00000 -0.00131 -0.00019 -0.00150 0.08641 D91 0.09121 -0.00001 -0.00141 -0.00025 -0.00167 0.08955 D92 -3.05001 -0.00001 -0.00140 -0.00026 -0.00165 -3.05167 D93 -3.14154 0.00000 0.00000 0.00000 0.00001 -3.14153 D94 0.00149 0.00000 -0.00002 0.00002 0.00000 0.00150 D95 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D96 -3.14014 0.00000 -0.00003 0.00004 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D98 -0.00223 -0.00000 0.00002 -0.00002 -0.00001 -0.00224 D99 -0.00207 -0.00000 0.00000 0.00000 0.00001 -0.00207 D100 3.13807 -0.00000 0.00003 -0.00002 0.00001 3.13808 D101 -3.13718 -0.00000 -0.00007 -0.00000 -0.00007 -3.13726 D102 0.01098 -0.00000 -0.00017 -0.00001 -0.00018 0.01080 D103 0.00404 -0.00000 -0.00009 -0.00000 -0.00009 0.00396 D104 -3.13098 -0.00000 -0.00019 -0.00000 -0.00019 -3.13117 D105 3.13804 0.00000 0.00005 0.00000 0.00006 3.13810 D106 -0.00168 -0.00000 0.00004 0.00000 0.00005 -0.00163 D107 -0.00319 0.00000 0.00007 -0.00000 0.00007 -0.00312 D108 3.14027 0.00000 0.00006 -0.00000 0.00006 3.14033 D109 -0.00214 0.00000 0.00004 0.00001 0.00005 -0.00209 D110 -3.14055 -0.00000 -0.00000 -0.00001 -0.00001 -3.14056 D111 3.13299 0.00000 0.00014 0.00001 0.00015 3.13314 D112 -0.00542 0.00000 0.00009 -0.00001 0.00009 -0.00533 D113 0.00045 -0.00000 -0.00000 -0.00001 -0.00001 0.00044 D114 -3.13995 -0.00000 -0.00003 0.00000 -0.00003 -3.13998 D115 3.14014 0.00000 0.00000 -0.00001 -0.00000 3.14014 D116 -0.00026 -0.00000 -0.00002 0.00000 -0.00002 -0.00028 D117 -0.00068 0.00000 0.00003 -0.00002 0.00001 -0.00066 D118 -3.14102 -0.00000 0.00001 -0.00003 -0.00001 -3.14103 D119 3.13774 0.00000 0.00007 0.00000 0.00007 3.13781 D120 -0.00260 0.00000 0.00005 -0.00001 0.00004 -0.00256 D121 0.00152 -0.00000 -0.00005 0.00002 -0.00003 0.00148 D122 -3.14133 0.00000 -0.00003 0.00003 -0.00000 -3.14133 D123 -3.14126 -0.00000 -0.00002 0.00001 -0.00002 -3.14128 D124 -0.00092 0.00000 -0.00001 0.00002 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005248 0.000006 NO RMS Displacement 0.000863 0.000004 NO Predicted change in Energy=-4.348778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750796 -1.695877 2.571599 2 9 0 -3.565867 -1.120791 1.735062 3 9 0 -6.997822 -1.099550 -1.440005 4 8 0 -0.862462 0.283345 -1.253100 5 7 0 -2.130839 2.035065 0.726555 6 7 0 1.549344 -1.022247 0.234363 7 7 0 -1.827007 2.734966 -0.386532 8 7 0 -3.507552 3.735570 0.731247 9 7 0 8.648464 0.934801 -1.676599 10 6 0 -1.553579 -0.210862 -0.135007 11 6 0 -0.885278 -1.562387 0.265297 12 6 0 -1.431282 0.802908 1.025477 13 6 0 -3.028862 -0.454714 -0.474653 14 6 0 -0.803295 -2.515169 -0.928469 15 6 0 0.478555 -1.381635 0.874535 16 6 0 -3.962598 -0.893818 0.464287 17 6 0 -3.505485 -0.246494 -1.770460 18 6 0 2.650203 -0.966830 1.058739 19 6 0 -5.297380 -1.117772 0.172039 20 6 0 -4.836578 -0.457789 -2.115077 21 6 0 -3.134346 2.642030 1.376624 22 6 0 2.402540 -1.300408 2.367261 23 6 0 -5.711551 -0.890391 -1.131485 24 6 0 3.945667 -0.567059 0.491737 25 6 0 -2.682485 3.742808 -0.340513 26 6 0 5.123323 -0.588804 1.253619 27 6 0 4.014634 -0.151105 -0.845676 28 6 0 6.333189 -0.203331 0.701994 29 6 0 5.219570 0.235991 -1.409040 30 6 0 6.388069 0.212758 -0.636077 31 6 0 7.634143 0.610744 -1.209841 32 1 0 -1.527790 -2.007913 1.031019 33 1 0 -0.373702 1.033207 1.178119 34 1 0 -1.848199 0.403553 1.949978 35 1 0 -0.147741 -2.103145 -1.697087 36 1 0 -1.794257 -2.677976 -1.359905 37 1 0 -0.403821 -3.481228 -0.609289 38 1 0 -1.061410 1.237376 -1.315345 39 1 0 -2.798159 0.083852 -2.522771 40 1 0 -5.985487 -1.457282 0.936936 41 1 0 -5.194166 -0.293120 -3.125189 42 1 0 -3.548342 2.262928 2.300691 43 1 0 3.085304 -1.331416 3.204383 44 1 0 -2.702150 4.505646 -1.106827 45 1 0 5.102017 -0.915196 2.288049 46 1 0 3.104968 -0.135241 -1.435294 47 1 0 7.238151 -0.224792 1.299639 48 1 0 5.262153 0.557609 -2.444237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434421 0.000000 3 F 8.745836 4.675448 0.000000 4 O 4.598722 4.267213 6.292056 0.000000 5 N 5.062403 3.610515 6.181207 2.931951 0.000000 6 N 2.560103 5.331715 8.709967 3.119924 4.809693 7 N 5.918444 4.731983 6.523086 2.773398 1.349496 8 N 7.142901 4.959364 6.346235 4.780376 2.187940 9 N 9.345631 12.847364 15.779760 9.542613 11.098608 10 C 3.852419 2.893861 5.668560 1.404285 2.473804 11 C 2.830828 3.088814 6.362818 2.390142 3.834819 12 C 3.660038 2.959828 6.378426 2.405290 1.448083 13 C 5.010584 2.369572 4.135258 2.417437 2.906604 14 C 3.916238 4.082951 6.374779 2.817901 5.020568 15 C 1.747252 4.143174 7.831531 3.016176 4.301705 16 C 5.224954 1.350475 3.589044 3.734431 3.464460 17 C 6.250609 3.613409 3.610169 2.744806 3.651061 18 C 2.535351 6.254649 9.967232 4.387066 5.655093 19 C 6.532421 2.332636 2.343186 4.864427 4.502760 20 C 7.397062 4.108265 2.353414 4.133507 4.648679 21 C 5.944723 3.804407 6.071183 4.200036 1.340904 22 C 1.710675 6.004483 10.144083 5.125966 5.862492 23 C 7.491567 3.588055 1.339188 4.990603 4.983183 24 C 3.975835 7.633847 11.125427 5.185147 6.614387 25 C 7.060248 5.361247 6.578712 4.014123 2.087902 26 C 4.699114 8.718762 12.427334 6.547817 7.732098 27 C 4.971592 8.066256 11.069189 4.913329 6.709552 28 C 6.073404 9.995012 13.531712 7.472392 8.755044 29 C 6.288685 9.429218 12.290212 6.084215 7.862948 30 C 6.760986 10.318987 13.474069 7.277081 8.817560 31 C 8.185369 11.709436 14.733380 8.503021 10.056500 32 H 2.768159 2.331613 6.070612 3.302988 4.099029 33 H 3.264074 3.890991 7.435199 2.590754 2.072476 34 H 3.398351 2.306555 6.345858 3.353481 2.058757 35 H 4.381201 4.942494 6.927980 2.530471 5.189557 36 H 4.785242 3.891304 5.438284 3.106296 5.165206 37 H 3.826051 4.589790 7.059980 3.846668 5.932668 38 H 5.195806 4.597634 6.381046 0.976540 2.439127 39 H 6.458724 4.491066 4.495552 2.323528 3.848463 40 H 6.935889 2.569980 2.608188 5.837074 5.205676 41 H 8.352467 5.192152 2.596796 4.754018 5.444296 42 H 5.850480 3.430714 6.099015 4.874643 2.130526 43 H 2.446053 6.814788 11.103762 6.169398 6.684382 44 H 7.994532 6.362322 7.069798 4.608001 3.129131 45 H 4.429784 8.687938 12.662483 7.039265 7.965959 46 H 4.902337 7.451342 10.148708 3.993608 6.066093 47 H 6.772574 10.849849 14.523560 8.508503 9.654706 48 H 7.112606 9.910474 12.412158 6.245394 8.178822 6 7 8 9 10 6 N 0.000000 7 N 5.089392 0.000000 8 N 6.961028 2.252747 0.000000 9 N 7.607846 10.707024 12.704754 0.000000 10 C 3.228453 2.969163 4.488065 10.381269 0.000000 11 C 2.494012 4.447356 5.929737 10.044857 1.559964 12 C 3.583459 2.425535 3.605271 10.436470 1.545771 13 C 4.667416 3.409734 4.386550 11.820972 1.533390 14 C 3.019256 5.376393 7.009950 10.089487 2.549968 15 C 1.298294 4.883883 6.488094 8.866881 2.553322 16 C 5.518230 4.295662 4.659352 12.921538 2.574676 17 C 5.492942 3.690752 4.702698 12.211583 2.546746 18 C 1.376429 5.986444 7.754854 6.861298 4.434896 19 C 6.847674 5.215274 5.202992 14.216789 3.864300 20 C 6.827772 4.715832 5.239478 13.563846 3.841839 21 C 6.055463 2.196928 1.323489 12.291112 3.594836 22 C 2.313994 6.461941 7.935162 7.769204 4.806176 23 C 7.389420 5.365432 5.452238 14.485804 4.329372 24 C 2.452713 6.708092 8.609324 5.391991 5.546295 25 C 6.398798 1.322764 1.352574 11.749913 4.116815 26 C 3.741668 7.876842 9.667734 4.830546 6.830237 27 C 2.828962 6.531844 8.612561 4.831357 5.613699 28 C 4.875908 8.741126 10.599811 3.509067 7.931062 29 C 4.213609 7.546168 9.643161 3.509592 6.906402 30 C 5.069139 8.597168 10.592597 2.591026 7.968708 31 C 6.463526 9.731574 11.733275 1.162636 9.286794 32 H 3.327905 4.959223 6.082509 10.933751 2.142353 33 H 2.968783 2.730607 4.162148 9.463540 2.159657 34 H 4.064423 3.300790 3.916771 11.118194 2.193506 35 H 2.789075 5.286285 7.160707 9.306060 2.827934 36 H 4.057438 5.499861 6.960019 11.054542 2.764951 37 H 3.251644 6.380921 7.969464 10.128393 3.498883 38 H 3.784644 1.921356 4.051311 9.721302 1.932051 39 H 5.265551 3.540488 4.942359 11.509357 2.708736 40 H 7.580010 6.051403 5.757446 15.056732 4.726990 41 H 7.569224 5.292193 5.826414 13.972280 4.711882 42 H 6.406910 3.225986 2.152555 12.897475 4.003916 43 H 3.357942 7.318534 8.675050 7.740057 5.824637 44 H 7.101520 2.102381 2.149466 11.912683 4.950667 45 H 4.104945 8.275774 9.908478 5.631893 7.117882 46 H 2.448367 5.801928 7.962568 5.650980 4.837202 47 H 5.842369 9.684030 11.466372 3.491652 8.908026 48 H 4.843119 7.696183 9.853470 3.492656 7.237216 11 12 13 14 15 11 C 0.000000 12 C 2.543740 0.000000 13 C 2.523770 2.526711 0.000000 14 C 1.529572 3.901526 3.066687 0.000000 15 C 1.504621 2.905596 3.870590 2.485732 0.000000 16 C 3.155389 3.098608 1.395092 3.814413 4.486659 17 C 3.569504 3.636045 1.396295 3.627350 4.914989 18 C 3.672039 4.448775 5.904688 4.274692 2.218569 19 C 4.435428 4.400464 2.450312 4.833285 5.824479 20 C 4.743319 4.800883 2.441072 4.680622 6.167812 21 C 4.895965 2.531028 3.609457 6.110970 5.430932 22 C 3.911091 4.574113 6.188037 4.755508 2.436503 23 C 5.069072 5.083351 2.796080 5.174176 6.525554 24 C 4.937610 5.574340 7.042059 5.325857 3.582029 25 C 5.634009 3.474831 4.213925 6.560436 6.142347 26 C 6.166680 6.704607 8.334449 6.602817 4.727172 27 C 5.218728 5.836896 7.059793 5.367316 4.120338 28 C 7.358262 7.836081 9.439052 7.676744 5.974522 29 C 6.580786 7.105076 8.329874 6.638880 5.505330 30 C 7.540902 8.015691 9.441937 7.696934 6.304474 31 C 8.915104 9.338925 10.741294 9.002270 7.714703 32 H 1.094370 2.812483 2.633001 2.149837 2.107637 33 H 2.798582 1.093075 3.463444 4.148883 2.578753 34 H 2.762297 1.089957 2.830093 4.230392 3.123661 35 H 2.165025 4.183895 3.537305 1.091003 2.743368 36 H 2.170728 4.235369 2.692733 1.093000 3.440770 37 H 2.163019 4.699144 4.008585 1.093035 2.718201 38 H 3.219958 2.409360 2.727784 3.781255 3.745169 39 H 3.760656 3.869814 2.130273 3.643651 4.942286 40 H 5.145316 5.084986 3.426275 5.608385 6.464786 41 H 5.627872 5.708643 3.426367 5.389140 7.025840 42 H 5.086037 2.870501 3.918926 6.386938 5.615395 43 H 4.945412 5.450002 7.189363 5.796804 3.496549 44 H 6.481109 4.457813 5.011144 7.275253 6.978736 45 H 6.352802 6.872406 8.599754 6.912207 4.857158 46 H 4.566270 5.245291 6.216813 4.603851 3.713065 47 H 8.297538 8.734438 10.421735 8.653043 6.871036 48 H 7.044634 7.543286 8.581667 6.966288 6.136589 16 17 18 19 20 16 C 0.000000 17 C 2.371091 0.000000 18 C 6.639868 6.812910 0.000000 19 C 1.384633 2.782681 7.998319 0.000000 20 C 2.758093 1.391120 8.147645 2.424626 0.000000 21 C 3.744407 4.287826 6.825388 4.501761 4.969753 22 C 6.655945 7.289460 1.372895 8.008816 8.556061 23 C 2.367559 2.385292 8.644181 1.386512 1.385704 24 C 7.915061 7.793585 1.469536 9.264957 9.161618 25 C 4.876955 4.317014 7.250942 5.543070 5.043234 26 C 9.125242 9.149785 2.509423 10.490028 10.514985 27 C 8.118119 7.577369 2.480700 9.417207 8.947032 28 C 10.321653 10.144674 3.778172 11.678493 11.522341 29 C 9.439176 8.745857 3.760101 10.720949 10.104748 30 C 10.467647 9.968960 4.270302 11.788685 11.341507 31 C 11.813163 11.186621 5.698671 13.119515 12.549108 32 H 2.736912 3.855147 4.305839 3.967368 4.821709 33 H 4.135596 4.487741 3.627451 5.466399 5.743298 34 H 2.891562 4.124417 4.786217 4.168015 5.118299 35 H 4.548312 3.837575 4.088310 5.566272 4.986693 36 H 3.348522 3.001493 5.341450 4.129523 3.841253 37 H 4.529034 4.629486 4.293201 5.490293 5.572962 38 H 4.015715 2.895255 4.926548 5.069761 4.214860 39 H 3.351756 1.084164 6.604225 3.866782 2.148195 40 H 2.152434 3.866059 8.650464 1.083433 3.410830 41 H 3.842127 2.165435 8.915900 3.400356 1.084119 42 H 3.675464 4.782605 7.098996 4.361127 5.344236 43 H 7.574466 8.328542 2.219465 8.916846 9.582071 44 H 5.762928 4.865038 7.955209 6.324045 5.496185 45 H 9.246286 9.539798 2.743221 10.614424 10.879908 46 H 7.357604 6.619880 2.668061 8.610943 7.977110 47 H 11.251764 11.173706 4.653808 12.617783 12.550444 48 H 9.780705 8.830178 4.627855 11.007068 10.154987 21 22 23 24 25 21 C 0.000000 22 C 6.868863 0.000000 23 C 5.040893 8.845779 0.000000 24 C 7.823546 2.537052 9.798024 0.000000 25 C 2.089127 7.656601 5.591727 7.949843 0.000000 26 C 8.868062 3.024771 11.098386 1.402787 9.068339 27 C 7.990503 3.773951 9.758428 1.402301 7.763321 28 C 9.908856 4.407572 12.202847 2.424204 9.896526 29 C 9.128903 4.955465 10.992507 2.425010 8.711028 30 C 10.031387 5.214802 12.159901 2.800965 9.737740 31 C 11.259498 6.619504 13.430083 4.229355 10.816579 32 H 4.931778 4.211128 4.840366 5.685562 6.023721 33 H 3.201386 3.816718 6.125940 4.657137 3.870228 34 H 2.644558 4.598520 5.108346 6.052887 4.134369 35 H 6.394075 4.864899 5.722470 4.889427 6.514629 36 H 6.130815 5.779495 4.311940 6.389936 6.561599 37 H 6.992418 4.635891 5.929344 5.350018 7.579660 38 H 3.676522 5.656932 5.117130 5.620708 3.139327 39 H 4.675744 7.271578 3.372341 7.415533 4.261876 40 H 5.012653 8.510549 2.162122 9.980908 6.291474 41 H 5.755370 9.428233 2.144593 9.833298 5.509235 42 H 1.081208 6.936483 5.138359 8.212266 3.148923 43 H 7.603488 1.080695 9.817277 2.946679 8.460581 44 H 3.134867 8.475695 6.178538 8.513590 1.081455 45 H 9.017884 2.727973 11.341388 2.164505 9.444830 46 H 7.385740 4.038619 8.854014 2.146320 7.052122 47 H 10.761659 5.067534 13.192733 3.407390 10.809763 48 H 9.457537 5.897468 11.146399 3.408512 8.814104 26 27 28 29 30 26 C 0.000000 27 C 2.414087 0.000000 28 C 1.384433 2.788138 0.000000 29 C 2.789141 1.385314 2.426854 0.000000 30 C 2.411024 2.410296 1.402347 1.401214 0.000000 31 C 3.716419 3.716703 2.451594 2.451588 1.428390 32 H 6.804464 6.139070 8.072160 7.517704 8.388768 33 H 5.731833 4.975523 6.836528 6.213988 7.048830 34 H 7.076144 6.518906 8.298246 7.827161 8.634825 35 H 6.227681 4.675545 7.167101 5.861959 7.014696 36 H 7.684274 6.355527 8.742464 7.595222 8.708085 37 H 6.510443 5.537900 7.606009 6.788214 7.731496 38 H 6.941573 5.283435 7.799064 6.360996 7.550231 39 H 8.801333 7.020114 9.688297 8.096143 9.378860 40 H 11.147206 10.241398 12.384562 11.572558 12.584447 41 H 11.212135 9.487800 12.146412 10.567452 11.857477 42 H 9.188390 8.539660 10.309361 9.733801 10.562201 43 H 2.917272 4.319695 4.252444 5.319355 5.295457 44 H 9.631363 8.177329 10.348123 9.004162 10.063925 45 H 1.084911 3.403891 2.130283 3.873954 3.387732 46 H 3.392599 1.084155 3.872215 2.147102 3.396852 47 H 2.146421 3.872838 1.084710 3.409389 2.158955 48 H 3.873974 2.148017 3.409533 1.084842 2.157788 31 32 33 34 35 31 C 0.000000 32 H 9.788761 0.000000 33 H 8.366984 3.256066 0.000000 34 H 9.997110 2.600445 1.779430 0.000000 35 H 8.255926 3.058786 4.260818 4.740904 0.000000 36 H 9.986638 2.497300 4.715127 4.522616 1.776271 37 H 9.039567 2.474788 4.855497 4.871098 1.774259 38 H 8.718741 4.031729 2.594608 3.460727 3.484193 39 H 10.527789 4.314944 4.525025 4.583679 3.534038 40 H 13.942013 4.492562 6.144334 4.648238 6.436964 41 H 13.001963 5.801457 6.596551 6.118674 5.548160 42 H 11.836450 4.892319 3.584791 2.543770 6.827073 43 H 6.629427 5.144103 4.654236 5.378020 5.922208 44 H 11.046259 6.955283 4.764502 5.186565 7.109820 45 H 4.579890 6.835824 5.917070 7.082294 6.697200 46 H 4.595732 5.572437 4.505146 6.023639 3.810682 47 H 2.674401 8.949492 7.716064 9.131239 8.189016 48 H 2.674489 8.047524 6.716437 8.360022 6.074932 36 37 38 39 40 36 H 0.000000 37 H 1.772555 0.000000 38 H 3.983596 4.816239 0.000000 39 H 3.160343 4.701495 2.409313 0.000000 40 H 4.932746 6.135321 6.048181 4.950124 0.000000 41 H 4.512555 6.280222 4.764203 2.499173 4.299108 42 H 6.394475 7.165984 4.506918 5.345740 4.651824 43 H 6.815869 5.598194 6.649953 8.331771 9.350744 44 H 7.245188 8.325864 3.662935 4.643962 7.107306 45 H 7.998347 6.730033 7.456933 9.303487 11.182670 46 H 5.520289 4.918284 4.388299 6.006456 9.487447 47 H 9.730144 8.523387 8.823763 10.744003 13.285903 48 H 7.838222 7.196006 6.459407 8.074605 11.916440 41 42 43 44 45 41 H 0.000000 42 H 6.219510 0.000000 43 H 10.473355 7.598765 0.000000 44 H 5.771663 4.166174 9.281834 0.000000 45 H 11.649099 9.215712 2.253894 10.090378 0.000000 46 H 8.470909 7.998458 4.791432 7.440990 4.296489 47 H 13.196450 11.114823 4.700937 11.268438 2.452893 48 H 10.512947 10.151221 6.341451 8.989204 4.958763 46 47 48 46 H 0.000000 47 H 4.956923 0.000000 48 H 2.480213 4.305035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757656 0.0624672 0.0596441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8276246653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000012 -0.000055 0.000044 Rot= 1.000000 -0.000035 -0.000004 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3530 230. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043630 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021608 0.000000846 -0.000043453 2 9 -0.000003747 0.000000270 -0.000010818 3 9 -0.000006490 0.000000263 0.000003169 4 8 0.000033838 -0.000008333 -0.000011700 5 7 0.000004463 0.000008914 0.000036397 6 7 0.000024465 0.000010649 0.000000571 7 7 0.000015510 0.000005792 -0.000010206 8 7 0.000012425 -0.000013408 -0.000012033 9 7 -0.000012230 0.000001560 0.000002921 10 6 -0.000006052 -0.000025328 0.000029669 11 6 -0.000004144 0.000005811 -0.000011322 12 6 -0.000005736 0.000003305 -0.000009406 13 6 -0.000009697 0.000012498 -0.000058235 14 6 0.000000438 -0.000011072 -0.000015516 15 6 -0.000001096 -0.000011001 0.000051291 16 6 -0.000018716 -0.000015468 0.000042289 17 6 0.000013021 0.000003223 0.000017776 18 6 -0.000035826 -0.000006608 -0.000018758 19 6 0.000015382 0.000002309 0.000012169 20 6 -0.000027817 -0.000006433 0.000008985 21 6 -0.000000149 -0.000018400 -0.000006813 22 6 0.000023740 -0.000002310 0.000016264 23 6 0.000019311 0.000012613 -0.000025401 24 6 0.000014357 -0.000000428 0.000001457 25 6 -0.000026797 0.000012505 0.000026770 26 6 0.000014037 0.000005838 -0.000005479 27 6 -0.000004658 0.000003215 -0.000021198 28 6 -0.000020110 -0.000009759 0.000012807 29 6 0.000001482 -0.000002087 0.000014353 30 6 0.000003292 0.000008176 -0.000016716 31 6 0.000009900 -0.000000150 -0.000004191 32 1 0.000009190 -0.000002336 0.000000022 33 1 0.000000401 -0.000002892 -0.000001271 34 1 -0.000000667 0.000000519 0.000002798 35 1 -0.000001610 0.000004333 0.000000581 36 1 -0.000000306 0.000005839 -0.000000871 37 1 -0.000003998 0.000002217 -0.000003811 38 1 -0.000015209 0.000013405 0.000000074 39 1 0.000004180 0.000002392 0.000003672 40 1 -0.000001885 -0.000002826 -0.000000115 41 1 -0.000001052 0.000004015 0.000000041 42 1 -0.000000424 0.000010630 0.000009460 43 1 0.000004266 -0.000005351 -0.000005858 44 1 0.000001727 0.000000228 0.000004879 45 1 0.000000474 -0.000002301 0.000000801 46 1 0.000002894 0.000001978 0.000000700 47 1 0.000004058 -0.000001138 -0.000000382 48 1 -0.000002828 0.000004288 -0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058235 RMS 0.000014164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035712 RMS 0.000006456 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.62D-08 DEPred=-4.35D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00268 0.00369 0.00467 0.00724 Eigenvalues --- 0.00803 0.01002 0.01295 0.01507 0.01627 Eigenvalues --- 0.01739 0.01800 0.01994 0.02058 0.02072 Eigenvalues --- 0.02094 0.02136 0.02143 0.02175 0.02180 Eigenvalues --- 0.02182 0.02188 0.02211 0.02216 0.02229 Eigenvalues --- 0.02238 0.02245 0.02269 0.02277 0.02286 Eigenvalues --- 0.02414 0.02511 0.02533 0.02739 0.02899 Eigenvalues --- 0.03882 0.04715 0.04914 0.04930 0.05437 Eigenvalues --- 0.05621 0.05701 0.05868 0.05953 0.06169 Eigenvalues --- 0.06802 0.08064 0.08897 0.09383 0.12827 Eigenvalues --- 0.14703 0.15871 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16030 0.16100 0.16179 0.16775 0.16950 Eigenvalues --- 0.17804 0.18987 0.19834 0.22007 0.22328 Eigenvalues --- 0.22694 0.23069 0.23545 0.23786 0.24074 Eigenvalues --- 0.24333 0.24716 0.24864 0.24987 0.25015 Eigenvalues --- 0.25040 0.25262 0.25624 0.25969 0.26294 Eigenvalues --- 0.26789 0.27918 0.28948 0.29500 0.30724 Eigenvalues --- 0.32103 0.33038 0.33724 0.34437 0.34470 Eigenvalues --- 0.34501 0.34694 0.34794 0.34956 0.35101 Eigenvalues --- 0.35381 0.35405 0.35417 0.35487 0.35493 Eigenvalues --- 0.35555 0.35629 0.35844 0.35933 0.36071 Eigenvalues --- 0.36931 0.41287 0.41695 0.42388 0.42812 Eigenvalues --- 0.42935 0.43510 0.45172 0.45452 0.46460 Eigenvalues --- 0.46740 0.47021 0.47529 0.47641 0.47770 Eigenvalues --- 0.48414 0.48594 0.49263 0.52158 0.52890 Eigenvalues --- 0.53230 0.55599 0.56189 0.57440 0.61793 Eigenvalues --- 0.63254 0.67691 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.35585779D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72151 0.01437 -0.73588 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196023 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30183 -0.00004 0.00003 -0.00013 -0.00010 3.30172 R2 3.23271 0.00002 -0.00003 0.00004 0.00000 3.23271 R3 2.55203 -0.00001 0.00002 -0.00004 -0.00002 2.55201 R4 2.53070 0.00001 0.00003 0.00002 0.00005 2.53074 R5 2.65371 0.00002 -0.00002 0.00006 0.00003 2.65375 R6 1.84539 0.00001 -0.00000 0.00002 0.00002 1.84541 R7 2.55018 0.00002 0.00000 0.00004 0.00004 2.55021 R8 2.73648 0.00000 0.00002 0.00001 0.00003 2.73651 R9 2.53394 -0.00000 -0.00002 -0.00001 -0.00004 2.53390 R10 2.45342 0.00001 -0.00004 0.00004 0.00000 2.45342 R11 2.60107 -0.00002 0.00003 -0.00004 -0.00002 2.60106 R12 2.49966 0.00001 -0.00001 0.00002 0.00000 2.49966 R13 2.50103 -0.00000 0.00000 0.00001 0.00001 2.50104 R14 2.55599 -0.00002 0.00001 -0.00004 -0.00003 2.55596 R15 2.19706 -0.00001 -0.00001 -0.00000 -0.00002 2.19705 R16 2.94791 -0.00000 -0.00004 -0.00002 -0.00006 2.94784 R17 2.92108 0.00001 -0.00003 0.00002 -0.00001 2.92107 R18 2.89769 0.00002 -0.00002 0.00003 0.00001 2.89770 R19 2.89047 0.00001 -0.00000 0.00002 0.00001 2.89049 R20 2.84332 0.00001 -0.00002 0.00003 0.00000 2.84333 R21 2.06806 -0.00000 0.00001 -0.00000 0.00001 2.06807 R22 2.06561 -0.00000 0.00000 -0.00000 0.00000 2.06561 R23 2.05972 0.00000 0.00002 0.00000 0.00002 2.05974 R24 2.63634 0.00003 -0.00004 0.00006 0.00002 2.63637 R25 2.63861 -0.00002 0.00001 -0.00005 -0.00004 2.63858 R26 2.06170 -0.00000 0.00000 -0.00001 -0.00001 2.06169 R27 2.06547 -0.00000 0.00002 -0.00001 0.00001 2.06548 R28 2.06554 -0.00000 0.00001 -0.00001 0.00000 2.06554 R29 2.61658 -0.00001 0.00004 -0.00003 0.00001 2.61659 R30 2.62884 0.00001 -0.00001 0.00004 0.00002 2.62886 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59440 0.00001 -0.00000 0.00002 0.00002 2.59441 R33 2.77702 0.00001 -0.00002 0.00003 0.00001 2.77704 R34 2.62013 0.00001 -0.00005 0.00003 -0.00002 2.62011 R35 2.04739 0.00000 -0.00001 0.00000 -0.00000 2.04739 R36 2.61860 -0.00002 0.00002 -0.00004 -0.00002 2.61858 R37 2.04869 0.00000 -0.00001 0.00000 -0.00001 2.04868 R38 2.04319 0.00000 0.00001 0.00000 0.00001 2.04320 R39 2.04222 -0.00000 -0.00001 -0.00001 -0.00001 2.04220 R40 2.65088 0.00000 -0.00000 0.00001 0.00001 2.65089 R41 2.64996 0.00001 -0.00003 0.00001 -0.00002 2.64995 R42 2.04365 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61620 -0.00002 0.00000 -0.00002 -0.00002 2.61618 R44 2.05018 0.00000 0.00002 0.00000 0.00002 2.05020 R45 2.61786 -0.00000 0.00001 -0.00000 0.00001 2.61788 R46 2.04876 -0.00000 0.00001 -0.00001 -0.00000 2.04876 R47 2.65005 0.00001 -0.00003 0.00002 -0.00001 2.65004 R48 2.04981 0.00000 -0.00000 0.00001 0.00001 2.04981 R49 2.64791 -0.00000 -0.00002 -0.00001 -0.00002 2.64789 R50 2.05005 0.00001 -0.00000 0.00001 0.00000 2.05006 R51 2.69927 -0.00000 0.00003 -0.00001 0.00002 2.69929 A1 1.56364 0.00000 -0.00001 0.00003 0.00002 1.56366 A2 1.86952 -0.00001 0.00016 -0.00014 0.00003 1.86955 A3 2.09763 0.00000 -0.00008 0.00004 -0.00005 2.09759 A4 1.91092 -0.00000 -0.00001 0.00000 -0.00001 1.91091 A5 2.27394 0.00000 0.00009 -0.00004 0.00005 2.27399 A6 1.95570 -0.00000 0.00003 -0.00002 0.00001 1.95571 A7 1.79349 -0.00001 0.00002 -0.00000 0.00002 1.79351 A8 1.79139 0.00001 0.00001 0.00003 0.00004 1.79143 A9 1.87379 -0.00001 0.00005 -0.00006 -0.00001 1.87378 A10 1.90498 -0.00000 0.00010 -0.00008 0.00001 1.90500 A11 1.93169 0.00000 -0.00003 0.00001 -0.00003 1.93166 A12 1.91948 0.00001 -0.00001 0.00007 0.00005 1.91953 A13 1.90841 0.00000 -0.00002 0.00006 0.00004 1.90845 A14 1.92485 -0.00001 -0.00008 0.00001 -0.00007 1.92478 A15 1.94160 -0.00001 -0.00003 -0.00001 -0.00004 1.94156 A16 1.96942 -0.00000 0.00006 -0.00001 0.00005 1.96947 A17 1.85536 0.00001 0.00004 0.00003 0.00006 1.85542 A18 1.92012 0.00001 0.00003 0.00004 0.00006 1.92018 A19 1.90071 0.00000 -0.00005 -0.00001 -0.00005 1.90066 A20 1.87315 -0.00001 -0.00005 -0.00004 -0.00009 1.87305 A21 1.94426 0.00001 0.00002 0.00002 0.00004 1.94430 A22 1.89332 -0.00000 -0.00006 0.00002 -0.00003 1.89328 A23 1.87765 -0.00001 0.00004 -0.00004 -0.00000 1.87765 A24 1.89606 -0.00000 0.00006 -0.00002 0.00005 1.89611 A25 1.94575 -0.00000 -0.00005 0.00001 -0.00004 1.94570 A26 1.90587 0.00000 -0.00002 0.00001 -0.00001 1.90586 A27 2.14708 -0.00001 0.00001 -0.00006 -0.00005 2.14703 A28 2.10628 0.00001 -0.00001 0.00003 0.00002 2.10630 A29 2.02981 0.00001 -0.00000 0.00003 0.00003 2.02984 A30 1.92495 -0.00000 -0.00001 -0.00001 -0.00001 1.92494 A31 1.93078 -0.00001 0.00002 -0.00004 -0.00002 1.93076 A32 1.92009 0.00000 0.00004 0.00000 0.00004 1.92012 A33 1.89964 0.00000 -0.00002 0.00000 -0.00001 1.89962 A34 1.89643 0.00000 -0.00002 0.00003 0.00001 1.89644 A35 1.89122 0.00000 -0.00001 0.00001 0.00000 1.89122 A36 1.98253 0.00000 -0.00001 0.00002 0.00001 1.98254 A37 2.10936 0.00000 -0.00010 0.00001 -0.00008 2.10928 A38 2.19099 -0.00000 0.00011 -0.00003 0.00008 2.19107 A39 2.08242 0.00001 -0.00000 0.00002 0.00002 2.08243 A40 2.04274 0.00000 -0.00001 0.00003 0.00001 2.04276 A41 2.15803 -0.00001 0.00001 -0.00004 -0.00003 2.15800 A42 2.13396 -0.00000 -0.00001 -0.00000 -0.00001 2.13395 A43 2.05636 -0.00001 -0.00001 -0.00001 -0.00001 2.05634 A44 2.09283 0.00001 0.00002 0.00001 0.00003 2.09286 A45 2.00070 0.00000 -0.00005 0.00003 -0.00002 2.00067 A46 2.07707 0.00000 -0.00003 0.00001 -0.00002 2.07704 A47 2.20542 -0.00001 0.00008 -0.00004 0.00005 2.20546 A48 2.04864 0.00000 -0.00001 0.00001 -0.00001 2.04864 A49 2.11055 0.00000 -0.00005 0.00002 -0.00003 2.11052 A50 2.12399 -0.00000 0.00007 -0.00003 0.00004 2.12403 A51 2.06663 -0.00000 0.00001 -0.00002 -0.00001 2.06661 A52 2.12158 0.00000 -0.00001 0.00000 -0.00001 2.12157 A53 2.09498 0.00000 -0.00000 0.00002 0.00002 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0.00000 -0.00024 0.00027 0.00003 -3.11800 D61 1.06258 0.00000 -0.00022 0.00030 0.00007 1.06266 D62 -1.02634 0.00000 -0.00025 0.00031 0.00006 -1.02628 D63 1.92274 0.00000 0.00063 -0.00022 0.00040 1.92315 D64 -1.24701 0.00000 0.00063 -0.00016 0.00047 -1.24654 D65 -2.18085 -0.00000 0.00065 -0.00022 0.00043 -2.18042 D66 0.93258 -0.00000 0.00065 -0.00015 0.00050 0.93308 D67 -0.11534 0.00000 0.00058 -0.00023 0.00035 -0.11498 D68 2.99810 0.00000 0.00058 -0.00016 0.00042 2.99852 D69 -0.00120 -0.00000 -0.00004 -0.00005 -0.00009 -0.00129 D70 3.14127 -0.00000 -0.00004 -0.00008 -0.00012 3.14115 D71 3.13607 0.00000 0.00005 -0.00002 0.00003 3.13611 D72 -0.00464 -0.00000 0.00004 -0.00004 0.00001 -0.00463 D73 3.14118 0.00000 0.00004 0.00006 0.00010 3.14128 D74 0.00794 0.00000 0.00003 0.00008 0.00011 0.00805 D75 0.00380 -0.00000 -0.00004 0.00002 -0.00002 0.00378 D76 -3.12944 0.00000 -0.00006 0.00004 -0.00001 -3.12945 D77 -3.13863 -0.00000 -0.00003 0.00000 -0.00002 -3.13866 D78 0.00301 -0.00000 -0.00001 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0.00003 0.00001 -3.14013 D97 3.14081 -0.00000 0.00000 -0.00004 -0.00003 3.14077 D98 -0.00224 -0.00000 0.00001 -0.00003 -0.00002 -0.00226 D99 -0.00207 -0.00000 0.00002 -0.00002 -0.00000 -0.00207 D100 3.13808 -0.00000 0.00003 -0.00001 0.00002 3.13809 D101 -3.13726 -0.00000 -0.00017 -0.00000 -0.00017 -3.13743 D102 0.01080 -0.00000 -0.00040 -0.00002 -0.00042 0.01039 D103 0.00396 -0.00000 -0.00019 -0.00001 -0.00021 0.00375 D104 -3.13117 -0.00000 -0.00042 -0.00003 -0.00045 -3.13162 D105 3.13810 0.00000 0.00013 -0.00000 0.00013 3.13823 D106 -0.00163 -0.00000 0.00011 -0.00001 0.00010 -0.00153 D107 -0.00312 0.00000 0.00015 0.00001 0.00016 -0.00296 D108 3.14033 0.00000 0.00013 0.00000 0.00014 3.14047 D109 -0.00209 0.00000 0.00010 0.00001 0.00011 -0.00198 D110 -3.14056 -0.00000 -0.00002 -0.00000 -0.00003 -3.14059 D111 3.13314 0.00000 0.00033 0.00002 0.00035 3.13349 D112 -0.00533 0.00000 0.00020 0.00001 0.00021 -0.00512 D113 0.00044 -0.00000 -0.00002 -0.00000 -0.00003 0.00041 D114 -3.13998 -0.00000 -0.00005 -0.00001 -0.00006 -3.14004 D115 3.14014 0.00000 -0.00000 0.00000 0.00000 3.14014 D116 -0.00028 -0.00000 -0.00003 -0.00000 -0.00004 -0.00031 D117 -0.00066 0.00000 0.00003 0.00000 0.00003 -0.00063 D118 -3.14103 -0.00000 -0.00003 -0.00001 -0.00004 -3.14107 D119 3.13781 0.00000 0.00016 0.00001 0.00017 3.13798 D120 -0.00256 0.00000 0.00009 0.00000 0.00010 -0.00246 D121 0.00148 -0.00000 -0.00007 -0.00000 -0.00007 0.00141 D122 -3.14133 0.00000 -0.00001 0.00001 -0.00000 -3.14133 D123 -3.14128 -0.00000 -0.00004 0.00000 -0.00004 -3.14132 D124 -0.00091 0.00000 0.00002 0.00001 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.012584 0.000006 NO RMS Displacement 0.001960 0.000004 NO Predicted change in Energy=-5.941002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750672 -1.697811 2.570620 2 9 0 -3.565345 -1.121300 1.735069 3 9 0 -6.998413 -1.098285 -1.438793 4 8 0 -0.862695 0.283254 -1.253565 5 7 0 -2.130296 2.034823 0.726718 6 7 0 1.549302 -1.022296 0.234004 7 7 0 -1.826322 2.734997 -0.386183 8 7 0 -3.506946 3.735346 0.731623 9 7 0 8.648478 0.935669 -1.675808 10 6 0 -1.553555 -0.211086 -0.135349 11 6 0 -0.885313 -1.562739 0.264487 12 6 0 -1.430885 0.802477 1.025268 13 6 0 -3.028977 -0.454641 -0.474639 14 6 0 -0.803469 -2.515110 -0.929626 15 6 0 0.478519 -1.382313 0.873831 16 6 0 -3.962468 -0.893855 0.464511 17 6 0 -3.505992 -0.245881 -1.770193 18 6 0 2.650095 -0.967319 1.058483 19 6 0 -5.297406 -1.117421 0.172644 20 6 0 -4.837258 -0.456796 -2.114418 21 6 0 -3.133817 2.641674 1.376832 22 6 0 2.402392 -1.302003 2.366726 23 6 0 -5.711961 -0.889522 -1.130657 24 6 0 3.945562 -0.567099 0.491783 25 6 0 -2.681786 3.742848 -0.340042 26 6 0 5.122520 -0.585181 1.254846 27 6 0 4.015257 -0.154390 -0.846588 28 6 0 6.332385 -0.199530 0.703367 29 6 0 5.220214 0.232898 -1.409793 30 6 0 6.388024 0.213183 -0.635714 31 6 0 7.634108 0.611391 -1.209329 32 1 0 -1.527791 -2.008553 1.030077 33 1 0 -0.373252 1.032608 1.177797 34 1 0 -1.847712 0.402999 1.949767 35 1 0 -0.147934 -2.102849 -1.698128 36 1 0 -1.794479 -2.677652 -1.361068 37 1 0 -0.404069 -3.481333 -0.610844 38 1 0 -1.061269 1.237398 -1.315401 39 1 0 -2.798840 0.084572 -2.522622 40 1 0 -5.985297 -1.457036 0.937687 41 1 0 -5.195162 -0.291705 -3.124346 42 1 0 -3.547932 2.262461 2.300806 43 1 0 3.085140 -1.333925 3.203818 44 1 0 -2.701372 4.505872 -1.106175 45 1 0 5.100701 -0.908604 2.290207 46 1 0 3.106141 -0.141217 -1.437119 47 1 0 7.236779 -0.218132 1.301973 48 1 0 5.263321 0.551929 -2.445771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433792 0.000000 3 F 8.745464 4.675457 0.000000 4 O 4.599126 4.267204 6.292059 0.000000 5 N 5.062855 3.610713 6.180968 2.931950 0.000000 6 N 2.560059 5.331286 8.710193 3.120104 4.809177 7 N 5.918899 4.732329 6.523233 2.773442 1.349515 8 N 7.143417 4.959569 6.345474 4.780166 2.187914 9 N 9.345732 12.846893 15.780315 9.542868 11.097848 10 C 3.852542 2.893830 5.668560 1.404303 2.473842 11 C 2.830714 3.088697 6.362929 2.390122 3.834852 12 C 3.660429 2.959840 6.378233 2.405310 1.448097 13 C 5.010471 2.369586 4.135250 2.417435 2.906598 14 C 3.915999 4.083046 6.375263 2.817673 5.020541 15 C 1.747197 4.142788 7.831565 3.016418 4.301671 16 C 5.224531 1.350465 3.589056 3.734430 3.464500 17 C 6.250595 3.613412 3.610184 2.744796 3.650851 18 C 2.535347 6.254053 9.967309 4.387390 5.654650 19 C 6.531951 2.332644 2.343186 4.864425 4.502692 20 C 7.396936 4.108270 2.353416 4.133509 4.648426 21 C 5.945209 3.804540 6.070431 4.199897 1.340885 22 C 1.710677 6.003793 10.143896 5.126435 5.862533 23 C 7.491221 3.588045 1.339212 4.990580 4.982967 24 C 3.975851 7.633257 11.125641 5.185429 6.613716 25 C 7.060770 5.361594 6.578533 4.014027 2.087933 26 C 4.699177 8.717628 12.427228 6.547450 7.729598 27 C 4.971617 8.066312 11.069895 4.914425 6.710869 28 C 6.073467 9.993954 13.531696 7.472070 8.752705 29 C 6.288731 9.429213 12.290962 6.085123 7.863944 30 C 6.761081 10.318479 13.474479 7.277333 8.816823 31 C 8.185483 11.708947 14.733850 8.503252 10.055746 32 H 2.767892 2.331493 6.070553 3.302991 4.099259 33 H 3.264712 3.890929 7.435053 2.590870 2.072465 34 H 3.398596 2.306478 6.345543 3.353496 2.058775 35 H 4.381067 4.942568 6.928598 2.530218 5.189409 36 H 4.784982 3.891563 5.438876 3.105921 5.165176 37 H 3.825714 4.589851 7.060439 3.846498 5.932698 38 H 5.196128 4.597741 6.381248 0.976549 2.439048 39 H 6.458873 4.491057 4.495581 2.323498 3.848200 40 H 6.935252 2.569962 2.608212 5.837059 5.205634 41 H 8.352407 5.192153 2.596801 4.754016 5.443972 42 H 5.851029 3.430773 6.097954 4.874558 2.130555 43 H 2.446037 6.814058 11.103487 6.170002 6.684703 44 H 7.995068 6.362718 7.069779 4.607924 3.129171 45 H 4.429924 8.686412 12.662147 7.038531 7.962133 46 H 4.902366 7.451984 10.149779 3.995688 6.069400 47 H 6.772629 10.848463 14.523332 8.507857 9.651363 48 H 7.112630 9.910825 12.413192 6.246727 8.181028 6 7 8 9 10 6 N 0.000000 7 N 5.088883 0.000000 8 N 6.960491 2.252706 0.000000 9 N 7.607845 10.706174 12.703868 0.000000 10 C 3.228345 2.969297 4.487951 10.381211 0.000000 11 C 2.494065 4.447404 5.929661 10.044897 1.559930 12 C 3.582934 2.425531 3.605271 10.435857 1.545765 13 C 4.667446 3.409984 4.386287 11.821113 1.533397 14 C 3.019613 5.376354 7.009760 10.089795 2.549908 15 C 1.298295 4.883868 6.488034 8.866901 2.553339 16 C 5.518083 4.295971 4.659222 12.921458 2.574658 17 C 5.493234 3.690855 4.702048 12.212129 2.546749 18 C 1.376421 5.986027 7.754421 6.861363 4.434840 19 C 6.847644 5.215538 5.202649 14.216879 3.864288 20 C 6.828106 4.715939 5.238677 13.564528 3.841848 21 C 6.054943 2.196923 1.323495 12.290303 3.594740 22 C 2.313979 6.462035 7.935283 7.769353 4.806246 23 C 7.389578 5.365591 5.451567 14.486225 4.329347 24 C 2.452696 6.707407 8.608625 5.392048 5.546200 25 C 6.398299 1.322766 1.352557 11.749017 4.116843 26 C 3.741801 7.874197 9.664802 4.830538 6.829537 27 C 2.828758 6.533344 8.614194 4.831415 5.614334 28 C 4.875974 8.738597 10.597003 3.509051 7.930424 29 C 4.213451 7.547315 9.644487 3.509650 6.906901 30 C 5.069126 8.596354 10.591774 2.591030 7.968629 31 C 6.463513 9.730726 11.732412 1.162628 9.286714 32 H 3.327903 4.959454 6.082640 10.933742 2.142375 33 H 2.968095 2.730490 4.162200 9.462773 2.159685 34 H 4.063867 3.300809 3.916819 11.117488 2.193476 35 H 2.789505 5.286109 7.160389 9.306446 2.827864 36 H 4.057750 5.499836 6.959774 11.054886 2.764847 37 H 3.252121 6.380913 7.969349 10.128803 3.498847 38 H 3.784436 1.921343 4.051097 9.721117 1.932091 39 H 5.265975 3.540469 4.941628 11.510107 2.708731 40 H 7.579865 6.051682 5.757215 15.056652 4.726958 41 H 7.569681 5.292215 5.825437 13.973226 4.711889 42 H 6.406488 3.226009 2.152534 12.896753 4.003851 43 H 3.357931 7.318927 8.675532 7.740319 5.824800 44 H 7.101053 2.102403 2.149456 11.911756 4.950725 45 H 4.105280 8.271791 9.903890 5.631815 7.116809 46 H 2.447999 5.805710 7.966436 5.651031 4.838622 47 H 5.842484 9.680426 11.462239 3.491609 8.907071 48 H 4.842862 7.698749 9.856346 3.492762 7.238096 11 12 13 14 15 11 C 0.000000 12 C 2.543754 0.000000 13 C 2.523783 2.526651 0.000000 14 C 1.529579 3.901492 3.066828 0.000000 15 C 1.504623 2.905523 3.870591 2.485795 0.000000 16 C 3.155360 3.098532 1.395105 3.814624 4.486479 17 C 3.569592 3.635894 1.396275 3.627613 4.915146 18 C 3.672066 4.448335 5.904673 4.274967 2.218572 19 C 4.435460 4.400337 2.450311 4.833632 5.824357 20 C 4.743434 4.800705 2.441057 4.681009 6.167957 21 C 4.895934 2.531051 3.609169 6.110866 5.430879 22 C 3.911061 4.574097 6.187984 4.755535 2.436488 23 C 5.069139 5.083156 2.796048 5.174576 6.525554 24 C 4.937643 5.573736 7.042074 5.326204 3.582028 25 C 5.634006 3.474853 4.213973 6.560314 6.142335 26 C 6.166887 6.702643 8.333971 6.604082 4.727298 27 C 5.218575 5.837800 7.060434 5.366565 4.120213 28 C 7.358405 7.834284 9.438637 7.677824 5.974595 29 C 6.580653 7.105707 8.330449 6.638288 5.505227 30 C 7.540935 8.015078 9.442025 7.697242 6.304489 31 C 8.915129 9.338311 10.741396 9.002553 7.714718 32 H 1.094375 2.812704 2.632940 2.149808 2.107574 33 H 2.798601 1.093075 3.463427 4.148809 2.578711 34 H 2.762337 1.089966 2.829961 4.230450 3.123512 35 H 2.165018 4.183751 3.537503 1.091000 2.743462 36 H 2.170724 4.235339 2.692865 1.093007 3.440814 37 H 2.163054 4.699175 4.008686 1.093037 2.718291 38 H 3.219903 2.409254 2.727957 3.781085 3.745206 39 H 3.760744 3.869653 2.130246 3.643829 4.942543 40 H 5.145309 5.084854 3.426265 5.608718 6.464563 41 H 5.628011 5.708442 3.426347 5.389554 7.026058 42 H 5.086088 2.870616 3.918552 6.386936 5.615419 43 H 4.945354 5.450209 7.189340 5.796709 3.496520 44 H 6.481113 4.457838 5.011272 7.275122 6.978743 45 H 6.353251 6.869460 8.598960 6.914290 4.857477 46 H 4.565950 5.247716 6.218061 4.601953 3.712844 47 H 8.297754 8.731931 10.421038 8.654578 6.871150 48 H 7.044360 7.544752 8.582583 6.965010 6.136398 16 17 18 19 20 16 C 0.000000 17 C 2.371106 0.000000 18 C 6.639593 6.813170 0.000000 19 C 1.384641 2.782690 7.998126 0.000000 20 C 2.758107 1.391132 8.147908 2.424626 0.000000 21 C 3.744189 4.287220 6.824941 4.501331 4.969009 22 C 6.655558 7.289615 1.372905 8.008431 8.556142 23 C 2.367553 2.385284 8.644210 1.386502 1.385691 24 C 7.914825 7.793931 1.469544 9.264835 9.162008 25 C 4.877137 4.316782 7.250551 5.543152 5.042964 26 C 9.124523 9.149710 2.509477 10.489486 10.515019 27 C 8.118490 7.578298 2.480689 9.417641 8.947954 28 C 10.321004 10.144668 3.778209 11.678023 11.522457 29 C 9.439504 8.746758 3.760109 10.721372 10.105688 30 C 10.467507 9.969419 4.270363 11.788691 11.342063 31 C 11.813047 11.187105 5.698744 13.119555 12.549709 32 H 2.736799 3.855100 4.305776 3.967279 4.821656 33 H 4.135518 4.487676 3.626923 5.466283 5.743201 34 H 2.891368 4.124202 4.785648 4.167762 5.118030 35 H 4.548554 3.837978 4.088679 5.566680 4.987239 36 H 3.348857 3.001694 5.341696 4.130023 3.841646 37 H 4.529198 4.629705 4.293581 5.490600 5.573305 38 H 4.015879 2.895449 4.926493 5.069942 4.215071 39 H 3.351763 1.084164 6.604672 3.866792 2.148222 40 H 2.152419 3.866066 8.650111 1.083432 3.410839 41 H 3.842137 2.165439 8.916309 3.400354 1.084115 42 H 3.675071 4.781900 7.098618 4.360429 5.343306 43 H 7.574050 8.328724 2.219487 8.916388 9.582139 44 H 5.763200 4.864925 7.954858 6.324255 5.496057 45 H 9.245237 9.539455 2.743366 10.613591 10.879700 46 H 7.358526 6.621344 2.668043 8.611848 7.978466 47 H 11.250825 11.173455 4.653841 12.617048 12.550341 48 H 9.781370 8.831406 4.627835 11.007805 10.156230 21 22 23 24 25 21 C 0.000000 22 C 6.868922 0.000000 23 C 5.040205 8.845595 0.000000 24 C 7.822860 2.537098 9.798164 0.000000 25 C 2.089155 7.656760 5.591590 7.949170 0.000000 26 C 8.865359 3.024766 11.098163 1.402791 9.065467 27 C 7.991923 3.774087 9.759092 1.402292 7.765014 28 C 9.906310 4.407613 12.202704 2.424211 9.893751 29 C 9.130023 4.955617 10.993188 2.425021 8.712389 30 C 10.030622 5.214949 12.160204 2.801019 9.736909 31 C 11.258708 6.619675 13.430431 4.229420 10.815700 32 H 4.931954 4.210960 4.840277 5.685521 6.023914 33 H 3.201473 3.816825 6.125794 4.656375 3.870215 34 H 2.644615 4.598290 5.108037 6.052176 4.134428 35 H 6.393854 4.865033 5.722987 4.889882 6.514367 36 H 6.130673 5.779497 4.312442 6.390272 6.561450 37 H 6.992396 4.635906 5.929706 5.350499 7.579586 38 H 3.676352 5.657169 5.117309 5.620541 3.139216 39 H 4.675117 7.271942 3.372343 7.416082 4.261495 40 H 5.012306 8.509966 2.162137 9.980620 6.291627 41 H 5.754516 9.428436 2.144589 9.833873 5.508813 42 H 1.081212 6.936577 5.137408 8.211663 3.148940 43 H 7.603861 1.080688 9.817034 2.946774 8.461087 44 H 3.134895 8.475899 6.178553 8.512945 1.081458 45 H 9.013657 2.727909 11.340913 2.164555 9.440408 46 H 7.389173 4.038802 8.855100 2.146314 7.056177 47 H 10.757944 5.067521 13.192358 3.407388 10.805716 48 H 9.459981 5.897635 11.147381 3.408509 8.817073 26 27 28 29 30 26 C 0.000000 27 C 2.414050 0.000000 28 C 1.384423 2.788096 0.000000 29 C 2.789104 1.385321 2.426801 0.000000 30 C 2.411037 2.410311 1.402343 1.401202 0.000000 31 C 3.716452 3.716730 2.451629 2.451597 1.428401 32 H 6.804642 6.138825 8.072278 7.517489 8.388748 33 H 5.729458 4.976556 6.834384 6.214661 7.048058 34 H 7.074147 6.519562 8.296417 7.827590 8.634124 35 H 6.229049 4.674802 7.168286 5.861387 7.015089 36 H 7.685462 6.354887 8.743506 7.594709 8.708411 37 H 6.512425 5.536657 7.607706 6.787222 7.731920 38 H 6.940260 5.284693 7.797840 6.361993 7.550030 39 H 8.801465 7.021262 9.688498 8.097260 9.379522 40 H 11.146494 10.241661 12.383922 11.572814 12.584288 41 H 11.212404 9.488881 12.146778 10.568583 11.858262 42 H 9.185850 8.541023 10.306981 9.734888 10.561529 43 H 2.917195 4.319977 4.252494 5.319669 5.295714 44 H 9.628423 8.179153 10.345241 9.005666 10.063083 45 H 1.084919 3.403895 2.130232 3.873927 3.387716 46 H 3.392575 1.084155 3.872173 2.147094 3.396852 47 H 2.146400 3.872799 1.084713 3.409345 2.158946 48 H 3.873940 2.148007 3.409496 1.084845 2.157780 31 32 33 34 35 31 C 0.000000 32 H 9.788741 0.000000 33 H 8.366218 3.256292 0.000000 34 H 9.996411 2.600723 1.779432 0.000000 35 H 8.256282 3.058757 4.260610 4.740850 0.000000 36 H 9.986946 2.497276 4.715056 4.522706 1.776266 37 H 9.039959 2.474763 4.855497 4.871229 1.774263 38 H 8.718527 4.031763 2.594483 3.460642 3.483951 39 H 10.528471 4.314905 4.524970 4.583482 3.534389 40 H 13.941889 4.492445 6.144187 4.647972 6.437345 41 H 13.002809 5.801414 6.596442 6.118387 5.548771 42 H 11.835755 4.892574 3.585008 2.543929 6.826960 43 H 6.629723 5.143871 4.654644 5.377971 5.922253 44 H 11.045351 6.955473 4.764477 5.186626 7.109547 45 H 4.579879 6.836279 5.913536 7.079311 6.699343 46 H 4.595736 5.572013 4.507973 6.025598 3.808560 47 H 2.674438 8.949705 7.713128 9.128714 8.190649 48 H 2.674502 8.047160 6.718053 8.361203 6.073589 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.983379 4.816092 0.000000 39 H 3.160353 4.701650 2.409470 0.000000 40 H 4.933268 6.135620 6.048342 4.950132 0.000000 41 H 4.512930 6.280605 4.764400 2.499202 4.299120 42 H 6.394422 7.166083 4.506795 5.345072 4.651183 43 H 6.815752 5.597998 6.650395 8.332195 9.350045 44 H 7.245029 8.325768 3.662873 4.643675 7.107589 45 H 8.000303 6.733314 7.454904 9.303358 11.181656 46 H 5.518639 4.915352 4.391207 6.008170 9.488168 47 H 9.731631 8.525837 8.821951 10.743966 13.284987 48 H 7.837048 7.193988 6.461272 8.076061 11.917010 41 42 43 44 45 41 H 0.000000 42 H 6.218473 0.000000 43 H 10.473551 7.599149 0.000000 44 H 5.771373 4.166182 9.282402 0.000000 45 H 11.649151 9.211656 2.253457 10.085846 0.000000 46 H 8.472368 8.001652 4.791793 7.445279 4.296522 47 H 13.196623 11.111300 4.700863 11.264202 2.452792 48 H 10.514372 10.153525 6.341827 8.992470 4.958738 46 47 48 46 H 0.000000 47 H 4.956884 0.000000 48 H 2.480172 4.305010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757826 0.0624694 0.0596443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8376003661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000015 -0.000112 0.000069 Rot= 1.000000 -0.000078 -0.000008 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3429 490. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3135 642. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043637 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011439 -0.000002238 -0.000021010 2 9 -0.000003302 -0.000001403 -0.000007266 3 9 0.000009575 0.000001965 0.000006424 4 8 0.000032397 -0.000001513 -0.000002717 5 7 0.000027468 0.000004222 0.000014731 6 7 0.000017787 0.000007773 -0.000010914 7 7 0.000017859 -0.000007968 -0.000013990 8 7 0.000000875 0.000000733 0.000007303 9 7 0.000002531 0.000004788 -0.000010306 10 6 -0.000011919 -0.000003223 0.000011493 11 6 -0.000003983 -0.000011348 -0.000005790 12 6 -0.000005083 0.000009173 0.000010161 13 6 -0.000004497 0.000007875 -0.000033827 14 6 0.000002403 -0.000010271 -0.000015611 15 6 -0.000004225 -0.000006774 0.000036134 16 6 -0.000027467 -0.000012654 0.000023517 17 6 0.000003286 -0.000000008 0.000006442 18 6 -0.000029233 -0.000009488 -0.000011179 19 6 0.000032035 0.000000977 0.000025697 20 6 -0.000012245 -0.000001001 0.000007801 21 6 -0.000020638 -0.000006280 -0.000009622 22 6 0.000017644 0.000000666 0.000008159 23 6 -0.000010401 0.000008576 -0.000032575 24 6 0.000012885 0.000001437 0.000005714 25 6 -0.000022035 -0.000002333 0.000032924 26 6 0.000011292 -0.000000445 0.000005256 27 6 -0.000000658 0.000008300 -0.000031115 28 6 -0.000003036 -0.000008422 0.000018761 29 6 -0.000006359 -0.000000834 0.000004115 30 6 0.000002459 0.000007854 -0.000025467 31 6 -0.000011103 -0.000004953 0.000021206 32 1 0.000005997 0.000004155 -0.000003571 33 1 0.000000174 -0.000005698 -0.000003025 34 1 0.000001882 0.000003888 -0.000001806 35 1 0.000000146 0.000003621 -0.000001556 36 1 0.000002855 0.000006079 0.000000585 37 1 -0.000004964 0.000004479 -0.000001874 38 1 -0.000016696 0.000005057 -0.000000592 39 1 0.000002466 0.000002947 0.000002810 40 1 -0.000005734 -0.000002626 -0.000002039 41 1 -0.000002890 0.000003576 -0.000001663 42 1 0.000003461 0.000006006 0.000004880 43 1 0.000003211 -0.000006264 -0.000004493 44 1 0.000003557 -0.000002175 0.000005565 45 1 0.000000353 -0.000000135 -0.000004389 46 1 0.000004128 0.000001587 0.000002749 47 1 0.000002041 -0.000001495 -0.000001010 48 1 -0.000002863 0.000003816 -0.000005020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036134 RMS 0.000011810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023981 RMS 0.000005813 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.84D-08 DEPred=-5.94D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.67D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00265 0.00366 0.00471 0.00708 Eigenvalues --- 0.00804 0.00994 0.01295 0.01474 0.01546 Eigenvalues --- 0.01738 0.01801 0.01985 0.01998 0.02062 Eigenvalues --- 0.02073 0.02135 0.02142 0.02175 0.02180 Eigenvalues --- 0.02182 0.02186 0.02211 0.02212 0.02216 Eigenvalues --- 0.02237 0.02246 0.02270 0.02277 0.02285 Eigenvalues --- 0.02415 0.02471 0.02517 0.02796 0.02907 Eigenvalues --- 0.03888 0.04671 0.04897 0.04939 0.05467 Eigenvalues --- 0.05618 0.05697 0.05873 0.05915 0.06265 Eigenvalues --- 0.06835 0.08081 0.09054 0.09418 0.12848 Eigenvalues --- 0.14708 0.15731 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16052 0.16112 0.16208 0.16513 0.17030 Eigenvalues --- 0.17865 0.18989 0.20176 0.22000 0.22227 Eigenvalues --- 0.22652 0.22893 0.23507 0.23880 0.24080 Eigenvalues --- 0.24344 0.24773 0.24941 0.24969 0.25013 Eigenvalues --- 0.25129 0.25301 0.25590 0.26050 0.26314 Eigenvalues --- 0.27157 0.28014 0.28777 0.29420 0.30508 Eigenvalues --- 0.32103 0.33080 0.33780 0.34439 0.34473 Eigenvalues --- 0.34501 0.34668 0.34796 0.35036 0.35178 Eigenvalues --- 0.35404 0.35406 0.35446 0.35483 0.35502 Eigenvalues --- 0.35558 0.35630 0.35838 0.35918 0.36040 Eigenvalues --- 0.37299 0.41478 0.41729 0.42403 0.42781 Eigenvalues --- 0.42943 0.43647 0.45070 0.45463 0.46448 Eigenvalues --- 0.46754 0.46958 0.47510 0.47638 0.47786 Eigenvalues --- 0.48498 0.48612 0.49141 0.52054 0.52798 Eigenvalues --- 0.53527 0.54287 0.56674 0.57932 0.61858 Eigenvalues --- 0.63559 0.69769 1.27580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.83974842D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18557 -1.18557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245997 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30172 -0.00002 -0.00012 0.00000 -0.00012 3.30160 R2 3.23271 0.00001 0.00001 0.00001 0.00001 3.23273 R3 2.55201 -0.00001 -0.00002 -0.00001 -0.00003 2.55198 R4 2.53074 -0.00001 0.00006 -0.00003 0.00003 2.53077 R5 2.65375 0.00001 0.00004 0.00001 0.00005 2.65380 R6 1.84541 0.00001 0.00002 0.00000 0.00002 1.84543 R7 2.55021 -0.00000 0.00004 -0.00002 0.00003 2.55024 R8 2.73651 -0.00001 0.00003 -0.00002 0.00001 2.73651 R9 2.53390 0.00001 -0.00004 0.00002 -0.00002 2.53389 R10 2.45342 0.00002 0.00000 0.00001 0.00002 2.45344 R11 2.60106 -0.00001 -0.00002 -0.00000 -0.00002 2.60104 R12 2.49966 0.00001 0.00000 0.00001 0.00001 2.49968 R13 2.50104 -0.00001 0.00001 -0.00001 -0.00000 2.50104 R14 2.55596 -0.00001 -0.00004 0.00000 -0.00004 2.55593 R15 2.19705 0.00001 -0.00002 0.00001 -0.00001 2.19704 R16 2.94784 0.00001 -0.00008 0.00003 -0.00004 2.94780 R17 2.92107 0.00001 -0.00001 0.00002 0.00001 2.92108 R18 2.89770 0.00002 0.00001 0.00002 0.00003 2.89773 R19 2.89049 0.00001 0.00002 0.00000 0.00002 2.89050 R20 2.84333 0.00001 0.00000 0.00001 0.00002 2.84334 R21 2.06807 -0.00001 0.00001 -0.00001 0.00000 2.06807 R22 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R23 2.05974 -0.00001 0.00002 -0.00001 0.00001 2.05974 R24 2.63637 0.00002 0.00003 0.00002 0.00004 2.63641 R25 2.63858 -0.00000 -0.00005 0.00001 -0.00004 2.63854 R26 2.06169 0.00000 -0.00001 0.00000 -0.00001 2.06169 R27 2.06548 -0.00000 0.00001 -0.00001 0.00000 2.06549 R28 2.06554 -0.00000 0.00000 -0.00001 -0.00000 2.06554 R29 2.61659 -0.00002 0.00002 -0.00003 -0.00001 2.61658 R30 2.62886 0.00001 0.00003 0.00000 0.00003 2.62889 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04878 R32 2.59441 0.00000 0.00002 -0.00000 0.00002 2.59444 R33 2.77704 0.00001 0.00002 0.00002 0.00004 2.77707 R34 2.62011 0.00002 -0.00002 0.00003 0.00001 2.62012 R35 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04739 R36 2.61858 -0.00001 -0.00003 -0.00000 -0.00003 2.61854 R37 2.04868 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04320 -0.00000 0.00001 -0.00001 0.00000 2.04320 R39 2.04220 -0.00000 -0.00002 0.00000 -0.00002 2.04219 R40 2.65089 0.00001 0.00001 0.00001 0.00002 2.65091 R41 2.64995 0.00002 -0.00002 0.00003 0.00001 2.64996 R42 2.04366 -0.00000 0.00001 -0.00000 0.00000 2.04366 R43 2.61618 -0.00001 -0.00002 -0.00000 -0.00003 2.61615 R44 2.05020 -0.00000 0.00002 -0.00001 0.00001 2.05021 R45 2.61788 -0.00001 0.00001 -0.00001 0.00000 2.61788 R46 2.04876 -0.00001 -0.00000 -0.00001 -0.00001 2.04875 R47 2.65004 0.00002 -0.00001 0.00002 0.00001 2.65006 R48 2.04981 0.00000 0.00001 -0.00000 0.00001 2.04982 R49 2.64789 0.00000 -0.00003 0.00001 -0.00002 2.64787 R50 2.05006 0.00000 0.00001 0.00000 0.00001 2.05007 R51 2.69929 -0.00001 0.00003 -0.00003 -0.00000 2.69929 A1 1.56366 0.00000 0.00002 -0.00000 0.00002 1.56368 A2 1.86955 -0.00001 0.00003 -0.00007 -0.00004 1.86951 A3 2.09759 0.00000 -0.00006 0.00003 -0.00002 2.09757 A4 1.91091 0.00000 -0.00001 0.00001 0.00001 1.91092 A5 2.27399 -0.00000 0.00006 -0.00005 0.00001 2.27400 A6 1.95571 -0.00000 0.00002 -0.00001 0.00001 1.95571 A7 1.79351 -0.00002 0.00002 -0.00004 -0.00002 1.79349 A8 1.79143 -0.00001 0.00005 -0.00004 0.00001 1.79144 A9 1.87378 -0.00000 -0.00001 -0.00002 -0.00003 1.87375 A10 1.90500 -0.00000 0.00002 -0.00004 -0.00002 1.90497 A11 1.93166 0.00000 -0.00003 0.00004 0.00001 1.93167 A12 1.91953 0.00000 0.00006 -0.00001 0.00005 1.91958 A13 1.90845 0.00000 0.00005 -0.00002 0.00003 1.90847 A14 1.92478 0.00000 -0.00008 0.00005 -0.00003 1.92475 A15 1.94156 -0.00000 -0.00005 0.00002 -0.00003 1.94152 A16 1.96947 -0.00000 0.00006 -0.00002 0.00005 1.96951 A17 1.85542 -0.00000 0.00007 -0.00004 0.00003 1.85546 A18 1.92018 0.00000 0.00008 -0.00002 0.00005 1.92024 A19 1.90066 0.00000 -0.00006 0.00003 -0.00003 1.90063 A20 1.87305 -0.00000 -0.00011 0.00003 -0.00008 1.87298 A21 1.94430 0.00000 0.00005 -0.00003 0.00002 1.94432 A22 1.89328 0.00000 -0.00004 0.00005 0.00001 1.89329 A23 1.87765 -0.00001 -0.00000 -0.00003 -0.00003 1.87763 A24 1.89611 -0.00001 0.00005 -0.00004 0.00001 1.89612 A25 1.94570 0.00000 -0.00005 0.00004 -0.00002 1.94569 A26 1.90586 0.00000 -0.00001 0.00002 0.00000 1.90586 A27 2.14703 -0.00000 -0.00006 -0.00000 -0.00006 2.14697 A28 2.10630 0.00000 0.00002 0.00001 0.00003 2.10634 A29 2.02984 0.00000 0.00003 -0.00001 0.00003 2.02987 A30 1.92494 -0.00000 -0.00002 0.00001 -0.00001 1.92493 A31 1.93076 -0.00000 -0.00003 -0.00001 -0.00004 1.93072 A32 1.92012 -0.00000 0.00004 -0.00003 0.00002 1.92014 A33 1.89962 0.00000 -0.00001 0.00001 -0.00000 1.89962 A34 1.89644 0.00000 0.00001 0.00002 0.00003 1.89646 A35 1.89122 0.00000 0.00000 0.00000 0.00001 1.89123 A36 1.98254 0.00000 0.00001 0.00000 0.00001 1.98255 A37 2.10928 0.00001 -0.00010 0.00005 -0.00005 2.10923 A38 2.19107 -0.00001 0.00010 -0.00005 0.00004 2.19111 A39 2.08243 0.00000 0.00002 -0.00001 0.00001 2.08244 A40 2.04276 0.00000 0.00002 0.00001 0.00002 2.04278 A41 2.15800 -0.00000 -0.00003 -0.00000 -0.00003 2.15796 A42 2.13395 0.00000 -0.00001 0.00001 -0.00001 2.13395 A43 2.05634 -0.00000 -0.00002 0.00000 -0.00002 2.05633 A44 2.09286 0.00000 0.00003 -0.00001 0.00002 2.09288 A45 2.00067 0.00001 -0.00003 0.00001 -0.00002 2.00066 A46 2.07704 0.00001 -0.00003 0.00002 -0.00001 2.07704 A47 2.20546 -0.00001 0.00006 -0.00003 0.00002 2.20548 A48 2.04864 0.00000 -0.00001 0.00001 0.00000 2.04864 A49 2.11052 0.00000 -0.00004 0.00004 -0.00000 2.11051 A50 2.12403 -0.00001 0.00005 -0.00005 0.00000 2.12404 A51 2.06661 -0.00000 -0.00001 -0.00000 -0.00002 2.06660 A52 2.12157 0.00000 -0.00001 0.00001 0.00000 2.12157 A53 2.09500 -0.00000 0.00002 -0.00001 0.00002 2.09501 A54 1.92689 0.00001 -0.00002 0.00002 -0.00001 1.92689 A55 2.14390 0.00000 0.00009 -0.00002 0.00007 2.14397 A56 2.21236 -0.00001 -0.00007 0.00000 -0.00006 2.21230 A57 1.92217 -0.00001 -0.00002 -0.00000 -0.00002 1.92215 A58 2.10696 0.00001 -0.00002 -0.00000 -0.00003 2.10693 A59 2.25406 0.00000 0.00004 0.00000 0.00005 2.25410 A60 2.06903 -0.00001 -0.00002 -0.00001 -0.00003 2.06900 A61 2.08484 0.00000 -0.00001 0.00002 0.00000 2.08484 A62 2.12932 0.00000 0.00003 -0.00001 0.00003 2.12935 A63 2.12510 -0.00001 0.00007 -0.00002 0.00005 2.12514 A64 2.08520 0.00000 -0.00002 0.00001 -0.00001 2.08519 A65 2.07289 0.00001 -0.00005 0.00002 -0.00004 2.07285 A66 2.00200 0.00002 -0.00005 0.00005 0.00001 2.00201 A67 2.12302 -0.00001 0.00004 -0.00005 -0.00002 2.12300 A68 2.15816 -0.00000 0.00001 -0.00000 0.00001 2.15817 A69 2.10941 -0.00000 0.00002 -0.00001 0.00001 2.10942 A70 2.10143 0.00000 0.00008 0.00000 0.00008 2.10151 A71 2.07233 0.00000 -0.00009 0.00001 -0.00009 2.07224 A72 2.11009 -0.00001 0.00002 -0.00001 0.00002 2.11010 A73 2.07346 0.00000 0.00000 -0.00001 -0.00000 2.07346 A74 2.09963 0.00000 -0.00003 0.00001 -0.00001 2.09962 A75 2.09097 -0.00000 0.00004 -0.00002 0.00003 2.09100 A76 2.09905 0.00000 -0.00003 0.00001 -0.00002 2.09904 A77 2.09316 0.00000 -0.00002 0.00001 -0.00001 2.09315 A78 2.09024 -0.00000 0.00003 -0.00002 0.00002 2.09026 A79 2.10020 -0.00000 -0.00004 0.00000 -0.00003 2.10017 A80 2.09275 0.00000 0.00000 0.00001 0.00001 2.09276 A81 2.09277 0.00001 -0.00006 0.00003 -0.00004 2.09273 A82 2.09453 -0.00001 0.00005 -0.00002 0.00002 2.09456 A83 2.09588 0.00000 0.00002 -0.00000 0.00001 2.09589 A84 3.14126 0.00002 -0.00015 0.00015 0.00000 3.14126 A85 3.14133 0.00000 -0.00010 0.00011 0.00002 3.14135 D1 0.00665 0.00000 -0.00002 -0.00001 -0.00003 0.00661 D2 3.12330 -0.00000 0.00005 -0.00001 0.00004 3.12333 D3 -0.00429 -0.00000 0.00007 0.00003 0.00010 -0.00419 D4 3.13420 0.00000 0.00045 0.00006 0.00052 3.13471 D5 -2.80880 -0.00001 0.00042 -0.00059 -0.00017 -2.80896 D6 -0.72874 -0.00001 0.00050 -0.00063 -0.00014 -0.72888 D7 1.39271 -0.00001 0.00039 -0.00057 -0.00019 1.39252 D8 3.10552 -0.00000 -0.00019 0.00017 -0.00003 3.10549 D9 0.00009 0.00000 -0.00006 0.00021 0.00016 0.00025 D10 -0.98559 0.00000 -0.00029 0.00041 0.00012 -0.98547 D11 1.10061 0.00000 -0.00022 0.00037 0.00015 1.10076 D12 -3.12297 0.00000 -0.00025 0.00040 0.00015 -3.12283 D13 2.11130 -0.00000 -0.00046 0.00035 -0.00011 2.11119 D14 -2.08568 -0.00001 -0.00039 0.00031 -0.00008 -2.08576 D15 -0.02608 -0.00000 -0.00042 0.00034 -0.00008 -0.02616 D16 -0.00524 -0.00000 0.00008 -0.00022 -0.00013 -0.00538 D17 -3.13971 0.00000 0.00008 -0.00007 0.00001 -3.13970 D18 -3.10585 0.00000 0.00024 -0.00016 0.00008 -3.10577 D19 0.04286 0.00001 0.00024 -0.00002 0.00022 0.04308 D20 -0.00699 -0.00000 -0.00004 -0.00001 -0.00005 -0.00704 D21 -3.12227 0.00000 -0.00011 -0.00001 -0.00012 -3.12239 D22 0.00363 -0.00000 0.00010 0.00003 0.00013 0.00376 D23 -3.13507 0.00000 -0.00016 0.00001 -0.00016 -3.13522 D24 0.00514 -0.00000 0.00001 -0.00015 -0.00014 0.00500 D25 -3.14130 -0.00000 0.00002 -0.00005 -0.00003 -3.14133 D26 0.00777 0.00000 -0.00007 0.00011 0.00004 0.00781 D27 -3.14129 -0.00000 -0.00007 -0.00004 -0.00011 -3.14140 D28 -0.00817 -0.00000 0.00003 0.00003 0.00006 -0.00811 D29 3.13837 -0.00000 0.00003 -0.00008 -0.00005 3.13833 D30 -0.92289 -0.00000 0.00033 -0.00034 -0.00001 -0.92289 D31 1.24505 -0.00000 0.00044 -0.00036 0.00007 1.24512 D32 -2.98958 -0.00000 0.00039 -0.00036 0.00003 -2.98956 D33 -2.99359 0.00000 0.00028 -0.00027 0.00001 -2.99358 D34 -0.82565 0.00000 0.00039 -0.00030 0.00009 -0.82556 D35 1.22290 0.00000 0.00034 -0.00029 0.00004 1.22294 D36 1.17362 -0.00000 0.00031 -0.00031 -0.00000 1.17362 D37 -2.94163 -0.00000 0.00042 -0.00034 0.00008 -2.94155 D38 -0.89308 -0.00000 0.00037 -0.00034 0.00003 -0.89305 D39 1.16671 0.00000 -0.00014 0.00020 0.00006 1.16677 D40 -0.91781 0.00000 -0.00016 0.00018 0.00003 -0.91778 D41 -3.01876 0.00000 -0.00014 0.00017 0.00002 -3.01874 D42 -3.06506 -0.00000 -0.00010 0.00014 0.00004 -3.06503 D43 1.13360 -0.00000 -0.00012 0.00013 0.00001 1.13361 D44 -0.96735 -0.00000 -0.00011 0.00011 0.00000 -0.96735 D45 -0.95890 0.00000 -0.00006 0.00014 0.00008 -0.95882 D46 -3.04342 -0.00000 -0.00007 0.00013 0.00005 -3.04337 D47 1.13882 0.00000 -0.00006 0.00011 0.00005 1.13886 D48 -3.09483 0.00000 -0.00006 0.00008 0.00002 -3.09481 D49 0.05114 -0.00000 -0.00021 0.00015 -0.00007 0.05107 D50 1.12771 0.00000 -0.00006 0.00010 0.00004 1.12775 D51 -2.00951 0.00000 -0.00021 0.00016 -0.00005 -2.00956 D52 -0.98508 -0.00000 -0.00011 0.00009 -0.00002 -0.98511 D53 2.16088 -0.00000 -0.00027 0.00016 -0.00011 2.16077 D54 1.12591 0.00000 0.00002 0.00020 0.00022 1.12613 D55 -0.97662 0.00000 0.00006 0.00019 0.00025 -0.97636 D56 -3.06555 0.00000 0.00005 0.00021 0.00026 -3.06530 D57 -1.06965 0.00000 -0.00008 0.00023 0.00014 -1.06951 D58 3.11100 0.00000 -0.00004 0.00022 0.00018 3.11118 D59 1.02207 0.00000 -0.00005 0.00024 0.00018 1.02225 D60 -3.11800 -0.00000 0.00004 0.00018 0.00022 -3.11778 D61 1.06266 0.00000 0.00009 0.00017 0.00026 1.06291 D62 -1.02628 0.00000 0.00007 0.00019 0.00026 -1.02602 D63 1.92315 0.00000 0.00048 -0.00028 0.00020 1.92334 D64 -1.24654 -0.00000 0.00055 -0.00028 0.00027 -1.24627 D65 -2.18042 -0.00000 0.00051 -0.00029 0.00023 -2.18019 D66 0.93308 -0.00000 0.00059 -0.00029 0.00030 0.93339 D67 -0.11498 0.00000 0.00042 -0.00024 0.00018 -0.11481 D68 2.99852 0.00000 0.00050 -0.00024 0.00025 2.99877 D69 -0.00129 -0.00000 -0.00011 0.00001 -0.00009 -0.00138 D70 3.14115 -0.00000 -0.00014 0.00003 -0.00011 3.14104 D71 3.13611 -0.00000 0.00004 -0.00005 -0.00001 3.13610 D72 -0.00463 -0.00000 0.00001 -0.00003 -0.00002 -0.00466 D73 3.14128 0.00000 0.00012 -0.00003 0.00009 3.14137 D74 0.00805 0.00000 0.00013 -0.00003 0.00009 0.00815 D75 0.00378 0.00000 -0.00003 0.00004 0.00001 0.00378 D76 -3.12945 0.00000 -0.00002 0.00003 0.00001 -3.12944 D77 -3.13866 -0.00000 -0.00003 0.00003 -0.00000 -3.13866 D78 0.00298 -0.00000 -0.00003 0.00002 -0.00002 0.00296 D79 0.00210 0.00000 0.00000 0.00001 0.00002 0.00212 D80 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D81 -0.00052 -0.00000 0.00004 -0.00002 0.00002 -0.00050 D82 -3.14084 0.00000 -0.00001 0.00000 -0.00000 -3.14085 D83 3.13254 -0.00000 0.00002 -0.00001 0.00001 3.13255 D84 -0.00779 0.00000 -0.00002 0.00001 -0.00001 -0.00780 D85 0.00142 0.00000 -0.00011 -0.00004 -0.00015 0.00127 D86 -3.13673 -0.00000 -0.00053 -0.00008 -0.00061 -3.13734 D87 3.13987 -0.00000 0.00017 -0.00001 0.00016 3.14003 D88 0.00173 -0.00000 -0.00025 -0.00005 -0.00030 0.00142 D89 -3.05913 -0.00000 -0.00423 -0.00019 -0.00443 -3.06356 D90 0.08288 -0.00000 -0.00419 -0.00021 -0.00440 0.07848 D91 0.08573 -0.00000 -0.00453 -0.00022 -0.00475 0.08098 D92 -3.05545 -0.00000 -0.00449 -0.00023 -0.00472 -3.06017 D93 -3.14152 -0.00000 0.00002 -0.00001 0.00001 -3.14151 D94 0.00150 0.00000 0.00000 0.00001 0.00001 0.00151 D95 0.00004 -0.00000 0.00003 -0.00000 0.00002 0.00006 D96 -3.14013 0.00000 0.00001 0.00002 0.00003 -3.14011 D97 3.14077 0.00000 -0.00004 0.00001 -0.00003 3.14075 D98 -0.00226 -0.00000 -0.00002 -0.00001 -0.00003 -0.00228 D99 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D100 3.13809 -0.00000 0.00002 -0.00002 -0.00001 3.13809 D101 -3.13743 -0.00000 -0.00020 -0.00003 -0.00023 -3.13766 D102 0.01039 -0.00000 -0.00049 -0.00006 -0.00055 0.00984 D103 0.00375 -0.00000 -0.00025 -0.00001 -0.00026 0.00349 D104 -3.13162 -0.00000 -0.00054 -0.00005 -0.00058 -3.13220 D105 3.13823 0.00000 0.00015 0.00003 0.00018 3.13841 D106 -0.00153 0.00000 0.00012 0.00001 0.00014 -0.00139 D107 -0.00296 0.00000 0.00019 0.00001 0.00021 -0.00275 D108 3.14047 0.00000 0.00016 0.00000 0.00016 3.14063 D109 -0.00198 0.00000 0.00013 0.00000 0.00013 -0.00185 D110 -3.14059 -0.00000 -0.00003 -0.00000 -0.00004 -3.14062 D111 3.13349 0.00000 0.00042 0.00004 0.00045 3.13394 D112 -0.00512 0.00000 0.00025 0.00003 0.00028 -0.00483 D113 0.00041 -0.00000 -0.00003 -0.00001 -0.00004 0.00037 D114 -3.14004 -0.00000 -0.00008 -0.00001 -0.00008 -3.14012 D115 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D116 -0.00031 0.00000 -0.00004 0.00000 -0.00004 -0.00035 D117 -0.00063 -0.00000 0.00004 0.00000 0.00004 -0.00059 D118 -3.14107 -0.00000 -0.00005 -0.00001 -0.00005 -3.14113 D119 3.13798 0.00000 0.00020 0.00001 0.00021 3.13820 D120 -0.00246 0.00000 0.00012 0.00000 0.00012 -0.00234 D121 0.00141 0.00000 -0.00009 -0.00000 -0.00009 0.00132 D122 -3.14133 0.00000 -0.00000 0.00001 0.00000 -3.14133 D123 -3.14132 0.00000 -0.00004 0.00000 -0.00004 -3.14136 D124 -0.00088 0.00000 0.00004 0.00001 0.00005 -0.00083 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.016316 0.000006 NO RMS Displacement 0.002460 0.000004 NO Predicted change in Energy=-4.419971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750681 -1.699334 2.569753 2 9 0 -3.565120 -1.121901 1.734808 3 9 0 -6.998646 -1.097135 -1.438541 4 8 0 -0.862688 0.283658 -1.253546 5 7 0 -2.130190 2.034560 0.727451 6 7 0 1.549333 -1.022275 0.233636 7 7 0 -1.826408 2.735042 -0.385325 8 7 0 -3.506928 3.734994 0.732982 9 7 0 8.648665 0.935560 -1.675667 10 6 0 -1.553517 -0.211067 -0.135449 11 6 0 -0.885296 -1.562877 0.263807 12 6 0 -1.430742 0.802109 1.025499 13 6 0 -3.028996 -0.454406 -0.474724 14 6 0 -0.803604 -2.514764 -0.930714 15 6 0 0.478560 -1.382789 0.873219 16 6 0 -3.962403 -0.893897 0.464415 17 6 0 -3.506149 -0.245071 -1.770112 18 6 0 2.650090 -0.967671 1.058170 19 6 0 -5.297404 -1.117159 0.172634 20 6 0 -4.837504 -0.455687 -2.114241 21 6 0 -3.133713 2.641126 1.377808 22 6 0 2.402399 -1.303320 2.366179 23 6 0 -5.712101 -0.888672 -1.130526 24 6 0 3.945583 -0.567160 0.491685 25 6 0 -2.681867 3.742883 -0.338732 26 6 0 5.121670 -0.580571 1.256204 27 6 0 4.016199 -0.158894 -0.848005 28 6 0 6.331561 -0.194980 0.704776 29 6 0 5.221202 0.228341 -1.411148 30 6 0 6.388150 0.213120 -0.635686 31 6 0 7.634269 0.611310 -1.209237 32 1 0 -1.527722 -2.009007 1.029256 33 1 0 -0.373098 1.032185 1.178031 34 1 0 -1.847510 0.402313 1.949892 35 1 0 -0.147949 -2.102309 -1.699006 36 1 0 -1.794643 -2.676862 -1.362263 37 1 0 -0.404459 -3.481224 -0.612336 38 1 0 -1.061365 1.237812 -1.315082 39 1 0 -2.799043 0.085594 -2.522493 40 1 0 -5.985237 -1.457003 0.937630 41 1 0 -5.195527 -0.290144 -3.124053 42 1 0 -3.547727 2.261702 2.301741 43 1 0 3.085186 -1.336211 3.203191 44 1 0 -2.701568 4.506135 -1.104637 45 1 0 5.099172 -0.899970 2.292803 46 1 0 3.107761 -0.149173 -1.439636 47 1 0 7.235253 -0.209927 1.304548 48 1 0 5.264986 0.543834 -2.448185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433587 0.000000 3 F 8.745349 4.675453 0.000000 4 O 4.599221 4.267200 6.292122 0.000000 5 N 5.063148 3.610684 6.180687 2.931991 0.000000 6 N 2.560018 5.331141 8.710323 3.120099 4.809053 7 N 5.919254 4.732239 6.522798 2.773418 1.349529 8 N 7.143730 4.959483 6.344846 4.780170 2.187901 9 N 9.345823 12.846829 15.780571 9.543008 11.098041 10 C 3.852582 2.893791 5.668562 1.404328 2.473862 11 C 2.830623 3.088650 6.363014 2.390096 3.834877 12 C 3.660675 2.959814 6.378101 2.405311 1.448101 13 C 5.010454 2.369601 4.135234 2.417477 2.906549 14 C 3.915865 4.083019 6.375430 2.817601 5.020527 15 C 1.747134 4.142674 7.831631 3.016475 4.301756 16 C 5.224398 1.350450 3.589056 3.734469 3.464398 17 C 6.250593 3.613416 3.610193 2.744864 3.650726 18 C 2.535344 6.253835 9.967368 4.387421 5.654542 19 C 6.531803 2.332642 2.343183 4.864462 4.502488 20 C 7.396910 4.108282 2.353415 4.133593 4.648236 21 C 5.945490 3.804463 6.069936 4.199910 1.340875 22 C 1.710685 6.003567 10.143868 5.126568 5.862699 23 C 7.491114 3.588044 1.339227 4.990621 4.982715 24 C 3.975875 7.633070 11.125772 5.185479 6.613589 25 C 7.061119 5.361514 6.577989 4.014043 2.087932 26 C 4.699212 8.716790 12.427009 6.546624 7.727094 27 C 4.971683 8.066888 11.070494 4.915674 6.713524 28 C 6.073503 9.993220 13.531523 7.471368 8.750577 29 C 6.288804 9.429721 12.291555 6.086182 7.866321 30 C 6.761167 10.318386 13.474704 7.277457 8.816910 31 C 8.185574 11.708874 14.734096 8.503388 10.055898 32 H 2.767697 2.331470 6.070630 3.302994 4.099328 33 H 3.265113 3.890899 7.434941 2.590861 2.072475 34 H 3.398786 2.306442 6.345394 3.353501 2.058762 35 H 4.380893 4.942604 6.928944 2.530242 5.189476 36 H 4.784870 3.891573 5.439026 3.105646 5.164978 37 H 3.825594 4.589691 7.060439 3.846487 5.932710 38 H 5.196372 4.597702 6.381107 0.976560 2.439085 39 H 6.458906 4.491049 4.495605 2.323559 3.848112 40 H 6.935066 2.569971 2.608196 5.837093 5.205437 41 H 8.352403 5.192165 2.596810 4.754108 5.443769 42 H 5.851320 3.430814 6.097568 4.874645 2.130585 43 H 2.446020 6.813856 11.103445 6.170267 6.685173 44 H 7.995437 6.362622 7.069159 4.607925 3.129169 45 H 4.430018 8.685077 12.661714 7.037140 7.957730 46 H 4.902451 7.453230 10.150769 3.998304 6.074627 47 H 6.772648 10.847344 14.522932 8.506710 9.647917 48 H 7.112697 9.911754 12.414058 6.248459 8.185082 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.960369 2.252702 0.000000 9 N 7.607830 10.706553 12.704207 0.000000 10 C 3.228306 2.969253 4.487916 10.381307 0.000000 11 C 2.494109 4.447377 5.929630 10.044907 1.559908 12 C 3.582774 2.425532 3.605264 10.435927 1.545768 13 C 4.667478 3.409807 4.386119 11.821254 1.533415 14 C 3.019859 5.376247 7.009659 10.089850 2.549870 15 C 1.298303 4.883989 6.488104 8.866915 2.553367 16 C 5.518059 4.295780 4.658993 12.921529 2.574651 17 C 5.493355 3.690560 4.701744 12.212384 2.546773 18 C 1.376410 5.986050 7.754333 6.861418 4.434804 19 C 6.847667 5.215226 5.202229 14.216988 3.864274 20 C 6.828268 4.715570 5.238217 13.564833 3.841879 21 C 6.054797 2.196931 1.323494 12.290530 3.594715 22 C 2.313968 6.462349 7.935496 7.769488 4.806291 23 C 7.389670 5.365188 5.451031 14.486429 4.329336 24 C 2.452699 6.707426 8.608524 5.392083 5.546188 25 C 6.398234 1.322772 1.352538 11.749444 4.116822 26 C 3.741970 7.871703 9.661811 4.830550 6.828716 27 C 2.828569 6.536435 8.617385 4.831418 5.615353 28 C 4.876074 8.736464 10.594403 3.509074 7.929734 29 C 4.213309 7.550143 9.647495 3.509649 6.907771 30 C 5.069129 8.596611 10.591951 2.591025 7.968704 31 C 6.463508 9.731058 11.732685 1.162624 9.286804 32 H 3.327900 4.959461 6.082646 10.933706 2.142380 33 H 2.967900 2.730552 4.162228 9.462829 2.159698 34 H 4.063684 3.300804 3.916797 11.117496 2.193471 35 H 2.789685 5.286109 7.160406 9.306429 2.827919 36 H 4.057921 5.499465 6.959444 11.054885 2.764662 37 H 3.252599 6.380864 7.969253 10.129053 3.498811 38 H 3.784477 1.921311 4.051082 9.721423 1.932096 39 H 5.266117 3.540209 4.941391 11.510412 2.708748 40 H 7.579864 6.051389 5.756798 15.056718 4.726944 41 H 7.569890 5.291818 5.824931 13.973612 4.711926 42 H 6.406371 3.226037 2.152501 12.896915 4.003918 43 H 3.357924 7.319584 8.676118 7.740575 5.824949 44 H 7.101018 2.102400 2.149444 11.912300 4.950691 45 H 4.105664 8.267366 9.898530 5.631770 7.115424 46 H 2.447620 5.811737 7.972524 5.651015 4.840686 47 H 5.842641 9.676891 11.457904 3.491641 8.905957 48 H 4.842617 7.703548 9.861532 3.492781 7.239517 11 12 13 14 15 11 C 0.000000 12 C 2.543785 0.000000 13 C 2.523804 2.526641 0.000000 14 C 1.529589 3.901502 3.066818 0.000000 15 C 1.504633 2.905582 3.870633 2.485857 0.000000 16 C 3.155371 3.098476 1.395129 3.814657 4.486456 17 C 3.569637 3.635841 1.396254 3.627650 4.915233 18 C 3.672089 4.448188 5.904678 4.275179 2.218574 19 C 4.435502 4.400232 2.450304 4.833727 5.824358 20 C 4.743515 4.800630 2.441049 4.681120 6.168062 21 C 4.895919 2.531051 3.609039 6.110801 5.430933 22 C 3.911046 4.574191 6.188008 4.755581 2.436473 23 C 5.069197 5.083032 2.796018 5.174693 6.525599 24 C 4.937689 5.573574 7.042118 5.326458 3.582048 25 C 5.633987 3.474852 4.213814 6.560218 6.142446 26 C 6.167124 6.700682 8.333391 6.605496 4.727441 27 C 5.218423 5.839752 7.061263 5.365394 4.120123 28 C 7.358575 7.832650 9.438144 7.678984 5.974687 29 C 6.580520 7.107378 8.331194 6.637298 5.505154 30 C 7.540973 8.015081 9.442147 7.697383 6.304520 31 C 8.915152 9.338356 10.741531 9.002645 7.714741 32 H 1.094375 2.812791 2.632977 2.149795 2.107526 33 H 2.798660 1.093075 3.463430 4.148854 2.578824 34 H 2.762374 1.089970 2.829954 4.230481 3.123527 35 H 2.165018 4.183793 3.537638 1.090997 2.743458 36 H 2.170709 4.235217 2.692706 1.093009 3.440851 37 H 2.163073 4.699223 4.008586 1.093035 2.718460 38 H 3.219898 2.409273 2.727888 3.781006 3.745342 39 H 3.760764 3.869610 2.130219 3.643816 4.942640 40 H 5.145351 5.084754 3.426267 5.608822 6.464544 41 H 5.628102 5.708362 3.426336 5.389681 7.026189 42 H 5.086169 2.870685 3.918556 6.386987 5.615512 43 H 4.945309 5.450538 7.189427 5.796623 3.496489 44 H 6.481079 4.457835 5.011084 7.274994 6.978866 45 H 6.353749 6.866069 8.597956 6.916746 4.857817 46 H 4.565608 5.251651 6.219647 4.599326 3.712655 47 H 8.298008 8.729351 10.420192 8.656321 6.871284 48 H 7.044082 7.547580 8.583774 6.963154 6.136243 16 17 18 19 20 16 C 0.000000 17 C 2.371130 0.000000 18 C 6.639507 6.813267 0.000000 19 C 1.384634 2.782696 7.998074 0.000000 20 C 2.758134 1.391148 8.148030 2.424634 0.000000 21 C 3.743982 4.286985 6.824805 4.500968 4.968658 22 C 6.655451 7.289701 1.372916 8.008325 8.556217 23 C 2.367553 2.385271 8.644239 1.386508 1.385674 24 C 7.914780 7.794086 1.469564 9.264832 9.162200 25 C 4.876941 4.316488 7.250547 5.542792 5.042539 26 C 9.123897 9.149340 2.509537 10.489002 10.514783 27 C 8.119160 7.579144 2.480701 9.418236 8.948715 28 C 10.320463 10.144364 3.778249 11.677604 11.522276 29 C 9.440114 8.747550 3.760132 10.721931 10.106424 30 C 10.467552 9.969654 4.270423 11.788774 11.342343 31 C 11.813110 11.187354 5.698803 13.119655 12.550006 32 H 2.736821 3.855140 4.305732 3.967329 4.821726 33 H 4.135475 4.487643 3.626769 5.466196 5.743148 34 H 2.891293 4.124151 4.785439 4.167639 5.117950 35 H 4.548704 3.838216 4.088819 5.566907 4.987556 36 H 3.348866 3.001533 5.341861 4.130123 3.841627 37 H 4.529086 4.629645 4.294043 5.490528 5.573283 38 H 4.015821 2.895335 4.926599 5.069834 4.214952 39 H 3.351780 1.084165 6.604813 3.866799 2.148250 40 H 2.152412 3.866073 8.650020 1.083432 3.410841 41 H 3.842163 2.165453 8.916487 3.400364 1.084114 42 H 3.674986 4.781802 7.098468 4.360180 5.343092 43 H 7.573971 8.328867 2.219515 8.916282 9.582246 44 H 5.762984 4.864583 7.954906 6.323862 5.495563 45 H 9.244197 9.538748 2.743520 10.612779 10.879198 46 H 7.359840 6.622856 2.668040 8.612968 7.979742 47 H 11.249940 11.172846 4.653880 12.616331 12.549900 48 H 9.782383 8.832608 4.627835 11.008709 10.157306 21 22 23 24 25 21 C 0.000000 22 C 6.869067 0.000000 23 C 5.039772 8.845563 0.000000 24 C 7.822708 2.537140 9.798255 0.000000 25 C 2.089149 7.657054 5.591115 7.949161 0.000000 26 C 8.862589 3.024706 11.097838 1.402800 9.062631 27 C 7.994723 3.774260 9.759724 1.402297 7.768353 28 C 9.903933 4.407606 12.202432 2.424214 9.891287 29 C 9.132602 4.955788 10.993797 2.425036 8.715537 30 C 10.030715 5.215074 12.160382 2.801059 9.737177 31 C 11.258881 6.619809 13.430627 4.229460 10.816062 32 H 4.931981 4.210844 4.840334 5.685506 6.023926 33 H 3.201500 3.817022 6.125691 4.656177 3.870255 34 H 2.644595 4.598283 5.107904 6.051956 4.134412 35 H 6.393884 4.865016 5.723275 4.890073 6.514397 36 H 6.130424 5.779537 4.312517 6.390474 6.561091 37 H 6.992330 4.636083 5.929664 5.351028 7.579523 38 H 3.676354 5.657446 5.117162 5.620664 3.139215 39 H 4.674944 7.272083 3.372340 7.416289 4.261256 40 H 5.011946 8.509806 2.162145 9.980575 6.291277 41 H 5.754144 9.428555 2.144582 9.834135 5.508340 42 H 1.081214 6.936680 5.137103 8.211484 3.148922 43 H 7.604337 1.080680 9.817008 2.946861 8.461757 44 H 3.134891 8.476250 6.178020 8.513001 1.081458 45 H 9.008717 2.727757 11.340323 2.164614 9.435339 46 H 7.394577 4.039037 8.856206 2.146313 7.062569 47 H 10.754039 5.067450 13.191826 3.407387 10.801591 48 H 9.464408 5.897837 11.148307 3.408514 8.822482 26 27 28 29 30 26 C 0.000000 27 C 2.414037 0.000000 28 C 1.384409 2.788070 0.000000 29 C 2.789088 1.385321 2.426774 0.000000 30 C 2.411050 2.410317 1.402350 1.401193 0.000000 31 C 3.716467 3.716738 2.451652 2.451597 1.428401 32 H 6.804877 6.138573 8.072441 7.517265 8.388737 33 H 5.727091 4.978897 6.832449 6.216607 7.048043 34 H 7.072252 6.521216 8.294834 7.829019 8.634066 35 H 6.230396 4.673456 7.169387 5.860253 7.015158 36 H 7.686754 6.353778 8.744574 7.593725 8.708502 37 H 6.514854 5.534946 7.609740 6.785796 7.732286 38 H 6.938873 5.286833 7.796671 6.363875 7.550288 39 H 8.801137 7.022193 9.688236 8.098135 9.379809 40 H 11.145986 10.242182 12.383474 11.573306 12.584329 41 H 11.212295 9.489653 12.146718 10.569348 11.858618 42 H 9.183143 8.543603 10.304655 9.737259 10.561573 43 H 2.917023 4.320307 4.252463 5.320011 5.295940 44 H 9.625550 8.182710 10.342721 9.009093 10.063442 45 H 1.084924 3.403924 2.130170 3.873917 3.387696 46 H 3.392563 1.084150 3.872142 2.147082 3.396843 47 H 2.146380 3.872777 1.084716 3.409324 2.158949 48 H 3.873929 2.147993 3.409486 1.084850 2.157782 31 32 33 34 35 31 C 0.000000 32 H 9.788718 0.000000 33 H 8.366248 3.256400 0.000000 34 H 9.996395 2.600827 1.779438 0.000000 35 H 8.256302 3.058740 4.260644 4.740896 0.000000 36 H 9.986985 2.497326 4.714967 4.522663 1.776262 37 H 9.040258 2.474665 4.855642 4.871270 1.774276 38 H 8.718817 4.031779 2.594534 3.460655 3.483983 39 H 10.528771 4.314919 4.524944 4.583443 3.534593 40 H 13.941947 4.492499 6.144099 4.647850 6.437562 41 H 13.003185 5.801488 6.596386 6.118303 5.549122 42 H 11.835869 4.892708 3.585067 2.543985 6.827083 43 H 6.629972 5.143692 4.655137 5.378170 5.922128 44 H 11.045820 6.955465 4.764523 5.186609 7.109556 45 H 4.579844 6.836829 5.909456 7.076010 6.701674 46 H 4.595726 5.571545 4.512667 6.028909 3.805478 47 H 2.674464 8.949984 7.710114 9.126220 8.192321 48 H 2.674519 8.046768 6.721303 8.363654 6.071508 36 37 38 39 40 36 H 0.000000 37 H 1.772569 0.000000 38 H 3.983038 4.816085 0.000000 39 H 3.160081 4.701587 2.409351 0.000000 40 H 4.933421 6.135548 6.048243 4.950140 0.000000 41 H 4.512908 6.280609 4.764276 2.499238 4.299124 42 H 6.394344 7.166113 4.506856 5.345017 4.650915 43 H 6.815676 5.597941 6.650885 8.332414 9.349862 44 H 7.244607 8.325682 3.662853 4.643383 7.107204 45 H 8.002595 6.737407 7.452460 9.302699 11.180827 46 H 5.516227 4.911484 4.395549 6.009828 9.489174 47 H 9.733276 8.528835 8.819993 10.743401 13.284246 48 H 7.835207 7.191247 6.464383 8.077380 11.917827 41 42 43 44 45 41 H 0.000000 42 H 6.218231 0.000000 43 H 10.473704 7.599548 0.000000 44 H 5.770803 4.166159 9.283152 0.000000 45 H 11.648821 9.206797 2.252832 10.080680 0.000000 46 H 8.473590 8.006606 4.792224 7.452008 4.296570 47 H 13.196334 11.107476 4.700683 11.259922 2.452683 48 H 10.515448 10.157597 6.342252 8.998385 4.958733 46 47 48 46 H 0.000000 47 H 4.956857 0.000000 48 H 2.480131 4.305010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757919 0.0624665 0.0596451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8330241153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000023 -0.000120 0.000032 Rot= 1.000000 -0.000090 -0.000008 0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2304 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3528 229. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75043643 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001340 -0.000008277 0.000002048 2 9 -0.000001832 -0.000002738 -0.000001143 3 9 0.000018381 0.000003300 0.000006836 4 8 0.000016849 0.000002748 0.000005099 5 7 0.000027933 -0.000013733 -0.000008377 6 7 0.000007501 0.000003639 -0.000016109 7 7 0.000022159 0.000004674 0.000009079 8 7 -0.000006545 0.000007438 0.000015366 9 7 0.000012104 0.000008017 -0.000014710 10 6 -0.000010544 0.000010910 -0.000006873 11 6 -0.000002943 -0.000019477 -0.000001692 12 6 -0.000009331 0.000004828 0.000019416 13 6 0.000002216 0.000003325 -0.000003482 14 6 0.000003698 -0.000005632 -0.000009889 15 6 -0.000006440 0.000002586 0.000011121 16 6 -0.000023495 -0.000005287 0.000000479 17 6 -0.000004516 -0.000001112 -0.000002660 18 6 -0.000013585 -0.000012553 -0.000004132 19 6 0.000032633 -0.000000835 0.000026321 20 6 0.000003915 0.000004377 0.000004612 21 6 -0.000017839 0.000007892 0.000002326 22 6 0.000006238 0.000004897 -0.000000237 23 6 -0.000029355 0.000002261 -0.000025745 24 6 0.000006554 0.000002357 0.000005118 25 6 -0.000021175 -0.000012957 0.000010517 26 6 0.000004420 -0.000005328 0.000010481 27 6 0.000001916 0.000007439 -0.000025013 28 6 0.000011272 -0.000003842 0.000013700 29 6 -0.000009595 0.000001595 -0.000005163 30 6 0.000001054 0.000006211 -0.000019577 31 6 -0.000021623 -0.000009354 0.000027588 32 1 0.000000707 0.000006529 -0.000005688 33 1 0.000000047 -0.000006221 -0.000004073 34 1 0.000004798 0.000004008 -0.000002979 35 1 0.000001667 0.000002820 -0.000004021 36 1 0.000004943 0.000004254 0.000000630 37 1 -0.000003243 0.000004442 -0.000001725 38 1 -0.000012681 -0.000003875 -0.000000224 39 1 0.000000346 0.000003489 0.000001025 40 1 -0.000006506 -0.000001970 -0.000003162 41 1 -0.000003266 0.000003322 -0.000001725 42 1 0.000006672 -0.000000821 0.000002198 43 1 0.000000602 -0.000006346 -0.000002455 44 1 0.000003348 -0.000001463 0.000006047 45 1 0.000000322 0.000001258 -0.000007831 46 1 0.000002685 0.000001503 0.000002722 47 1 0.000000030 -0.000001500 -0.000002143 48 1 -0.000001833 0.000003202 -0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032633 RMS 0.000010007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019699 RMS 0.000005321 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.36D-08 DEPred=-4.42D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.34D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00025 0.00241 0.00363 0.00487 0.00661 Eigenvalues --- 0.00810 0.00994 0.01304 0.01391 0.01522 Eigenvalues --- 0.01749 0.01800 0.01912 0.01999 0.02061 Eigenvalues --- 0.02073 0.02135 0.02141 0.02176 0.02180 Eigenvalues --- 0.02182 0.02186 0.02205 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02271 0.02278 0.02286 Eigenvalues --- 0.02411 0.02473 0.02520 0.02909 0.03221 Eigenvalues --- 0.03919 0.04734 0.04944 0.04963 0.05475 Eigenvalues --- 0.05624 0.05697 0.05883 0.05938 0.06319 Eigenvalues --- 0.06833 0.08087 0.08936 0.09412 0.12765 Eigenvalues --- 0.14758 0.15769 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16062 0.16119 0.16250 0.16507 0.17156 Eigenvalues --- 0.17888 0.18947 0.21132 0.21997 0.22239 Eigenvalues --- 0.22641 0.23010 0.23489 0.23987 0.24075 Eigenvalues --- 0.24368 0.24760 0.24944 0.24981 0.25013 Eigenvalues --- 0.25159 0.25355 0.25681 0.26106 0.26326 Eigenvalues --- 0.27733 0.28176 0.29043 0.29595 0.30580 Eigenvalues --- 0.32033 0.33175 0.33743 0.34439 0.34478 Eigenvalues --- 0.34513 0.34635 0.34791 0.35056 0.35204 Eigenvalues --- 0.35403 0.35408 0.35481 0.35484 0.35550 Eigenvalues --- 0.35625 0.35656 0.35833 0.35924 0.36034 Eigenvalues --- 0.37333 0.41522 0.41740 0.42410 0.42910 Eigenvalues --- 0.43215 0.43613 0.45275 0.45564 0.46426 Eigenvalues --- 0.46781 0.46944 0.47482 0.47637 0.47796 Eigenvalues --- 0.48555 0.48694 0.49017 0.51237 0.52597 Eigenvalues --- 0.53660 0.54133 0.56794 0.58725 0.61989 Eigenvalues --- 0.63548 0.68704 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.06961357D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93010 -0.40504 -0.52506 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00344530 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30160 0.00000 -0.00017 0.00007 -0.00010 3.30151 R2 3.23273 0.00000 0.00002 -0.00001 0.00000 3.23273 R3 2.55198 -0.00000 -0.00004 0.00001 -0.00002 2.55196 R4 2.53077 -0.00002 0.00005 -0.00004 0.00001 2.53078 R5 2.65380 -0.00000 0.00006 -0.00003 0.00003 2.65383 R6 1.84543 -0.00000 0.00003 -0.00001 0.00002 1.84545 R7 2.55024 -0.00001 0.00004 -0.00002 0.00002 2.55026 R8 2.73651 -0.00001 0.00002 -0.00002 0.00001 2.73652 R9 2.53389 0.00002 -0.00004 0.00003 -0.00001 2.53388 R10 2.45344 0.00001 0.00002 -0.00000 0.00001 2.45345 R11 2.60104 -0.00000 -0.00003 0.00002 -0.00001 2.60103 R12 2.49968 0.00001 0.00001 0.00000 0.00001 2.49969 R13 2.50104 -0.00001 0.00000 -0.00000 0.00000 2.50104 R14 2.55593 0.00000 -0.00005 0.00002 -0.00003 2.55590 R15 2.19704 0.00002 -0.00002 0.00001 -0.00000 2.19704 R16 2.94780 0.00001 -0.00007 0.00005 -0.00002 2.94778 R17 2.92108 0.00001 -0.00000 0.00002 0.00002 2.92110 R18 2.89773 0.00001 0.00004 -0.00000 0.00004 2.89777 R19 2.89050 0.00000 0.00002 -0.00001 0.00002 2.89052 R20 2.84334 0.00000 0.00002 -0.00000 0.00001 2.84336 R21 2.06807 -0.00001 0.00000 -0.00001 -0.00001 2.06806 R22 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R23 2.05974 -0.00001 0.00002 -0.00002 0.00000 2.05974 R24 2.63641 0.00001 0.00005 -0.00001 0.00005 2.63646 R25 2.63854 0.00001 -0.00006 0.00003 -0.00003 2.63851 R26 2.06169 0.00000 -0.00001 0.00001 -0.00000 2.06168 R27 2.06549 -0.00001 0.00001 -0.00001 -0.00000 2.06548 R28 2.06554 -0.00000 -0.00000 -0.00001 -0.00001 2.06553 R29 2.61658 -0.00002 -0.00000 -0.00002 -0.00002 2.61656 R30 2.62889 -0.00000 0.00004 -0.00002 0.00002 2.62891 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59444 0.00000 0.00003 -0.00001 0.00002 2.59446 R33 2.77707 0.00001 0.00004 0.00001 0.00005 2.77712 R34 2.62012 0.00002 0.00000 0.00002 0.00002 2.62014 R35 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 R36 2.61854 -0.00000 -0.00004 0.00002 -0.00003 2.61852 R37 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04868 R38 2.04320 -0.00000 0.00001 -0.00001 -0.00000 2.04320 R39 2.04219 -0.00000 -0.00002 0.00000 -0.00002 2.04217 R40 2.65091 0.00001 0.00002 0.00001 0.00003 2.65094 R41 2.64996 0.00002 0.00000 0.00002 0.00002 2.64998 R42 2.04366 -0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61615 -0.00000 -0.00003 0.00001 -0.00003 2.61613 R44 2.05021 -0.00001 0.00002 -0.00002 0.00000 2.05021 R45 2.61788 -0.00001 0.00001 -0.00001 -0.00001 2.61787 R46 2.04875 -0.00000 -0.00001 -0.00001 -0.00002 2.04873 R47 2.65006 0.00001 0.00001 0.00001 0.00002 2.65008 R48 2.04982 -0.00000 0.00001 -0.00000 0.00000 2.04982 R49 2.64787 0.00001 -0.00003 0.00001 -0.00001 2.64786 R50 2.05007 0.00000 0.00001 -0.00000 0.00001 2.05008 R51 2.69929 -0.00002 0.00001 -0.00002 -0.00001 2.69927 A1 1.56368 -0.00000 0.00003 -0.00002 0.00001 1.56369 A2 1.86951 -0.00001 -0.00002 -0.00004 -0.00006 1.86946 A3 2.09757 0.00001 -0.00004 0.00006 0.00002 2.09758 A4 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91091 A5 2.27400 -0.00001 0.00003 -0.00004 -0.00001 2.27399 A6 1.95571 -0.00001 0.00001 -0.00001 0.00001 1.95572 A7 1.79349 -0.00001 -0.00001 0.00000 -0.00001 1.79348 A8 1.79144 -0.00001 0.00003 -0.00003 0.00001 1.79145 A9 1.87375 0.00000 -0.00003 -0.00000 -0.00003 1.87372 A10 1.90497 -0.00000 -0.00002 0.00000 -0.00001 1.90496 A11 1.93167 -0.00000 -0.00001 0.00001 0.00000 1.93167 A12 1.91958 -0.00001 0.00008 -0.00005 0.00002 1.91961 A13 1.90847 0.00000 0.00005 -0.00002 0.00003 1.90850 A14 1.92475 0.00001 -0.00007 0.00006 -0.00001 1.92475 A15 1.94152 0.00001 -0.00005 0.00005 -0.00001 1.94152 A16 1.96951 -0.00000 0.00007 -0.00004 0.00003 1.96955 A17 1.85546 -0.00001 0.00006 -0.00005 0.00001 1.85547 A18 1.92024 -0.00001 0.00008 -0.00005 0.00003 1.92027 A19 1.90063 0.00000 -0.00005 0.00005 -0.00000 1.90062 A20 1.87298 0.00000 -0.00012 0.00005 -0.00007 1.87291 A21 1.94432 0.00000 0.00003 0.00001 0.00004 1.94436 A22 1.89329 0.00000 -0.00001 0.00002 0.00001 1.89330 A23 1.87763 -0.00000 -0.00003 -0.00000 -0.00003 1.87760 A24 1.89612 -0.00001 0.00004 -0.00004 -0.00001 1.89612 A25 1.94569 0.00000 -0.00004 0.00002 -0.00002 1.94567 A26 1.90586 0.00000 -0.00000 0.00000 0.00000 1.90586 A27 2.14697 0.00001 -0.00008 0.00004 -0.00004 2.14693 A28 2.10634 -0.00001 0.00004 -0.00002 0.00002 2.10636 A29 2.02987 -0.00000 0.00004 -0.00002 0.00002 2.02989 A30 1.92493 0.00000 -0.00002 0.00001 -0.00000 1.92493 A31 1.93072 -0.00000 -0.00004 0.00001 -0.00004 1.93068 A32 1.92014 -0.00000 0.00003 -0.00003 0.00000 1.92014 A33 1.89962 0.00000 -0.00001 0.00001 -0.00000 1.89962 A34 1.89646 0.00000 0.00003 -0.00000 0.00003 1.89649 A35 1.89123 0.00000 0.00001 -0.00000 0.00001 1.89124 A36 1.98255 0.00000 0.00001 -0.00000 0.00001 1.98256 A37 2.10923 0.00001 -0.00009 0.00004 -0.00005 2.10917 A38 2.19111 -0.00001 0.00008 -0.00004 0.00004 2.19115 A39 2.08244 0.00000 0.00002 -0.00000 0.00001 2.08245 A40 2.04278 -0.00000 0.00003 -0.00001 0.00002 2.04279 A41 2.15796 0.00000 -0.00005 0.00002 -0.00003 2.15794 A42 2.13395 0.00000 -0.00001 0.00001 -0.00000 2.13394 A43 2.05633 -0.00000 -0.00002 0.00001 -0.00002 2.05631 A44 2.09288 -0.00000 0.00003 -0.00002 0.00002 2.09290 A45 2.00066 0.00000 -0.00003 0.00000 -0.00002 2.00063 A46 2.07704 0.00000 -0.00002 0.00001 -0.00001 2.07703 A47 2.20548 -0.00001 0.00004 -0.00001 0.00003 2.20552 A48 2.04864 0.00000 -0.00000 0.00001 0.00000 2.04864 A49 2.11051 0.00001 -0.00002 0.00003 0.00001 2.11052 A50 2.12404 -0.00001 0.00002 -0.00004 -0.00002 2.12402 A51 2.06660 -0.00000 -0.00002 0.00001 -0.00001 2.06659 A52 2.12157 0.00000 -0.00000 0.00001 0.00000 2.12158 A53 2.09501 -0.00000 0.00002 -0.00001 0.00001 2.09502 A54 1.92689 0.00001 -0.00001 0.00002 0.00000 1.92689 A55 2.14397 -0.00001 0.00010 -0.00006 0.00004 2.14401 A56 2.21230 -0.00000 -0.00009 0.00004 -0.00005 2.21225 A57 1.92215 0.00000 -0.00003 0.00002 -0.00000 1.92214 A58 2.10693 -0.00000 -0.00003 -0.00002 -0.00006 2.10687 A59 2.25410 0.00000 0.00006 0.00000 0.00007 2.25417 A60 2.06900 -0.00000 -0.00004 0.00001 -0.00003 2.06897 A61 2.08484 0.00000 -0.00000 0.00001 0.00001 2.08485 A62 2.12935 -0.00000 0.00004 -0.00002 0.00002 2.12936 A63 2.12514 -0.00001 0.00008 -0.00002 0.00006 2.12521 A64 2.08519 0.00000 -0.00002 -0.00000 -0.00002 2.08517 A65 2.07285 0.00001 -0.00006 0.00002 -0.00004 2.07281 A66 2.00201 0.00001 -0.00001 0.00001 0.00000 2.00201 A67 2.12300 -0.00001 0.00000 -0.00002 -0.00002 2.12298 A68 2.15817 -0.00000 0.00001 0.00001 0.00002 2.15818 A69 2.10942 -0.00000 0.00002 -0.00001 0.00001 2.10943 A70 2.10151 0.00000 0.00011 0.00000 0.00011 2.10161 A71 2.07224 0.00000 -0.00012 0.00001 -0.00012 2.07212 A72 2.11010 -0.00000 0.00002 -0.00000 0.00002 2.11013 A73 2.07346 -0.00000 0.00000 -0.00001 -0.00001 2.07345 A74 2.09962 0.00000 -0.00002 0.00001 -0.00001 2.09961 A75 2.09100 -0.00001 0.00004 -0.00002 0.00002 2.09102 A76 2.09904 0.00000 -0.00003 0.00001 -0.00002 2.09902 A77 2.09315 0.00000 -0.00002 0.00001 -0.00001 2.09314 A78 2.09026 -0.00000 0.00003 -0.00002 0.00001 2.09027 A79 2.10017 0.00000 -0.00004 0.00001 -0.00003 2.10014 A80 2.09276 0.00000 0.00001 0.00001 0.00002 2.09278 A81 2.09273 0.00001 -0.00006 0.00003 -0.00003 2.09271 A82 2.09456 -0.00001 0.00004 -0.00003 0.00001 2.09457 A83 2.09589 0.00000 0.00002 -0.00000 0.00002 2.09591 A84 3.14126 0.00002 -0.00007 0.00013 0.00006 3.14132 A85 3.14135 0.00000 -0.00003 0.00006 0.00003 3.14138 D1 0.00661 0.00000 -0.00004 0.00015 0.00011 0.00673 D2 3.12333 0.00000 0.00006 0.00005 0.00010 3.12343 D3 -0.00419 -0.00000 0.00013 -0.00015 -0.00002 -0.00421 D4 3.13471 0.00000 0.00068 -0.00003 0.00065 3.13536 D5 -2.80896 -0.00000 0.00003 -0.00039 -0.00036 -2.80933 D6 -0.72888 -0.00001 0.00009 -0.00045 -0.00036 -0.72924 D7 1.39252 -0.00000 -0.00000 -0.00037 -0.00038 1.39214 D8 3.10549 -0.00001 -0.00011 -0.00011 -0.00022 3.10527 D9 0.00025 -0.00001 0.00012 -0.00038 -0.00026 -0.00001 D10 -0.98547 0.00000 -0.00002 0.00012 0.00010 -0.98537 D11 1.10076 -0.00000 0.00004 0.00008 0.00012 1.10088 D12 -3.12283 -0.00000 0.00002 0.00009 0.00011 -3.12272 D13 2.11119 0.00000 -0.00031 0.00045 0.00015 2.11134 D14 -2.08576 -0.00000 -0.00025 0.00041 0.00017 -2.08559 D15 -0.02616 -0.00000 -0.00027 0.00042 0.00016 -0.02600 D16 -0.00538 0.00000 -0.00009 0.00026 0.00018 -0.00520 D17 -3.13970 0.00000 0.00005 0.00011 0.00016 -3.13955 D18 -3.10577 0.00000 0.00018 -0.00004 0.00013 -3.10564 D19 0.04308 0.00000 0.00031 -0.00020 0.00011 0.04320 D20 -0.00704 -0.00000 -0.00006 -0.00010 -0.00017 -0.00721 D21 -3.12239 -0.00000 -0.00016 0.00000 -0.00016 -3.12254 D22 0.00376 -0.00000 0.00017 -0.00001 0.00015 0.00391 D23 -3.13522 0.00000 -0.00022 0.00004 -0.00017 -3.13539 D24 0.00500 0.00001 -0.00012 0.00039 0.00027 0.00527 D25 -3.14133 0.00000 -0.00002 0.00007 0.00004 -3.14129 D26 0.00781 0.00000 0.00001 -0.00002 -0.00001 0.00780 D27 -3.14140 0.00000 -0.00013 0.00014 0.00001 -3.14139 D28 -0.00811 -0.00001 0.00007 -0.00024 -0.00017 -0.00828 D29 3.13833 0.00000 -0.00003 0.00009 0.00006 3.13839 D30 -0.92289 0.00000 0.00014 0.00016 0.00030 -0.92259 D31 1.24512 -0.00000 0.00026 0.00010 0.00036 1.24548 D32 -2.98956 -0.00000 0.00020 0.00011 0.00030 -2.98925 D33 -2.99358 0.00001 0.00013 0.00019 0.00032 -2.99326 D34 -0.82556 0.00000 0.00026 0.00012 0.00038 -0.82518 D35 1.22294 0.00000 0.00019 0.00013 0.00032 1.22327 D36 1.17362 0.00000 0.00014 0.00016 0.00030 1.17392 D37 -2.94155 -0.00000 0.00026 0.00010 0.00036 -2.94119 D38 -0.89305 -0.00000 0.00019 0.00011 0.00030 -0.89275 D39 1.16677 0.00000 -0.00001 0.00005 0.00004 1.16681 D40 -0.91778 0.00000 -0.00004 0.00005 0.00001 -0.91778 D41 -3.01874 0.00000 -0.00004 0.00006 0.00002 -3.01872 D42 -3.06503 -0.00000 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0.00026 -3.11752 D61 1.06291 -0.00000 0.00028 0.00001 0.00029 1.06320 D62 -1.02602 0.00000 0.00027 0.00003 0.00030 -1.02572 D63 1.92334 -0.00000 0.00039 -0.00025 0.00015 1.92349 D64 -1.24627 -0.00000 0.00050 -0.00036 0.00013 -1.24613 D65 -2.18019 0.00000 0.00044 -0.00026 0.00018 -2.18000 D66 0.93339 -0.00000 0.00054 -0.00037 0.00017 0.93356 D67 -0.11481 0.00000 0.00035 -0.00019 0.00016 -0.11465 D68 2.99877 0.00000 0.00046 -0.00031 0.00015 2.99892 D69 -0.00138 0.00000 -0.00014 0.00005 -0.00009 -0.00147 D70 3.14104 0.00000 -0.00017 0.00008 -0.00008 3.14096 D71 3.13610 -0.00000 0.00001 -0.00003 -0.00002 3.13607 D72 -0.00466 0.00000 -0.00002 0.00000 -0.00002 -0.00468 D73 3.14137 -0.00000 0.00014 -0.00006 0.00007 3.14144 D74 0.00815 -0.00000 0.00014 -0.00007 0.00007 0.00822 D75 0.00378 0.00000 -0.00001 0.00002 0.00001 0.00379 D76 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12943 D77 -3.13866 0.00000 -0.00001 0.00002 0.00001 -3.13864 D78 0.00296 0.00000 -0.00003 0.00003 -0.00000 0.00296 D79 0.00212 -0.00000 0.00002 -0.00001 0.00001 0.00213 D80 -3.13945 -0.00000 -0.00000 -0.00001 -0.00001 -3.13945 D81 -0.00050 -0.00000 0.00003 -0.00002 0.00001 -0.00049 D82 -3.14085 0.00000 -0.00001 0.00001 -0.00000 -3.14085 D83 3.13255 -0.00000 0.00002 -0.00002 0.00001 3.13256 D84 -0.00780 0.00000 -0.00002 0.00001 -0.00000 -0.00780 D85 0.00127 0.00000 -0.00019 0.00013 -0.00006 0.00121 D86 -3.13734 -0.00000 -0.00081 -0.00000 -0.00081 -3.13815 D87 3.14003 0.00000 0.00022 0.00006 0.00029 3.14032 D88 0.00142 -0.00000 -0.00039 -0.00007 -0.00046 0.00096 D89 -3.06356 -0.00000 -0.00599 -0.00005 -0.00604 -3.06960 D90 0.07848 -0.00000 -0.00594 -0.00007 -0.00602 0.07246 D91 0.08098 -0.00000 -0.00642 0.00002 -0.00640 0.07457 D92 -3.06017 -0.00000 -0.00637 -0.00001 -0.00638 -3.06655 D93 -3.14151 -0.00000 0.00002 -0.00002 0.00000 -3.14150 D94 0.00151 0.00000 0.00001 0.00000 0.00001 0.00153 D95 0.00006 -0.00000 0.00003 -0.00002 0.00002 0.00008 D96 -3.14011 0.00000 0.00003 -0.00000 0.00003 -3.14008 D97 3.14075 0.00000 -0.00004 0.00003 -0.00001 3.14074 D98 -0.00228 0.00000 -0.00004 0.00002 -0.00002 -0.00230 D99 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D100 3.13809 -0.00000 0.00000 -0.00002 -0.00001 3.13807 D101 -3.13766 -0.00000 -0.00030 -0.00003 -0.00033 -3.13799 D102 0.00984 -0.00000 -0.00073 -0.00005 -0.00078 0.00906 D103 0.00349 -0.00000 -0.00035 -0.00000 -0.00035 0.00314 D104 -3.13220 -0.00000 -0.00078 -0.00002 -0.00080 -3.13300 D105 3.13841 0.00000 0.00024 0.00003 0.00026 3.13867 D106 -0.00139 0.00000 0.00018 0.00002 0.00020 -0.00119 D107 -0.00275 0.00000 0.00028 0.00000 0.00028 -0.00247 D108 3.14063 0.00000 0.00023 -0.00000 0.00022 3.14086 D109 -0.00185 0.00000 0.00018 0.00000 0.00018 -0.00166 D110 -3.14062 -0.00000 -0.00005 -0.00000 -0.00005 -3.14067 D111 3.13394 0.00000 0.00061 0.00002 0.00063 3.13457 D112 -0.00483 0.00000 0.00037 0.00002 0.00040 -0.00444 D113 0.00037 -0.00000 -0.00005 0.00000 -0.00005 0.00033 D114 -3.14012 -0.00000 -0.00011 -0.00000 -0.00012 -3.14024 D115 3.14015 0.00000 0.00001 0.00001 0.00001 3.14016 D116 -0.00035 0.00000 -0.00006 0.00000 -0.00005 -0.00040 D117 -0.00059 0.00000 0.00006 0.00000 0.00006 -0.00053 D118 -3.14113 0.00000 -0.00007 0.00001 -0.00006 -3.14119 D119 3.13820 0.00000 0.00029 0.00000 0.00029 3.13849 D120 -0.00234 0.00000 0.00016 0.00001 0.00017 -0.00217 D121 0.00132 -0.00000 -0.00012 -0.00000 -0.00013 0.00119 D122 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D123 -3.14136 0.00000 -0.00006 0.00000 -0.00006 -3.14142 D124 -0.00083 0.00000 0.00006 -0.00000 0.00006 -0.00076 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.022734 0.000006 NO RMS Displacement 0.003446 0.000004 NO Predicted change in Energy=-4.956540D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750504 -1.701318 2.568449 2 9 0 -3.564720 -1.122636 1.734517 3 9 0 -6.999136 -1.095808 -1.437834 4 8 0 -0.862931 0.284198 -1.253836 5 7 0 -2.129880 2.034218 0.728403 6 7 0 1.549348 -1.022283 0.233004 7 7 0 -1.826463 2.735227 -0.384154 8 7 0 -3.506587 3.734672 0.735189 9 7 0 8.649022 0.935225 -1.675208 10 6 0 -1.553539 -0.211042 -0.135808 11 6 0 -0.885286 -1.563080 0.262576 12 6 0 -1.430416 0.801568 1.025611 13 6 0 -3.029137 -0.454099 -0.474853 14 6 0 -0.803558 -2.514190 -0.932575 15 6 0 0.478536 -1.383389 0.872202 16 6 0 -3.962336 -0.893939 0.464366 17 6 0 -3.506612 -0.244074 -1.769993 18 6 0 2.649989 -0.968093 1.057708 19 6 0 -5.297437 -1.116865 0.172839 20 6 0 -4.838104 -0.454344 -2.113858 21 6 0 -3.133084 2.640566 1.379445 22 6 0 2.402186 -1.304865 2.365419 23 6 0 -5.712465 -0.887672 -1.130105 24 6 0 3.945561 -0.567213 0.491597 25 6 0 -2.682035 3.742951 -0.336893 26 6 0 5.120373 -0.574158 1.258188 27 6 0 4.017560 -0.165154 -0.849909 28 6 0 6.330353 -0.188696 0.706899 29 6 0 5.222669 0.221960 -1.412901 30 6 0 6.388354 0.212961 -0.635459 31 6 0 7.634572 0.611060 -1.208840 32 1 0 -1.527698 -2.009735 1.027727 33 1 0 -0.372719 1.031497 1.177992 34 1 0 -1.846978 0.401331 1.949906 35 1 0 -0.147704 -2.101334 -1.700479 36 1 0 -1.794562 -2.675782 -1.364387 37 1 0 -0.404669 -3.480942 -0.614775 38 1 0 -1.061861 1.238333 -1.315004 39 1 0 -2.799654 0.086858 -2.522397 40 1 0 -5.985118 -1.457003 0.937843 41 1 0 -5.196389 -0.288263 -3.123489 42 1 0 -3.546713 2.260843 2.303427 43 1 0 3.084942 -1.338953 3.202395 44 1 0 -2.702036 4.506508 -1.102487 45 1 0 5.096836 -0.887939 2.296479 46 1 0 3.110107 -0.160224 -1.443092 47 1 0 7.233022 -0.198579 1.308318 48 1 0 5.267489 0.532512 -2.451389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432999 0.000000 3 F 8.744934 4.675440 0.000000 4 O 4.599490 4.267212 6.292160 0.000000 5 N 5.063261 3.610645 6.180558 2.932064 0.000000 6 N 2.559989 5.330882 8.710550 3.120365 4.808776 7 N 5.919591 4.732167 6.522547 2.773496 1.349540 8 N 7.143784 4.959382 6.344562 4.780262 2.187902 9 N 9.345939 12.846654 15.781201 9.543514 11.098192 10 C 3.852602 2.893781 5.668563 1.404346 2.473908 11 C 2.830543 3.088684 6.363089 2.390072 3.834913 12 C 3.660765 2.959791 6.378027 2.405325 1.448104 13 C 5.010283 2.369621 4.135216 2.417508 2.906581 14 C 3.915743 4.083359 6.375914 2.817394 5.020556 15 C 1.747083 4.142403 7.831637 3.016690 4.301691 16 C 5.223973 1.350439 3.589048 3.734506 3.464349 17 C 6.250495 3.613425 3.610195 2.744911 3.650752 18 C 2.535350 6.253365 9.967430 4.387719 5.654154 19 C 6.531319 2.332634 2.343179 4.864486 4.502376 20 C 7.396721 4.108297 2.353411 4.133652 4.648210 21 C 5.945414 3.804481 6.069919 4.200028 1.340871 22 C 1.710687 6.002934 10.143633 5.126901 5.862500 23 C 7.490748 3.588046 1.339231 4.990648 4.982611 24 C 3.975915 7.632672 11.126029 5.185850 6.613206 25 C 7.061403 5.361326 6.577464 4.014087 2.087942 26 C 4.699258 8.715421 12.426711 6.545760 7.723371 27 C 4.971783 8.067652 11.071556 4.917751 6.717091 28 C 6.073558 9.992033 13.531371 7.470706 8.747419 29 C 6.288911 9.430397 12.292666 6.087996 7.869525 30 C 6.761275 10.318154 13.475221 7.277953 8.816882 31 C 8.185682 11.708680 14.734695 8.503906 10.055983 32 H 2.767518 2.331514 6.070493 3.302964 4.099484 33 H 3.265468 3.890872 7.434876 2.590859 2.072485 34 H 3.398624 2.306405 6.345308 3.353510 2.058743 35 H 4.380701 4.942980 6.929804 2.530179 5.189535 36 H 4.784783 3.892162 5.439604 3.105099 5.164911 37 H 3.825494 4.589848 7.060685 3.846386 5.932745 38 H 5.196867 4.597614 6.380794 0.976569 2.439182 39 H 6.458941 4.491049 4.495623 2.323593 3.848182 40 H 6.934492 2.569984 2.608167 5.837126 5.205320 41 H 8.352271 5.192181 2.596817 4.754174 5.443755 42 H 5.851071 3.431022 6.097817 4.874826 2.130605 43 H 2.445975 6.813184 11.103129 6.170763 6.685304 44 H 7.995806 6.362395 7.068485 4.607941 3.129176 45 H 4.430141 8.682939 12.660996 7.035443 7.951306 46 H 4.902567 7.454982 10.152445 4.002295 6.081811 47 H 6.772680 10.845587 14.522420 8.505420 9.642905 48 H 7.112800 9.913084 12.415667 6.251227 8.190681 6 7 8 9 10 6 N 0.000000 7 N 5.088797 0.000000 8 N 6.960121 2.252695 0.000000 9 N 7.607791 10.707129 12.704557 0.000000 10 C 3.228318 2.969287 4.487949 10.381519 0.000000 11 C 2.494149 4.447417 5.929651 10.044878 1.559897 12 C 3.582409 2.425557 3.605264 10.435870 1.545779 13 C 4.667592 3.409759 4.386110 11.821611 1.533434 14 C 3.020020 5.376195 7.009713 10.089660 2.549862 15 C 1.298310 4.884101 6.488029 8.866911 2.553392 16 C 5.518030 4.295670 4.658872 12.921687 2.574657 17 C 5.493663 3.690485 4.701739 12.213074 2.546791 18 C 1.376403 5.985997 7.753931 6.861476 4.434778 19 C 6.847702 5.215028 5.201999 14.217246 3.864266 20 C 6.828605 4.715423 5.238116 13.565614 3.841906 21 C 6.054417 2.196930 1.323494 12.290530 3.594805 22 C 2.313953 6.462504 7.935249 7.769661 4.806282 23 C 7.389865 5.364966 5.450806 14.486974 4.329333 24 C 2.452713 6.707407 8.608139 5.392115 5.546224 25 C 6.398190 1.322780 1.352522 11.750203 4.116795 26 C 3.742198 7.868154 9.657328 4.830570 6.827604 27 C 2.828328 6.540775 8.621715 4.831397 5.616867 28 C 4.876213 8.733462 10.590515 3.509111 7.928834 29 C 4.213126 7.554143 9.651598 3.509623 6.909084 30 C 5.069126 8.596988 10.592024 2.591016 7.968883 31 C 6.463488 9.731566 11.732929 1.162623 9.287014 32 H 3.327891 4.959569 6.082745 10.933631 2.142377 33 H 2.967382 2.730634 4.162254 9.462654 2.159701 34 H 4.063183 3.300807 3.916759 11.117217 2.193470 35 H 2.789747 5.286139 7.160554 9.306112 2.828033 36 H 4.058011 5.499172 6.959394 11.054612 2.764496 37 H 3.252986 6.380865 7.969277 10.128987 3.498794 38 H 3.784854 1.921403 4.051134 9.722288 1.932081 39 H 5.266521 3.540203 4.941474 11.511283 2.708755 40 H 7.579839 6.051188 5.756533 15.056854 4.726948 41 H 7.570323 5.291678 5.824846 13.974615 4.711959 42 H 6.405888 3.226049 2.152475 12.896618 4.004101 43 H 3.357918 7.320121 8.676234 7.740923 5.825057 44 H 7.101080 2.102396 2.149439 11.913380 4.950636 45 H 4.106172 8.261064 9.890654 5.631719 7.113486 46 H 2.447123 5.820198 7.980963 5.650971 4.843673 47 H 5.842854 9.671915 11.451556 3.491704 8.904455 48 H 4.842306 7.710354 9.868765 3.492765 7.241630 11 12 13 14 15 11 C 0.000000 12 C 2.543806 0.000000 13 C 2.523834 2.526658 0.000000 14 C 1.529599 3.901499 3.067032 0.000000 15 C 1.504641 2.905455 3.870647 2.485899 0.000000 16 C 3.155425 3.098444 1.395153 3.815041 4.486339 17 C 3.569659 3.635843 1.396238 3.627837 4.915348 18 C 3.672114 4.447746 5.904694 4.275352 2.218579 19 C 4.435565 4.400165 2.450295 4.834192 5.824261 20 C 4.743575 4.800616 2.441044 4.681448 6.168171 21 C 4.895982 2.531045 3.609180 6.110944 5.430775 22 C 3.911023 4.573946 6.187909 4.755631 2.436451 23 C 5.069260 5.082970 2.795995 5.175128 6.525601 24 C 4.937741 5.573138 7.042247 5.326642 3.582076 25 C 5.633972 3.474867 4.213638 6.560132 6.142515 26 C 6.167427 6.697728 8.332609 6.607278 4.727631 27 C 5.218210 5.842309 7.062585 5.363579 4.120006 28 C 7.358791 7.830181 9.437533 7.680395 5.974812 29 C 6.580327 7.109559 8.332424 6.635709 5.505056 30 C 7.540997 8.014910 9.442453 7.697352 6.304548 31 C 8.915152 9.338259 10.741880 9.002530 7.714753 32 H 1.094372 2.812986 2.632882 2.149800 2.107480 33 H 2.798668 1.093075 3.463445 4.148736 2.578724 34 H 2.762398 1.089970 2.829968 4.230565 3.123249 35 H 2.165024 4.183749 3.538107 1.090996 2.743412 36 H 2.170690 4.235169 2.692827 1.093007 3.440870 37 H 2.163084 4.699246 4.008639 1.093032 2.718617 38 H 3.219915 2.409372 2.727702 3.780793 3.745680 39 H 3.760741 3.869623 2.130196 3.643814 4.942819 40 H 5.145438 5.084698 3.426273 5.609338 6.464407 41 H 5.628162 5.708354 3.426332 5.389974 7.026352 42 H 5.086320 2.870715 3.918882 6.387296 5.615288 43 H 4.945248 5.450567 7.189373 5.796516 3.496445 44 H 6.481040 4.457847 5.010843 7.274840 6.978992 45 H 6.354396 6.861090 8.596507 6.919980 4.858264 46 H 4.565137 5.256985 6.222071 4.595493 3.712396 47 H 8.298335 8.725559 10.419065 8.658537 6.871467 48 H 7.043703 7.551414 8.585692 6.960373 6.136041 16 17 18 19 20 16 C 0.000000 17 C 2.371154 0.000000 18 C 6.639308 6.813504 0.000000 19 C 1.384622 2.782700 7.997920 0.000000 20 C 2.758160 1.391160 8.148270 2.424645 0.000000 21 C 3.744030 4.287147 6.824212 4.500957 4.968775 22 C 6.655074 7.289774 1.372927 8.007931 8.556232 23 C 2.367557 2.385260 8.644284 1.386521 1.385659 24 C 7.914691 7.794491 1.469590 9.264812 9.162636 25 C 4.876673 4.316257 7.250471 5.542379 5.042174 26 C 9.122940 9.148973 2.509616 10.488245 10.514576 27 C 8.120172 7.580630 2.480718 9.419179 8.950082 28 C 10.319672 10.144158 3.778307 11.676995 11.522224 29 C 9.441063 8.749002 3.760162 10.722856 10.107812 30 C 10.467647 9.970276 4.270489 11.788957 11.343029 31 C 11.813252 11.188035 5.698862 13.119894 12.550768 32 H 2.736757 3.854984 4.305693 3.967239 4.821575 33 H 4.135447 4.487648 3.626236 5.466136 5.743140 34 H 2.891244 4.124146 4.784773 4.167560 5.117928 35 H 4.549261 3.838817 4.088878 5.567608 4.988317 36 H 3.349409 3.001472 5.341984 4.130789 3.841827 37 H 4.529252 4.629676 4.294479 5.490754 5.573409 38 H 4.015656 2.895057 4.927059 5.069590 4.214657 39 H 3.351798 1.084167 6.605201 3.866804 2.148274 40 H 2.152410 3.866079 8.649768 1.083434 3.410842 41 H 3.842191 2.165467 8.916851 3.400378 1.084115 42 H 3.675260 4.782151 7.097673 4.360430 5.343438 43 H 7.573571 8.328985 2.219550 8.915818 9.582261 44 H 5.762657 4.864251 7.954991 6.323360 5.495062 45 H 9.242579 9.537823 2.743726 10.611464 10.878515 46 H 7.361806 6.625320 2.668026 8.614708 7.981885 47 H 11.248637 11.172189 4.653939 12.615267 12.549453 48 H 9.783969 8.834717 4.627838 11.010208 10.159272 21 22 23 24 25 21 C 0.000000 22 C 6.868609 0.000000 23 C 5.039793 8.845355 0.000000 24 C 7.822106 2.537193 9.798474 0.000000 25 C 2.089142 7.657169 5.590650 7.949147 0.000000 26 C 8.858257 3.024638 11.097415 1.402816 9.058658 27 C 7.998362 3.774481 9.760837 1.402310 7.773097 28 C 9.900186 4.407609 12.202156 2.424224 9.887896 29 C 9.135943 4.956008 10.994926 2.425059 8.720063 30 C 10.030498 5.215228 12.160835 2.801100 9.737655 31 C 11.258798 6.619967 13.431150 4.229493 10.816719 32 H 4.932167 4.210731 4.840200 5.685497 6.023959 33 H 3.201454 3.816892 6.125636 4.655594 3.870375 34 H 2.644555 4.597733 5.107836 6.051302 4.134392 35 H 6.394063 4.864959 5.724061 4.890148 6.514435 36 H 6.130564 5.779582 4.313025 6.390599 6.560753 37 H 6.992426 4.636303 5.929866 5.351484 7.579462 38 H 3.676449 5.658002 5.116855 5.621217 3.139232 39 H 4.675144 7.272330 3.372337 7.416865 4.261136 40 H 5.011904 8.509289 2.162148 9.980444 6.290853 41 H 5.754275 9.428676 2.144576 9.834730 5.507975 42 H 1.081213 6.935958 5.137390 8.210651 3.148905 43 H 7.604181 1.080670 9.816750 2.946978 8.462289 44 H 3.134889 8.476527 6.177429 8.513184 1.081459 45 H 9.001271 2.727584 11.339420 2.164693 9.428182 46 H 7.401931 4.039321 8.858043 2.146310 7.071588 47 H 10.748114 5.067377 13.191148 3.407392 10.795866 48 H 9.470417 5.898097 11.149982 3.408526 8.830229 26 27 28 29 30 26 C 0.000000 27 C 2.414032 0.000000 28 C 1.384395 2.788048 0.000000 29 C 2.789083 1.385318 2.426758 0.000000 30 C 2.411064 2.410316 1.402361 1.401186 0.000000 31 C 3.716472 3.716734 2.451663 2.451595 1.428393 32 H 6.805208 6.138231 8.072675 7.516953 8.388710 33 H 5.723515 4.981857 6.829493 6.219038 7.047745 34 H 7.069232 6.523241 8.292282 7.830744 8.633672 35 H 6.232063 4.671368 7.170695 5.858438 7.015004 36 H 7.688372 6.352063 8.745860 7.592153 8.708404 37 H 6.517935 5.532255 7.612242 6.783467 7.732433 38 H 6.937323 5.290237 7.795468 6.366939 7.551084 39 H 8.800943 7.023897 9.688204 8.099808 9.380614 40 H 11.145133 10.242973 12.382761 11.574083 12.584390 41 H 11.212333 9.491111 12.146916 10.570865 11.859502 42 H 9.178678 8.546766 10.300756 9.740133 10.561081 43 H 2.916820 4.320735 4.252445 5.320459 5.296234 44 H 9.621645 8.187869 10.339385 9.014136 10.064187 45 H 1.084925 3.403969 2.130087 3.873914 3.387663 46 H 3.392554 1.084141 3.872112 2.147066 3.396828 47 H 2.146359 3.872758 1.084718 3.409312 2.158957 48 H 3.873928 2.147976 3.409488 1.084854 2.157790 31 32 33 34 35 31 C 0.000000 32 H 9.788666 0.000000 33 H 8.366029 3.256632 0.000000 34 H 9.996072 2.601075 1.779439 0.000000 35 H 8.256064 3.058739 4.260382 4.740905 0.000000 36 H 9.986796 2.497407 4.714790 4.522821 1.776258 37 H 9.040287 2.474562 4.855630 4.871333 1.774290 38 H 8.719672 4.031791 2.594749 3.460725 3.483913 39 H 10.529638 4.314737 4.524957 4.583446 3.535049 40 H 13.942062 4.492459 6.144049 4.647782 6.438270 41 H 13.004162 5.801323 6.596385 6.118286 5.549901 42 H 11.835494 4.893022 3.584987 2.543985 6.827380 43 H 6.630285 5.143499 4.655391 5.377839 5.921942 44 H 11.046778 6.955452 4.764662 5.186589 7.109556 45 H 4.579778 6.837588 5.903497 7.070989 6.704714 46 H 4.595708 5.570895 4.518889 6.033281 3.800985 47 H 2.674480 8.950376 7.705671 9.122386 8.194416 48 H 2.674543 8.046231 6.725573 8.366854 6.068386 36 37 38 39 40 36 H 0.000000 37 H 1.772570 0.000000 38 H 3.982409 4.815992 0.000000 39 H 3.159648 4.701508 2.409070 0.000000 40 H 4.934212 6.135826 6.048026 4.950147 0.000000 41 H 4.512993 6.280718 4.763973 2.499274 4.299123 42 H 6.394775 7.166340 4.507001 5.345361 4.651131 43 H 6.815583 5.597883 6.651712 8.332746 9.349232 44 H 7.244128 8.325571 3.662828 4.643165 7.106690 45 H 8.005603 6.742819 7.449388 9.301953 11.179420 46 H 5.512713 4.905806 4.402009 6.012588 9.490712 47 H 9.735356 8.532674 8.817688 10.742925 13.283076 48 H 7.832451 7.187095 6.469175 8.079754 11.919154 41 42 43 44 45 41 H 0.000000 42 H 6.218584 0.000000 43 H 10.473834 7.599047 0.000000 44 H 5.770276 4.166142 9.283887 0.000000 45 H 11.648439 9.199228 2.252069 10.073502 0.000000 46 H 8.475730 8.013190 4.792764 7.461596 4.296632 47 H 13.196182 11.101427 4.700484 11.254120 2.452544 48 H 10.517515 10.162950 6.342805 9.006970 4.958735 46 47 48 46 H 0.000000 47 H 4.956829 0.000000 48 H 2.480089 4.305022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758073 0.0624620 0.0596464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8176205954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000002 -0.000167 0.000088 Rot= 1.000000 -0.000121 -0.000012 0.000019 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2453 929. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2308 2147. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043647 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009923 -0.000001357 0.000020332 2 9 0.000001028 -0.000003417 0.000002685 3 9 0.000020856 0.000004076 0.000005725 4 8 0.000001703 0.000011808 0.000012926 5 7 0.000046203 -0.000000301 -0.000006379 6 7 -0.000003563 0.000003834 -0.000016636 7 7 -0.000008831 -0.000020769 -0.000009858 8 7 -0.000020337 0.000004897 0.000017242 9 7 0.000017006 0.000009299 -0.000013974 10 6 -0.000013198 0.000020919 -0.000020051 11 6 0.000000577 -0.000022042 0.000000338 12 6 -0.000006533 0.000004770 0.000024823 13 6 0.000008716 -0.000001288 0.000022256 14 6 0.000002459 0.000001794 -0.000003276 15 6 -0.000004532 -0.000004498 -0.000011440 16 6 -0.000014903 0.000000701 -0.000018111 17 6 -0.000009162 -0.000001552 -0.000008758 18 6 0.000002473 -0.000005993 0.000003802 19 6 0.000025127 -0.000001825 0.000019844 20 6 0.000015008 0.000007963 0.000000705 21 6 -0.000030784 0.000004541 -0.000000957 22 6 -0.000000678 -0.000002263 -0.000009987 23 6 -0.000037646 -0.000003271 -0.000013824 24 6 0.000000506 0.000003178 0.000002834 25 6 0.000015137 0.000000125 0.000020042 26 6 -0.000003886 -0.000009018 0.000011294 27 6 0.000003149 0.000004596 -0.000011682 28 6 0.000020915 0.000001629 0.000004024 29 6 -0.000009211 0.000003705 -0.000012289 30 6 -0.000000675 0.000003098 -0.000008129 31 6 -0.000024488 -0.000010018 0.000023459 32 1 -0.000003641 0.000006825 -0.000006125 33 1 0.000000471 -0.000006693 -0.000005147 34 1 0.000005857 0.000003328 -0.000002695 35 1 0.000001648 0.000001663 -0.000004472 36 1 0.000003567 0.000002449 -0.000001027 37 1 -0.000001506 0.000003423 -0.000001393 38 1 -0.000004074 -0.000009783 0.000001908 39 1 -0.000002467 0.000003429 -0.000000767 40 1 -0.000005489 -0.000001144 -0.000003696 41 1 -0.000002808 0.000003229 -0.000000829 42 1 0.000007842 -0.000006286 0.000001095 43 1 -0.000001470 -0.000007143 -0.000000662 44 1 0.000001879 -0.000001217 0.000006309 45 1 -0.000000675 0.000001489 -0.000009166 46 1 0.000000812 0.000001791 0.000001402 47 1 -0.000001809 -0.000001315 -0.000003178 48 1 -0.000000494 0.000002634 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046203 RMS 0.000010967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022425 RMS 0.000005561 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.38D-08 DEPred=-4.96D-08 R= 8.84D-01 Trust test= 8.84D-01 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00017 0.00174 0.00363 0.00495 0.00623 Eigenvalues --- 0.00802 0.00997 0.01306 0.01347 0.01521 Eigenvalues --- 0.01749 0.01802 0.01933 0.02007 0.02062 Eigenvalues --- 0.02074 0.02134 0.02141 0.02175 0.02181 Eigenvalues --- 0.02182 0.02184 0.02204 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02407 0.02485 0.02521 0.02905 0.03912 Eigenvalues --- 0.04202 0.04847 0.04958 0.04993 0.05496 Eigenvalues --- 0.05626 0.05698 0.05867 0.05996 0.06365 Eigenvalues --- 0.06858 0.08108 0.08836 0.09403 0.12717 Eigenvalues --- 0.14731 0.15784 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16065 0.16103 0.16290 0.16601 0.17154 Eigenvalues --- 0.17914 0.18904 0.20928 0.21999 0.22283 Eigenvalues --- 0.22652 0.23037 0.23480 0.24070 0.24084 Eigenvalues --- 0.24327 0.24746 0.24921 0.25004 0.25012 Eigenvalues --- 0.25241 0.25311 0.25744 0.26061 0.26354 Eigenvalues --- 0.27714 0.28028 0.29153 0.29725 0.31299 Eigenvalues --- 0.31947 0.33371 0.33724 0.34434 0.34476 Eigenvalues --- 0.34523 0.34607 0.34798 0.35139 0.35164 Eigenvalues --- 0.35401 0.35407 0.35474 0.35485 0.35547 Eigenvalues --- 0.35621 0.35694 0.35846 0.35909 0.36097 Eigenvalues --- 0.36738 0.41365 0.41702 0.42407 0.42900 Eigenvalues --- 0.43431 0.43635 0.45399 0.46013 0.46424 Eigenvalues --- 0.46785 0.47144 0.47457 0.47630 0.47774 Eigenvalues --- 0.48459 0.48845 0.49124 0.50252 0.52428 Eigenvalues --- 0.53509 0.54490 0.56937 0.59586 0.61667 Eigenvalues --- 0.63477 0.66628 1.28073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.28754134D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71810 0.69942 -0.09152 -0.32599 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072206 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30151 0.00002 -0.00006 0.00004 -0.00001 3.30150 R2 3.23273 -0.00000 0.00001 -0.00001 -0.00000 3.23273 R3 2.55196 0.00000 -0.00001 0.00001 -0.00001 2.55195 R4 2.53078 -0.00002 0.00002 -0.00003 -0.00001 2.53077 R5 2.65383 -0.00001 0.00002 -0.00002 0.00000 2.65383 R6 1.84545 -0.00001 0.00001 -0.00001 -0.00000 1.84544 R7 2.55026 -0.00001 0.00002 -0.00001 0.00000 2.55026 R8 2.73652 -0.00002 0.00001 -0.00003 -0.00002 2.73650 R9 2.53388 0.00002 -0.00002 0.00003 0.00001 2.53389 R10 2.45345 0.00001 0.00000 0.00001 0.00001 2.45346 R11 2.60103 0.00001 -0.00001 0.00001 0.00000 2.60103 R12 2.49969 0.00001 0.00000 0.00001 0.00001 2.49970 R13 2.50104 -0.00001 0.00000 -0.00000 -0.00000 2.50104 R14 2.55590 0.00001 -0.00002 0.00002 0.00000 2.55590 R15 2.19704 0.00002 -0.00001 0.00001 0.00001 2.19704 R16 2.94778 0.00001 -0.00003 0.00004 0.00001 2.94779 R17 2.92110 0.00000 -0.00001 0.00002 0.00002 2.92111 R18 2.89777 -0.00000 0.00001 0.00001 0.00001 2.89778 R19 2.89052 -0.00000 0.00001 -0.00000 0.00001 2.89053 R20 2.84336 0.00000 0.00000 0.00000 0.00001 2.84337 R21 2.06806 -0.00000 0.00000 -0.00001 -0.00001 2.06806 R22 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R23 2.05974 -0.00001 0.00001 -0.00002 -0.00001 2.05974 R24 2.63646 -0.00000 0.00001 0.00000 0.00001 2.63647 R25 2.63851 0.00001 -0.00002 0.00002 0.00000 2.63851 R26 2.06168 0.00000 -0.00000 0.00001 0.00000 2.06169 R27 2.06548 -0.00000 0.00001 -0.00001 -0.00001 2.06548 R28 2.06553 -0.00000 0.00000 -0.00001 -0.00000 2.06553 R29 2.61656 -0.00001 0.00001 -0.00002 -0.00002 2.61654 R30 2.62891 -0.00001 0.00001 -0.00001 0.00000 2.62891 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00001 -0.00000 0.00000 2.59446 R33 2.77712 0.00000 0.00001 0.00001 0.00002 2.77714 R34 2.62014 0.00001 -0.00001 0.00003 0.00002 2.62016 R35 2.04739 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61852 0.00001 -0.00001 0.00001 -0.00000 2.61851 R37 2.04868 0.00000 -0.00000 0.00001 0.00000 2.04868 R38 2.04320 -0.00000 0.00000 -0.00001 -0.00000 2.04319 R39 2.04217 -0.00000 -0.00001 0.00000 -0.00000 2.04217 R40 2.65094 0.00000 0.00000 0.00001 0.00001 2.65095 R41 2.64998 0.00001 -0.00001 0.00002 0.00002 2.65000 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61613 0.00001 -0.00001 0.00001 -0.00000 2.61613 R44 2.05021 -0.00001 0.00001 -0.00002 -0.00001 2.05020 R45 2.61787 -0.00000 0.00001 -0.00001 -0.00001 2.61786 R46 2.04873 -0.00000 -0.00000 -0.00001 -0.00001 2.04872 R47 2.65008 0.00000 -0.00000 0.00001 0.00001 2.65009 R48 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R49 2.64786 0.00001 -0.00001 0.00002 0.00000 2.64786 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69927 -0.00001 0.00001 -0.00003 -0.00001 2.69926 A1 1.56369 -0.00000 0.00001 -0.00001 0.00000 1.56369 A2 1.86946 -0.00001 0.00001 -0.00003 -0.00002 1.86944 A3 2.09758 0.00000 -0.00003 0.00002 -0.00001 2.09758 A4 1.91091 0.00000 0.00000 0.00000 0.00001 1.91091 A5 2.27399 -0.00001 0.00002 -0.00003 -0.00001 2.27398 A6 1.95572 -0.00001 0.00001 -0.00001 -0.00001 1.95571 A7 1.79348 -0.00001 -0.00000 -0.00002 -0.00002 1.79346 A8 1.79145 -0.00002 0.00002 -0.00003 -0.00002 1.79143 A9 1.87372 0.00000 -0.00001 0.00000 -0.00000 1.87372 A10 1.90496 -0.00000 -0.00000 -0.00002 -0.00003 1.90493 A11 1.93167 -0.00000 -0.00001 0.00000 -0.00001 1.93166 A12 1.91961 -0.00001 0.00003 -0.00004 -0.00001 1.91960 A13 1.90850 -0.00000 0.00002 -0.00000 0.00001 1.90851 A14 1.92475 0.00001 -0.00003 0.00006 0.00003 1.92477 A15 1.94152 0.00001 -0.00003 0.00004 0.00002 1.94153 A16 1.96955 -0.00000 0.00003 -0.00003 -0.00000 1.96954 A17 1.85547 -0.00001 0.00003 -0.00005 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D115 3.14016 0.00000 -0.00000 0.00001 0.00001 3.14017 D116 -0.00040 -0.00000 -0.00001 0.00000 -0.00001 -0.00042 D117 -0.00053 0.00000 0.00001 0.00002 0.00003 -0.00050 D118 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14118 D119 3.13849 0.00000 0.00006 0.00001 0.00007 3.13856 D120 -0.00217 0.00000 0.00003 0.00002 0.00005 -0.00212 D121 0.00119 -0.00000 -0.00003 -0.00001 -0.00003 0.00116 D122 -3.14134 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D123 -3.14142 -0.00000 -0.00001 -0.00000 -0.00002 -3.14143 D124 -0.00076 -0.00000 0.00001 -0.00001 0.00001 -0.00075 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004759 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-1.968068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750600 -1.701794 2.568282 2 9 0 -3.564822 -1.122574 1.734469 3 9 0 -6.999103 -1.095357 -1.438009 4 8 0 -0.862842 0.284333 -1.253699 5 7 0 -2.129797 2.034138 0.728734 6 7 0 1.549333 -1.022275 0.232937 7 7 0 -1.826369 2.735310 -0.383720 8 7 0 -3.506910 3.734275 0.735467 9 7 0 8.648981 0.935208 -1.675356 10 6 0 -1.553494 -0.211006 -0.135739 11 6 0 -0.885294 -1.563115 0.262508 12 6 0 -1.430302 0.801483 1.025788 13 6 0 -3.029103 -0.453954 -0.474848 14 6 0 -0.803629 -2.514141 -0.932717 15 6 0 0.478556 -1.383542 0.872115 16 6 0 -3.962371 -0.893787 0.464316 17 6 0 -3.506517 -0.243826 -1.769995 18 6 0 2.650007 -0.968227 1.057608 19 6 0 -5.297467 -1.116608 0.172725 20 6 0 -4.838011 -0.453987 -2.113924 21 6 0 -3.133315 2.640144 1.379624 22 6 0 2.402274 -1.305311 2.365254 23 6 0 -5.712435 -0.887314 -1.130230 24 6 0 3.945565 -0.567227 0.491526 25 6 0 -2.682109 3.742895 -0.336422 26 6 0 5.120135 -0.572821 1.258509 27 6 0 4.017795 -0.166437 -0.850355 28 6 0 6.330112 -0.187369 0.707211 29 6 0 5.222898 0.220663 -1.413359 30 6 0 6.388346 0.212952 -0.635542 31 6 0 7.634559 0.611031 -1.208928 32 1 0 -1.527717 -2.009780 1.027639 33 1 0 -0.372592 1.031399 1.178084 34 1 0 -1.846777 0.401166 1.950082 35 1 0 -0.147674 -2.101320 -1.700555 36 1 0 -1.794632 -2.675557 -1.364592 37 1 0 -0.404902 -3.480971 -0.614957 38 1 0 -1.061771 1.238472 -1.314771 39 1 0 -2.799507 0.087103 -2.522352 40 1 0 -5.985218 -1.456743 0.937670 41 1 0 -5.196249 -0.287831 -3.123562 42 1 0 -3.547022 2.260217 2.303485 43 1 0 3.085084 -1.339727 3.202170 44 1 0 -2.702110 4.506551 -1.101917 45 1 0 5.096406 -0.885421 2.297149 46 1 0 3.110527 -0.162505 -1.443823 47 1 0 7.232586 -0.196187 1.308938 48 1 0 5.267897 0.530194 -2.452145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433239 0.000000 3 F 8.745058 4.675430 0.000000 4 O 4.599504 4.267227 6.292155 0.000000 5 N 5.063380 3.610489 6.180506 2.932070 0.000000 6 N 2.559992 5.330970 8.710520 3.120240 4.808688 7 N 5.919710 4.732041 6.522478 2.773541 1.349542 8 N 7.143980 4.958864 6.343875 4.780164 2.187910 9 N 9.345944 12.846726 15.781067 9.543386 11.098169 10 C 3.852665 2.893800 5.668566 1.404348 2.473886 11 C 2.830543 3.088788 6.363114 2.390074 3.834891 12 C 3.660877 2.959797 6.378075 2.405310 1.448093 13 C 5.010380 2.369626 4.135212 2.417512 2.906538 14 C 3.915678 4.083446 6.375906 2.817445 5.020557 15 C 1.747076 4.142543 7.831674 3.016661 4.301697 16 C 5.224141 1.350436 3.589041 3.734518 3.464245 17 C 6.250549 3.613428 3.610191 2.744910 3.650771 18 C 2.535351 6.253485 9.967427 4.387614 5.654103 19 C 6.531482 2.332625 2.343178 4.864486 4.502276 20 C 7.396800 4.108302 2.353409 4.133651 4.648215 21 C 5.945597 3.803966 6.069377 4.199914 1.340876 22 C 1.710686 6.003126 10.143707 5.126868 5.862575 23 C 7.490874 3.588048 1.339225 4.990647 4.982563 24 C 3.975923 7.632774 11.125996 5.185725 6.613123 25 C 7.061546 5.361023 6.577129 4.014073 2.087931 26 C 4.699247 8.715345 12.426592 6.545373 7.722591 27 C 4.971817 8.067936 11.071598 4.917977 6.717808 28 C 6.073551 9.991976 13.531237 7.470358 8.746749 29 C 6.288940 9.430649 12.292674 6.088168 7.870158 30 C 6.761281 10.318243 13.475141 7.277839 8.816844 31 C 8.185681 11.708762 14.734596 8.503797 10.055964 32 H 2.767520 2.331639 6.070556 3.302956 4.099405 33 H 3.265663 3.890951 7.434897 2.590756 2.072480 34 H 3.398673 2.306502 6.345488 3.353504 2.058735 35 H 4.380581 4.943100 6.929862 2.530314 5.189631 36 H 4.784759 3.892237 5.439572 3.105074 5.164841 37 H 3.825398 4.589873 7.060599 3.846456 5.932723 38 H 5.196918 4.597572 6.380741 0.976567 2.439196 39 H 6.458945 4.491052 4.495622 2.323586 3.848249 40 H 6.934708 2.569994 2.608145 5.837138 5.205207 41 H 8.352328 5.192187 2.596819 4.754174 5.443790 42 H 5.851257 3.430360 6.097173 4.874679 2.130605 43 H 2.445960 6.813410 11.103234 6.170775 6.685494 44 H 7.995943 6.362106 7.068131 4.607935 3.129161 45 H 4.430125 8.682726 12.660838 7.034876 7.949953 46 H 4.902618 7.455438 10.152580 4.002933 6.083276 47 H 6.772662 10.845428 14.522232 8.504938 9.641847 48 H 7.112835 9.913440 12.415723 6.251614 8.191808 6 7 8 9 10 6 N 0.000000 7 N 5.088720 0.000000 8 N 6.960093 2.252716 0.000000 9 N 7.607781 10.707084 12.704824 0.000000 10 C 3.228252 2.969298 4.487770 10.381461 0.000000 11 C 2.494152 4.447436 5.929494 10.044867 1.559901 12 C 3.582309 2.425545 3.605253 10.435805 1.545787 13 C 4.667550 3.409733 4.385706 11.821533 1.533441 14 C 3.020073 5.376256 7.009513 10.089666 2.549883 15 C 1.298317 4.884131 6.488039 8.866909 2.553397 16 C 5.518055 4.295581 4.658317 12.921673 2.574674 17 C 5.493573 3.690517 4.701344 12.212912 2.546796 18 C 1.376404 5.985946 7.754027 6.861476 4.434736 19 C 6.847715 5.214924 5.201331 14.217200 3.864273 20 C 6.828534 4.715423 5.237595 13.565440 3.841915 21 C 6.054370 2.196940 1.323493 12.290737 3.594609 22 C 2.313956 6.462576 7.935495 7.769672 4.806305 23 C 7.389839 5.364904 5.450161 14.486857 4.329341 24 C 2.452726 6.707311 8.608241 5.392107 5.546170 25 C 6.398134 1.322784 1.352523 11.750296 4.116720 26 C 3.742250 7.867309 9.656632 4.830578 6.827309 27 C 2.828301 6.541569 8.622735 4.831370 5.617109 28 C 4.876254 8.732717 10.589952 3.509126 7.928579 29 C 4.213107 7.554851 9.652589 3.509596 6.909279 30 C 5.069131 8.596932 10.592237 2.591011 7.968837 31 C 6.463485 9.731530 11.733186 1.162626 9.286969 32 H 3.327906 4.959537 6.082494 10.933633 2.142359 33 H 2.967267 2.730569 4.162379 9.462566 2.159683 34 H 4.063045 3.300799 3.916752 11.117101 2.193495 35 H 2.789724 5.286308 7.160505 9.306034 2.828120 36 H 4.058022 5.499145 6.959029 11.054558 2.764460 37 H 3.253175 6.380924 7.969057 10.129160 3.498798 38 H 3.784738 1.921455 4.051076 9.722176 1.932070 39 H 5.266379 3.540303 4.941221 11.511063 2.708752 40 H 7.579899 6.051066 5.755828 15.056863 4.726970 41 H 7.570229 5.291712 5.824372 13.974388 4.711969 42 H 6.405838 3.226055 2.152471 12.896873 4.003862 43 H 3.357924 7.320307 8.676664 7.740966 5.825123 44 H 7.101022 2.102385 2.149440 11.913463 4.950572 45 H 4.106267 8.259634 9.889261 5.631721 7.113012 46 H 2.447051 5.821863 7.982774 5.650934 4.844226 47 H 5.842908 9.670751 11.450510 3.491739 8.904073 48 H 4.842266 7.711648 9.870372 3.492731 7.241994 11 12 13 14 15 11 C 0.000000 12 C 2.543807 0.000000 13 C 2.523856 2.526697 0.000000 14 C 1.529603 3.901516 3.067043 0.000000 15 C 1.504644 2.905458 3.870674 2.485895 0.000000 16 C 3.155492 3.098478 1.395160 3.815089 4.486423 17 C 3.569650 3.635897 1.396239 3.627805 4.915334 18 C 3.672116 4.447675 5.904676 4.275377 2.218580 19 C 4.435617 4.400199 2.450293 4.834220 5.824332 20 C 4.743582 4.800675 2.441049 4.681423 6.168175 21 C 4.895807 2.531032 3.608790 6.110729 5.430766 22 C 3.911024 4.573991 6.187960 4.755597 2.436447 23 C 5.069291 5.083022 2.795997 5.175128 6.525641 24 C 4.937757 5.573038 7.042209 5.326705 3.582090 25 C 5.633916 3.474844 4.213444 6.560089 6.142534 26 C 6.167485 6.697096 8.332391 6.607660 4.727666 27 C 5.218185 5.842820 7.062750 5.363266 4.120007 28 C 7.358840 7.829645 9.437332 7.680722 5.974841 29 C 6.580305 7.109984 8.332553 6.635451 5.505057 30 C 7.541005 8.014839 9.442401 7.697393 6.304557 31 C 8.915152 9.338198 10.741823 9.002556 7.714755 32 H 1.094368 2.812951 2.632912 2.149809 2.107485 33 H 2.798687 1.093073 3.463454 4.148751 2.578761 34 H 2.762382 1.089965 2.830091 4.230568 3.123198 35 H 2.165033 4.183820 3.538193 1.090997 2.743355 36 H 2.170686 4.235146 2.692784 1.093004 3.440864 37 H 2.163075 4.699245 4.008603 1.093030 2.718656 38 H 3.219914 2.409355 2.727667 3.780834 3.745669 39 H 3.760702 3.869672 2.130195 3.643754 4.942763 40 H 5.145520 5.084742 3.426282 5.609394 6.464520 41 H 5.628157 5.708420 3.426339 5.389932 7.026338 42 H 5.086084 2.870700 3.918430 6.386995 5.615254 43 H 4.945242 5.450700 7.189460 5.796433 3.496436 44 H 6.480997 4.457819 5.010663 7.274818 6.979013 45 H 6.354508 6.860024 8.596164 6.920634 4.858332 46 H 4.565070 5.258078 6.222453 4.594784 3.712382 47 H 8.298403 8.724744 10.418762 8.659024 6.871503 48 H 7.043653 7.552184 8.585945 6.959889 6.136031 16 17 18 19 20 16 C 0.000000 17 C 2.371160 0.000000 18 C 6.639359 6.813435 0.000000 19 C 1.384614 2.782699 7.997961 0.000000 20 C 2.758168 1.391162 8.148219 2.424651 0.000000 21 C 3.743500 4.286801 6.824284 4.500372 4.968351 22 C 6.655196 7.289777 1.372929 8.008046 8.556256 23 C 2.367560 2.385257 8.644283 1.386530 1.385657 24 C 7.914723 7.794395 1.469598 9.264831 9.162555 25 C 4.876380 4.316102 7.250479 5.542031 5.041949 26 C 9.122811 9.148727 2.509629 10.488139 10.514376 27 C 8.120373 7.580699 2.480732 9.419322 8.950117 28 C 10.319556 10.143915 3.778318 11.676890 11.522016 29 C 9.441231 8.749036 3.760174 10.722968 10.107811 30 C 10.467660 9.970153 4.270494 11.788946 11.342906 31 C 11.813256 11.187902 5.698859 13.119871 12.550629 32 H 2.736844 3.854996 4.305707 3.967322 4.821613 33 H 4.135496 4.487634 3.626172 5.466176 5.743140 34 H 2.891392 4.124285 4.784644 4.167722 5.118097 35 H 4.549365 3.838871 4.088811 5.567693 4.988371 36 H 3.349433 3.001369 5.341989 4.130801 3.841748 37 H 4.529232 4.629604 4.294628 5.490706 5.573329 38 H 4.015615 2.895034 4.926967 5.069534 4.214624 39 H 3.351803 1.084167 6.605077 3.866803 2.148276 40 H 2.152415 3.866080 8.649864 1.083436 3.410840 41 H 3.842200 2.165473 8.916774 3.400386 1.084117 42 H 3.674615 4.781748 7.097763 4.359718 5.342945 43 H 7.573726 8.329023 2.219561 8.915968 9.582319 44 H 5.762377 4.864101 7.954992 6.323014 5.494831 45 H 9.242337 9.537483 2.743754 10.611278 10.878251 46 H 7.362178 6.625578 2.668038 8.614982 7.982059 47 H 11.248427 11.171860 4.653949 12.615086 12.549174 48 H 9.784238 8.834861 4.627847 11.010396 10.159349 21 22 23 24 25 21 C 0.000000 22 C 6.868830 0.000000 23 C 5.039265 8.845430 0.000000 24 C 7.822179 2.537197 9.798445 0.000000 25 C 2.089129 7.657309 5.590336 7.949133 0.000000 26 C 8.857609 3.024597 11.097277 1.402821 9.057826 27 C 7.999254 3.774531 9.760910 1.402318 7.774041 28 C 9.899667 4.407585 12.202010 2.424227 9.887177 29 C 9.136790 4.956050 10.994967 2.425065 8.720955 30 C 10.030662 5.215234 12.160765 2.801096 9.737716 31 C 11.258997 6.619966 13.431064 4.229482 10.816814 32 H 4.931899 4.210739 4.840268 5.685525 6.023833 33 H 3.201604 3.816997 6.125659 4.655474 3.870376 34 H 2.644546 4.597702 5.108015 6.051148 4.134372 35 H 6.393984 4.864839 5.724129 4.890119 6.514528 36 H 6.130209 5.779563 4.312994 6.390625 6.560586 37 H 6.992184 4.636312 5.929795 5.351708 7.579413 38 H 3.676376 5.658005 5.116806 5.621092 3.139235 39 H 4.674919 7.272279 3.372335 7.416712 4.261091 40 H 5.011303 8.509462 2.162145 9.980517 6.290476 41 H 5.753905 9.428675 2.144575 9.834617 5.507795 42 H 1.081211 6.936205 5.136766 8.210755 3.148891 43 H 7.604573 1.080668 9.816858 2.946994 8.462576 44 H 3.134878 8.476659 6.177106 8.513158 1.081458 45 H 8.999987 2.727507 11.339223 2.164707 9.426680 46 H 7.403530 4.039393 8.858237 2.146315 7.073409 47 H 10.747171 5.067334 13.190936 3.407395 10.794663 48 H 9.471784 5.898152 11.150089 3.408532 8.831779 26 27 28 29 30 26 C 0.000000 27 C 2.414045 0.000000 28 C 1.384394 2.788057 0.000000 29 C 2.789096 1.385314 2.426774 0.000000 30 C 2.411064 2.410310 1.402367 1.401188 0.000000 31 C 3.716461 3.716721 2.451656 2.451589 1.428386 32 H 6.805299 6.138198 8.072752 7.516925 8.388729 33 H 5.722764 4.982456 6.828861 6.219516 7.047650 34 H 7.068577 6.523636 8.291719 7.831068 8.633546 35 H 6.232349 4.670946 7.170931 5.858082 7.014960 36 H 7.688703 6.351726 8.746137 7.591851 8.708394 37 H 6.518684 5.531889 7.612907 6.783191 7.732639 38 H 6.936751 5.290694 7.794958 6.367317 7.550979 39 H 8.800633 7.023921 9.687898 8.099796 9.380434 40 H 11.145093 10.243153 12.382720 11.574234 12.584433 41 H 11.212115 9.491091 12.146683 10.570808 11.859337 42 H 9.178109 8.547620 10.300317 9.740956 10.561284 43 H 2.916744 4.320825 4.252406 5.320543 5.296262 44 H 9.620766 8.188847 10.338610 9.015076 10.064238 45 H 1.084921 3.403986 2.130072 3.873924 3.387655 46 H 3.392563 1.084137 3.872117 2.147058 3.396820 47 H 2.146357 3.872766 1.084718 3.409327 2.158967 48 H 3.873942 2.147971 3.409506 1.084855 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788677 0.000000 33 H 8.365943 3.256643 0.000000 34 H 9.995955 2.601032 1.779437 0.000000 35 H 8.256009 3.058748 4.260408 4.740943 0.000000 36 H 9.986768 2.497452 4.714756 4.522832 1.776258 37 H 9.040477 2.474518 4.855670 4.871286 1.774296 38 H 8.719578 4.031765 2.594643 3.460720 3.484051 39 H 10.529451 4.314720 4.524914 4.583558 3.535077 40 H 13.942091 4.492577 6.144121 4.647956 6.438372 41 H 13.003977 5.801353 6.596377 6.118459 5.549937 42 H 11.835735 4.892674 3.585182 2.543973 6.827218 43 H 6.630307 5.143490 4.655608 5.377888 5.921778 44 H 11.046866 6.955341 4.764634 5.186567 7.109674 45 H 4.579756 6.837752 5.902240 7.069904 6.705253 46 H 4.595694 5.570805 4.520168 6.034168 3.800103 47 H 2.674478 8.950484 7.704727 9.121553 8.194804 48 H 2.674549 8.046162 6.726431 8.367486 6.067796 36 37 38 39 40 36 H 0.000000 37 H 1.772567 0.000000 38 H 3.982360 4.816052 0.000000 39 H 3.159505 4.701430 2.409072 0.000000 40 H 4.934260 6.135803 6.047975 4.950148 0.000000 41 H 4.512893 6.280624 4.763951 2.499279 4.299120 42 H 6.394335 7.165994 4.506907 5.345082 4.650381 43 H 6.815525 5.597802 6.651787 8.332732 9.349439 44 H 7.243976 8.325551 3.662835 4.643128 7.106306 45 H 8.006206 6.744007 7.448492 9.301550 11.179310 46 H 5.512014 4.904843 4.403120 6.012823 9.491003 47 H 9.735795 8.533605 8.816942 10.742530 13.282966 48 H 7.831917 7.186470 6.469928 8.079868 11.919368 41 42 43 44 45 41 H 0.000000 42 H 6.218145 0.000000 43 H 10.473864 7.599478 0.000000 44 H 5.770085 4.166131 9.284166 0.000000 45 H 11.648174 9.198040 2.251861 10.071934 0.000000 46 H 8.475833 8.014666 4.792886 7.463493 4.296649 47 H 13.195885 11.100586 4.700403 11.252829 2.452523 48 H 10.517524 10.164241 6.342914 9.008637 4.958746 46 47 48 46 H 0.000000 47 H 4.956834 0.000000 48 H 2.480078 4.305041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758138 0.0624614 0.0596472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8242213033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000005 -0.000016 0.000001 Rot= 1.000000 -0.000028 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2917 1148. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043649 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011145 -0.000004779 0.000019923 2 9 0.000003819 -0.000003098 0.000003677 3 9 0.000017370 0.000003898 0.000004385 4 8 -0.000002266 0.000011091 0.000012757 5 7 0.000028385 -0.000007656 -0.000013540 6 7 -0.000005875 -0.000001371 -0.000011554 7 7 -0.000001947 -0.000004905 0.000008356 8 7 -0.000010823 0.000005131 0.000017682 9 7 0.000012753 0.000006439 -0.000009643 10 6 -0.000009389 0.000017459 -0.000020063 11 6 0.000000890 -0.000016731 -0.000002042 12 6 -0.000006791 0.000000314 0.000019713 13 6 0.000009127 -0.000002043 0.000026445 14 6 0.000001649 0.000004688 -0.000000454 15 6 -0.000003518 0.000001296 -0.000016339 16 6 -0.000007053 0.000003052 -0.000020450 17 6 -0.000007796 -0.000000836 -0.000007673 18 6 0.000007822 -0.000003028 0.000004375 19 6 0.000015776 -0.000001649 0.000011533 20 6 0.000014964 0.000007435 -0.000000125 21 6 -0.000019051 0.000008216 0.000004817 22 6 -0.000004070 -0.000001089 -0.000010873 23 6 -0.000032505 -0.000004465 -0.000006245 24 6 -0.000001692 0.000001600 0.000000022 25 6 0.000005025 -0.000006907 0.000002084 26 6 -0.000006200 -0.000006798 0.000006466 27 6 0.000002544 0.000001374 -0.000002955 28 6 0.000017350 0.000002512 -0.000002103 29 6 -0.000005969 0.000003617 -0.000009705 30 6 -0.000000873 0.000000806 -0.000002373 31 6 -0.000017009 -0.000004370 0.000014801 32 1 -0.000005333 0.000003492 -0.000004345 33 1 0.000000548 -0.000005631 -0.000003533 34 1 0.000003848 0.000000916 -0.000000690 35 1 0.000001129 0.000001683 -0.000003793 36 1 0.000002135 0.000001428 -0.000002092 37 1 -0.000000025 0.000002004 -0.000002366 38 1 -0.000002458 -0.000008696 0.000000055 39 1 -0.000002661 0.000003429 -0.000000889 40 1 -0.000003550 -0.000000869 -0.000003307 41 1 -0.000002029 0.000003315 0.000000295 42 1 0.000006179 -0.000007778 0.000001670 43 1 -0.000002107 -0.000006105 -0.000000570 44 1 0.000000926 0.000000321 0.000006708 45 1 -0.000000269 0.000000150 -0.000007384 46 1 -0.000001065 0.000001652 0.000000859 47 1 -0.000001523 -0.000001188 -0.000003771 48 1 0.000000462 0.000002676 0.000002259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032505 RMS 0.000008634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018262 RMS 0.000004160 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.07D-08 DEPred=-1.97D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.02D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00017 0.00197 0.00355 0.00485 0.00563 Eigenvalues --- 0.00808 0.00999 0.01288 0.01323 0.01516 Eigenvalues --- 0.01751 0.01802 0.01894 0.02006 0.02062 Eigenvalues --- 0.02074 0.02135 0.02141 0.02173 0.02177 Eigenvalues --- 0.02181 0.02183 0.02201 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02405 0.02491 0.02522 0.02901 0.03887 Eigenvalues --- 0.04603 0.04901 0.04946 0.05499 0.05615 Eigenvalues --- 0.05694 0.05764 0.05845 0.06033 0.06494 Eigenvalues --- 0.06817 0.08108 0.08712 0.09370 0.12588 Eigenvalues --- 0.14493 0.15787 0.15966 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16049 0.16064 0.16269 0.16691 0.17129 Eigenvalues --- 0.17914 0.18816 0.20548 0.21979 0.22330 Eigenvalues --- 0.22628 0.23127 0.23435 0.23996 0.24123 Eigenvalues --- 0.24225 0.24651 0.24753 0.25005 0.25010 Eigenvalues --- 0.25070 0.25354 0.25784 0.25911 0.26378 Eigenvalues --- 0.27115 0.27916 0.29015 0.29588 0.31389 Eigenvalues --- 0.32074 0.33182 0.33834 0.34437 0.34469 Eigenvalues --- 0.34521 0.34689 0.34825 0.35062 0.35194 Eigenvalues --- 0.35395 0.35407 0.35454 0.35490 0.35517 Eigenvalues --- 0.35582 0.35648 0.35871 0.35907 0.36237 Eigenvalues --- 0.36631 0.41252 0.41697 0.42411 0.42887 Eigenvalues --- 0.43143 0.43943 0.45371 0.45667 0.46474 Eigenvalues --- 0.46746 0.47285 0.47515 0.47644 0.47808 Eigenvalues --- 0.48105 0.48776 0.49295 0.51265 0.52441 Eigenvalues --- 0.53352 0.55046 0.56869 0.58172 0.61362 Eigenvalues --- 0.63554 0.65187 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.40297367D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45906 -0.02342 -0.43564 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00192291 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30150 0.00002 -0.00005 0.00007 0.00002 3.30152 R2 3.23273 -0.00001 0.00000 -0.00001 -0.00001 3.23272 R3 2.55195 0.00001 -0.00001 0.00002 0.00001 2.55196 R4 2.53077 -0.00002 -0.00000 -0.00004 -0.00004 2.53073 R5 2.65383 -0.00001 0.00002 -0.00003 -0.00002 2.65382 R6 1.84544 -0.00001 0.00001 -0.00001 -0.00001 1.84544 R7 2.55026 -0.00001 0.00001 -0.00002 -0.00001 2.55025 R8 2.73650 -0.00001 -0.00001 -0.00002 -0.00003 2.73647 R9 2.53389 0.00001 0.00000 0.00003 0.00003 2.53391 R10 2.45346 0.00000 0.00001 -0.00001 0.00000 2.45347 R11 2.60103 0.00001 -0.00000 0.00002 0.00001 2.60104 R12 2.49970 0.00000 0.00001 -0.00000 0.00001 2.49971 R13 2.50104 -0.00000 -0.00000 -0.00001 -0.00001 2.50103 R14 2.55590 0.00001 -0.00001 0.00002 0.00001 2.55591 R15 2.19704 0.00002 0.00000 0.00001 0.00001 2.19705 R16 2.94779 0.00001 -0.00001 0.00003 0.00003 2.94781 R17 2.92111 0.00000 0.00002 0.00000 0.00002 2.92113 R18 2.89778 -0.00001 0.00002 -0.00003 -0.00000 2.89778 R19 2.89053 -0.00001 0.00001 -0.00002 -0.00000 2.89053 R20 2.84337 -0.00000 0.00001 -0.00000 0.00001 2.84337 R21 2.06806 -0.00000 -0.00001 0.00000 -0.00001 2.06805 R22 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05974 -0.00000 -0.00000 -0.00001 -0.00001 2.05972 R24 2.63647 -0.00001 0.00003 -0.00003 -0.00000 2.63647 R25 2.63851 0.00001 -0.00001 0.00002 0.00001 2.63852 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06548 -0.00000 -0.00000 -0.00000 -0.00001 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R29 2.61654 -0.00001 -0.00002 -0.00001 -0.00002 2.61652 R30 2.62891 -0.00001 0.00001 -0.00002 -0.00000 2.62891 R31 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00001 -0.00001 0.00000 2.59446 R33 2.77714 -0.00000 0.00003 -0.00001 0.00002 2.77716 R34 2.62016 0.00001 0.00002 0.00001 0.00003 2.62019 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61851 0.00001 -0.00001 0.00002 0.00000 2.61852 R37 2.04868 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00001 2.04319 R39 2.04217 -0.00000 -0.00001 0.00000 -0.00001 2.04216 R40 2.65095 0.00000 0.00002 -0.00000 0.00002 2.65096 R41 2.65000 0.00000 0.00002 0.00000 0.00002 2.65002 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61613 0.00001 -0.00001 0.00002 0.00000 2.61613 R44 2.05020 -0.00001 -0.00000 -0.00001 -0.00001 2.05019 R45 2.61786 -0.00000 -0.00001 -0.00000 -0.00001 2.61785 R46 2.04872 -0.00000 -0.00001 0.00000 -0.00001 2.04871 R47 2.65009 -0.00000 0.00001 -0.00000 0.00001 2.65010 R48 2.04982 -0.00000 0.00000 -0.00001 -0.00000 2.04982 R49 2.64786 0.00000 -0.00000 0.00001 0.00000 2.64786 R50 2.05008 -0.00000 0.00000 -0.00001 -0.00000 2.05008 R51 2.69926 -0.00001 -0.00001 -0.00001 -0.00002 2.69924 A1 1.56369 -0.00000 0.00001 -0.00002 -0.00001 1.56368 A2 1.86944 -0.00000 -0.00003 0.00000 -0.00003 1.86941 A3 2.09758 0.00001 0.00001 0.00002 0.00003 2.09761 A4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91092 A5 2.27398 -0.00001 -0.00001 -0.00003 -0.00004 2.27394 A6 1.95571 -0.00000 -0.00000 0.00001 0.00001 1.95572 A7 1.79346 -0.00000 -0.00001 -0.00001 -0.00002 1.79344 A8 1.79143 -0.00001 -0.00000 -0.00002 -0.00002 1.79141 A9 1.87372 0.00000 -0.00002 0.00002 0.00001 1.87372 A10 1.90493 -0.00000 -0.00002 -0.00001 -0.00002 1.90491 A11 1.93166 -0.00000 -0.00000 0.00003 0.00003 1.93169 A12 1.91960 -0.00001 0.00001 -0.00003 -0.00003 1.91957 A13 1.90851 -0.00000 0.00002 -0.00004 -0.00002 1.90849 A14 1.92477 0.00001 0.00001 0.00003 0.00004 1.92482 A15 1.94153 0.00001 0.00000 0.00002 0.00003 1.94156 A16 1.96954 -0.00000 0.00001 -0.00002 -0.00000 1.96954 A17 1.85544 -0.00001 -0.00001 -0.00005 -0.00006 1.85538 A18 1.92026 -0.00001 0.00001 -0.00003 -0.00003 1.92023 A19 1.90064 0.00000 0.00000 0.00003 0.00003 1.90067 A20 1.87292 0.00001 -0.00003 0.00005 0.00003 1.87294 A21 1.94434 -0.00001 0.00001 -0.00004 -0.00003 1.94431 A22 1.89331 0.00001 0.00001 0.00002 0.00003 1.89334 A23 1.87761 0.00000 -0.00001 0.00001 0.00000 1.87761 A24 1.89608 -0.00000 -0.00002 -0.00004 -0.00006 1.89602 A25 1.94570 0.00001 0.00001 0.00003 0.00004 1.94575 A26 1.90587 -0.00000 0.00000 0.00001 0.00002 1.90589 A27 2.14693 0.00001 -0.00002 0.00002 0.00001 2.14694 A28 2.10635 -0.00000 0.00001 -0.00000 0.00000 2.10636 A29 2.02989 -0.00000 0.00001 -0.00002 -0.00001 2.02988 A30 1.92493 0.00000 0.00000 0.00000 0.00000 1.92494 A31 1.93068 0.00000 -0.00002 0.00002 -0.00000 1.93067 A32 1.92013 -0.00000 -0.00000 -0.00002 -0.00002 1.92011 A33 1.89962 -0.00000 -0.00000 0.00001 0.00001 1.89962 A34 1.89650 0.00000 0.00002 -0.00001 0.00001 1.89651 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98257 -0.00000 0.00001 -0.00001 -0.00000 1.98256 A37 2.10918 0.00001 -0.00002 0.00004 0.00002 2.10919 A38 2.19114 -0.00001 0.00001 -0.00003 -0.00001 2.19113 A39 2.08246 -0.00001 0.00001 -0.00002 -0.00002 2.08244 A40 2.04280 -0.00000 0.00001 -0.00000 0.00001 2.04280 A41 2.15793 0.00001 -0.00001 0.00002 0.00001 2.15794 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05631 0.00000 -0.00001 0.00001 0.00000 2.05631 A44 2.09290 -0.00000 0.00001 -0.00001 -0.00000 2.09289 A45 2.00063 0.00000 -0.00001 -0.00001 -0.00002 2.00062 A46 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20551 -0.00000 0.00001 0.00001 0.00002 2.20553 A48 2.04864 0.00000 0.00000 0.00000 0.00001 2.04865 A49 2.11054 0.00000 0.00001 0.00002 0.00004 2.11058 A50 2.12400 -0.00001 -0.00002 -0.00003 -0.00004 2.12395 A51 2.06658 0.00000 -0.00001 0.00001 0.00001 2.06659 A52 2.12158 0.00000 0.00000 0.00000 0.00001 2.12159 A53 2.09502 -0.00000 0.00000 -0.00002 -0.00001 2.09501 A54 1.92690 0.00000 0.00000 0.00001 0.00001 1.92691 A55 2.14401 -0.00001 0.00002 -0.00005 -0.00004 2.14397 A56 2.21225 0.00001 -0.00002 0.00004 0.00002 2.21227 A57 1.92214 0.00001 -0.00000 0.00003 0.00002 1.92216 A58 2.10685 -0.00001 -0.00004 -0.00003 -0.00007 2.10679 A59 2.25419 0.00000 0.00004 0.00001 0.00004 2.25423 A60 2.06896 0.00000 -0.00001 0.00002 0.00000 2.06896 A61 2.08486 0.00000 0.00001 0.00001 0.00002 2.08487 A62 2.12936 -0.00001 0.00001 -0.00002 -0.00002 2.12935 A63 2.12521 0.00000 0.00003 -0.00000 0.00003 2.12523 A64 2.08517 -0.00000 -0.00001 -0.00001 -0.00002 2.08515 A65 2.07281 0.00000 -0.00002 0.00001 -0.00001 2.07280 A66 2.00203 0.00001 0.00001 0.00002 0.00003 2.00206 A67 2.12296 -0.00000 -0.00002 -0.00001 -0.00003 2.12293 A68 2.15819 -0.00000 0.00001 -0.00001 0.00000 2.15819 A69 2.10943 -0.00000 0.00000 -0.00000 0.00000 2.10944 A70 2.10163 -0.00000 0.00006 -0.00001 0.00005 2.10168 A71 2.07211 0.00000 -0.00006 0.00001 -0.00005 2.07206 A72 2.11013 0.00000 0.00001 0.00000 0.00001 2.11014 A73 2.07345 -0.00000 -0.00001 -0.00002 -0.00002 2.07343 A74 2.09961 0.00000 -0.00001 0.00001 0.00001 2.09962 A75 2.09101 -0.00000 0.00001 -0.00001 -0.00000 2.09101 A76 2.09902 0.00000 -0.00001 0.00001 0.00000 2.09902 A77 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A78 2.09026 -0.00000 0.00000 -0.00001 -0.00001 2.09025 A79 2.10013 0.00000 -0.00001 0.00002 0.00000 2.10013 A80 2.09279 0.00000 0.00001 -0.00001 0.00001 2.09280 A81 2.09272 0.00001 -0.00001 0.00002 0.00001 2.09273 A82 2.09456 -0.00001 0.00000 -0.00002 -0.00002 2.09454 A83 2.09591 0.00000 0.00001 0.00000 0.00001 2.09592 A84 3.14138 0.00001 0.00005 0.00004 0.00009 3.14147 A85 3.14136 0.00000 0.00001 0.00002 0.00003 3.14139 D1 0.00669 0.00000 0.00003 -0.00004 -0.00001 0.00668 D2 3.12343 -0.00000 0.00004 -0.00001 0.00003 3.12346 D3 -0.00416 -0.00000 0.00001 0.00004 0.00005 -0.00411 D4 3.13554 0.00000 0.00036 0.00003 0.00039 3.13593 D5 -2.80936 -0.00000 -0.00018 -0.00014 -0.00032 -2.80968 D6 -0.72930 -0.00001 -0.00019 -0.00017 -0.00036 -0.72966 D7 1.39210 0.00000 -0.00019 -0.00012 -0.00031 1.39179 D8 3.10513 -0.00000 -0.00016 0.00005 -0.00011 3.10502 D9 0.00017 0.00000 -0.00003 0.00008 0.00005 0.00022 D10 -0.98547 0.00000 -0.00000 0.00009 0.00009 -0.98538 D11 1.10074 -0.00000 -0.00001 0.00003 0.00001 1.10075 D12 -3.12285 0.00000 -0.00001 0.00006 0.00005 -3.12279 D13 2.11084 0.00000 -0.00016 0.00005 -0.00011 2.11073 D14 -2.08613 -0.00001 -0.00018 -0.00001 -0.00019 -2.08632 D15 -0.02653 -0.00000 -0.00017 0.00002 -0.00015 -0.02668 D16 -0.00534 -0.00000 0.00001 -0.00007 -0.00006 -0.00540 D17 -3.13957 -0.00000 0.00006 -0.00007 -0.00001 -3.13958 D18 -3.10542 0.00000 0.00016 -0.00003 0.00013 -3.10529 D19 0.04353 0.00000 0.00020 -0.00003 0.00017 0.04371 D20 -0.00720 -0.00000 -0.00007 0.00003 -0.00004 -0.00723 D21 -3.12256 -0.00000 -0.00008 -0.00000 -0.00008 -3.12264 D22 0.00394 0.00000 0.00008 -0.00000 0.00008 0.00402 D23 -3.13542 0.00000 -0.00009 -0.00002 -0.00010 -3.13552 D24 0.00510 -0.00000 0.00004 -0.00007 -0.00003 0.00507 D25 -3.14134 -0.00000 -0.00000 -0.00002 -0.00003 -3.14136 D26 0.00784 0.00000 0.00001 0.00002 0.00003 0.00787 D27 -3.14147 0.00000 -0.00003 0.00002 -0.00002 -3.14148 D28 -0.00819 -0.00000 -0.00003 0.00003 0.00000 -0.00819 D29 3.13836 -0.00000 0.00001 -0.00002 -0.00001 3.13835 D30 -0.92264 0.00000 0.00011 -0.00013 -0.00002 -0.92267 D31 1.24543 -0.00000 0.00013 -0.00017 -0.00004 1.24539 D32 -2.98932 -0.00000 0.00010 -0.00015 -0.00004 -2.98936 D33 -2.99327 0.00000 0.00013 -0.00012 0.00002 -2.99325 D34 -0.82520 -0.00000 0.00016 -0.00016 0.00000 -0.82519 D35 1.22324 0.00000 0.00013 -0.00013 -0.00000 1.22324 D36 1.17386 0.00000 0.00011 -0.00011 -0.00000 1.17386 D37 -2.94125 -0.00000 0.00013 -0.00015 -0.00002 -2.94126 D38 -0.89281 -0.00000 0.00010 -0.00013 -0.00002 -0.89283 D39 1.16691 -0.00000 0.00006 0.00008 0.00014 1.16705 D40 -0.91766 0.00000 0.00006 0.00010 0.00016 -0.91749 D41 -3.01860 0.00000 0.00006 0.00009 0.00015 -3.01845 D42 -3.06495 0.00000 0.00004 0.00008 0.00012 -3.06483 D43 1.13368 0.00000 0.00003 0.00011 0.00014 1.13382 D44 -0.96727 0.00000 0.00003 0.00010 0.00013 -0.96714 D45 -0.95866 -0.00000 0.00007 0.00003 0.00010 -0.95856 D46 -3.04322 -0.00000 0.00007 0.00005 0.00012 -3.04311 D47 1.13901 -0.00000 0.00007 0.00004 0.00011 1.13912 D48 -3.09468 0.00000 0.00005 0.00004 0.00010 -3.09459 D49 0.05112 0.00000 0.00003 0.00013 0.00016 0.05128 D50 1.12789 -0.00000 0.00006 0.00002 0.00009 1.12798 D51 -2.00949 -0.00000 0.00003 0.00011 0.00015 -2.00934 D52 -0.98502 0.00000 0.00004 0.00007 0.00011 -0.98491 D53 2.16079 0.00000 0.00001 0.00016 0.00017 2.16096 D54 1.12651 0.00000 0.00017 0.00001 0.00018 1.12668 D55 -0.97596 -0.00000 0.00018 -0.00001 0.00017 -0.97579 D56 -3.06487 0.00000 0.00019 -0.00001 0.00018 -3.06470 D57 -1.06919 0.00000 0.00014 0.00004 0.00018 -1.06901 D58 3.11153 0.00000 0.00015 0.00002 0.00017 3.11170 D59 1.02261 0.00000 0.00016 0.00002 0.00018 1.02280 D60 -3.11741 -0.00000 0.00017 -0.00002 0.00014 -3.11727 D61 1.06331 -0.00000 0.00018 -0.00004 0.00013 1.06345 D62 -1.02560 -0.00000 0.00019 -0.00004 0.00014 -1.02546 D63 1.92360 -0.00000 0.00012 -0.00023 -0.00012 1.92349 D64 -1.24598 -0.00000 0.00013 -0.00020 -0.00007 -1.24605 D65 -2.17988 0.00000 0.00014 -0.00024 -0.00010 -2.17998 D66 0.93372 0.00000 0.00015 -0.00021 -0.00006 0.93367 D67 -0.11451 0.00000 0.00013 -0.00019 -0.00006 -0.11457 D68 2.99909 0.00000 0.00014 -0.00016 -0.00002 2.99908 D69 -0.00147 0.00000 -0.00004 0.00006 0.00003 -0.00144 D70 3.14096 0.00000 -0.00004 0.00008 0.00004 3.14100 D71 3.13608 -0.00000 -0.00001 -0.00002 -0.00003 3.13605 D72 -0.00468 0.00000 -0.00001 -0.00001 -0.00001 -0.00469 D73 3.14145 -0.00000 0.00003 -0.00007 -0.00003 3.14141 D74 0.00822 -0.00000 0.00003 -0.00007 -0.00004 0.00818 D75 0.00380 0.00000 0.00001 0.00001 0.00002 0.00382 D76 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D77 -3.13865 0.00000 0.00000 0.00001 0.00002 -3.13863 D78 0.00296 0.00000 -0.00000 0.00002 0.00002 0.00298 D79 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00213 D80 -3.13945 -0.00000 -0.00000 0.00001 0.00000 -3.13945 D81 -0.00050 -0.00000 0.00000 -0.00002 -0.00002 -0.00051 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13256 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D84 -0.00779 0.00000 0.00000 0.00000 0.00001 -0.00778 D85 0.00115 -0.00000 -0.00005 -0.00003 -0.00008 0.00107 D86 -3.13835 -0.00000 -0.00044 -0.00002 -0.00046 -3.13881 D87 3.14032 -0.00000 0.00013 -0.00001 0.00011 3.14044 D88 0.00082 -0.00000 -0.00026 -0.00000 -0.00027 0.00056 D89 -3.07091 -0.00000 -0.00324 0.00002 -0.00322 -3.07413 D90 0.07115 -0.00000 -0.00323 -0.00000 -0.00323 0.06792 D91 0.07320 -0.00000 -0.00342 0.00000 -0.00342 0.06978 D92 -3.06793 -0.00000 -0.00341 -0.00002 -0.00343 -3.07136 D93 -3.14151 -0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D94 0.00153 -0.00000 0.00001 -0.00000 0.00000 0.00153 D95 0.00007 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D96 -3.14008 -0.00000 0.00001 -0.00001 0.00000 -3.14008 D97 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14076 D98 -0.00230 0.00000 -0.00001 0.00001 0.00000 -0.00230 D99 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13807 -0.00000 -0.00001 -0.00001 -0.00001 3.13805 D101 -3.13807 -0.00000 -0.00018 -0.00002 -0.00020 -3.13828 D102 0.00885 -0.00000 -0.00043 -0.00003 -0.00046 0.00839 D103 0.00306 -0.00000 -0.00019 0.00000 -0.00019 0.00287 D104 -3.13320 -0.00000 -0.00044 -0.00001 -0.00045 -3.13366 D105 3.13875 0.00000 0.00015 0.00002 0.00017 3.13892 D106 -0.00114 0.00000 0.00011 0.00002 0.00013 -0.00100 D107 -0.00239 0.00000 0.00016 -0.00000 0.00016 -0.00223 D108 3.14091 0.00000 0.00012 0.00000 0.00012 3.14103 D109 -0.00163 -0.00000 0.00009 -0.00000 0.00009 -0.00154 D110 -3.14069 -0.00000 -0.00003 -0.00000 -0.00003 -3.14072 D111 3.13472 0.00000 0.00034 0.00001 0.00035 3.13507 D112 -0.00434 0.00000 0.00022 0.00001 0.00023 -0.00411 D113 0.00031 0.00000 -0.00003 0.00000 -0.00002 0.00028 D114 -3.14028 -0.00000 -0.00007 0.00000 -0.00007 -3.14034 D115 3.14017 0.00000 0.00001 0.00000 0.00001 3.14018 D116 -0.00042 -0.00000 -0.00003 -0.00000 -0.00003 -0.00045 D117 -0.00050 0.00000 0.00004 0.00000 0.00004 -0.00046 D118 -3.14118 0.00000 -0.00003 0.00001 -0.00001 -3.14120 D119 3.13856 0.00000 0.00016 0.00000 0.00016 3.13872 D120 -0.00212 0.00000 0.00010 0.00001 0.00011 -0.00201 D121 0.00116 -0.00000 -0.00007 -0.00001 -0.00008 0.00108 D122 -3.14134 -0.00000 -0.00001 -0.00001 -0.00002 -3.14136 D123 -3.14143 -0.00000 -0.00003 -0.00000 -0.00003 -3.14147 D124 -0.00075 -0.00000 0.00003 -0.00001 0.00002 -0.00073 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.012639 0.000006 NO RMS Displacement 0.001923 0.000004 NO Predicted change in Energy=-1.640838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750593 -1.702278 2.567867 2 9 0 -3.564859 -1.122807 1.734180 3 9 0 -6.998990 -1.095007 -1.438445 4 8 0 -0.862804 0.285014 -1.253463 5 7 0 -2.129922 2.033998 0.729619 6 7 0 1.549360 -1.022190 0.232686 7 7 0 -1.826740 2.735564 -0.382646 8 7 0 -3.507407 3.733850 0.737014 9 7 0 8.649240 0.934228 -1.675702 10 6 0 -1.553484 -0.210747 -0.135720 11 6 0 -0.885270 -1.563000 0.262074 12 6 0 -1.430290 0.801321 1.026187 13 6 0 -3.029075 -0.453632 -0.474945 14 6 0 -0.803544 -2.513633 -0.933457 15 6 0 0.478573 -1.383618 0.871759 16 6 0 -3.962374 -0.893728 0.464065 17 6 0 -3.506437 -0.243243 -1.770075 18 6 0 2.650021 -0.968283 1.057398 19 6 0 -5.297434 -1.116543 0.172364 20 6 0 -4.837903 -0.453378 -2.114117 21 6 0 -3.133544 2.639581 1.380769 22 6 0 2.402262 -1.305744 2.364942 23 6 0 -5.712365 -0.886970 -1.130569 24 6 0 3.945619 -0.567254 0.491397 25 6 0 -2.682679 3.742966 -0.334934 26 6 0 5.119525 -0.569343 1.259428 27 6 0 4.018564 -0.170027 -0.851516 28 6 0 6.329565 -0.184151 0.708084 29 6 0 5.223724 0.216814 -1.414564 30 6 0 6.388519 0.212470 -0.635742 31 6 0 7.634796 0.610276 -1.209150 32 1 0 -1.527732 -2.009881 1.027041 33 1 0 -0.372575 1.031246 1.178423 34 1 0 -1.846633 0.400656 1.950382 35 1 0 -0.147429 -2.100634 -1.701065 36 1 0 -1.794502 -2.674792 -1.365520 37 1 0 -0.404977 -3.480606 -0.615940 38 1 0 -1.062003 1.239104 -1.314342 39 1 0 -2.799406 0.087881 -2.522326 40 1 0 -5.985236 -1.456885 0.937173 41 1 0 -5.196102 -0.287021 -3.123738 42 1 0 -3.547074 2.259251 2.304540 43 1 0 3.085084 -1.340728 3.201819 44 1 0 -2.702876 4.506856 -1.100187 45 1 0 5.095234 -0.878733 2.299007 46 1 0 3.111793 -0.168698 -1.445745 47 1 0 7.231513 -0.190215 1.310630 48 1 0 5.269276 0.523511 -2.454165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433277 0.000000 3 F 8.745018 4.675422 0.000000 4 O 4.599450 4.267209 6.292174 0.000000 5 N 5.063228 3.610208 6.180534 2.932089 0.000000 6 N 2.560003 5.331027 8.710469 3.120250 4.808778 7 N 5.919679 4.731705 6.522282 2.773570 1.349536 8 N 7.143813 4.958301 6.343630 4.780209 2.187925 9 N 9.345997 12.846902 15.781039 9.543518 11.098892 10 C 3.852638 2.893787 5.668557 1.404339 2.473858 11 C 2.830570 3.088861 6.363046 2.390087 3.834860 12 C 3.660742 2.959714 6.378157 2.405290 1.448078 13 C 5.010360 2.369618 4.135205 2.417523 2.906502 14 C 3.915726 4.083570 6.375819 2.817506 5.020562 15 C 1.747089 4.142600 7.831621 3.016653 4.301692 16 C 5.224155 1.350439 3.589024 3.734524 3.464099 17 C 6.250506 3.613425 3.610181 2.744948 3.650902 18 C 2.535368 6.253530 9.967382 4.387570 5.654112 19 C 6.531473 2.332621 2.343174 4.864493 4.502174 20 C 7.396756 4.108304 2.353406 4.133686 4.648337 21 C 5.945373 3.803484 6.069332 4.199932 1.340890 22 C 1.710681 6.003154 10.143654 5.126795 5.862496 23 C 7.490859 3.588061 1.339206 4.990680 4.982594 24 C 3.975952 7.632852 11.125973 5.185733 6.613279 25 C 7.061464 5.360523 6.576798 4.014109 2.087913 26 C 4.699268 8.714943 12.426313 6.544677 7.720917 27 C 4.971881 8.068576 11.071882 4.918981 6.720237 28 C 6.073585 9.991676 13.530988 7.469803 8.745489 29 C 6.289004 9.431244 12.292932 6.089041 7.872470 30 C 6.761330 10.318393 13.475134 7.277948 8.817370 31 C 8.185720 11.708930 14.734594 8.503938 10.056616 32 H 2.767585 2.331701 6.070443 3.302934 4.099274 33 H 3.265610 3.890950 7.434940 2.590609 2.072488 34 H 3.398411 2.306509 6.345702 3.353493 2.058718 35 H 4.380515 4.943266 6.929946 2.530499 5.189767 36 H 4.784853 3.892423 5.439461 3.105007 5.164766 37 H 3.825497 4.589895 7.060354 3.846549 5.932691 38 H 5.196997 4.597433 6.380540 0.976562 2.439279 39 H 6.458887 4.491050 4.495613 2.323640 3.848471 40 H 6.934750 2.570029 2.608105 5.837157 5.205073 41 H 8.352275 5.192191 2.596817 4.754222 5.443982 42 H 5.850897 3.429860 6.097270 4.874659 2.130595 43 H 2.445907 6.813457 11.103197 6.170770 6.685569 44 H 7.995899 6.361584 7.067665 4.607961 3.129136 45 H 4.430171 8.681925 12.660394 7.033674 7.946689 46 H 4.902674 7.456536 10.153130 4.005028 6.087664 47 H 6.772688 10.844850 14.521821 8.504022 9.639563 48 H 7.112906 9.914360 12.416185 6.253077 8.195498 6 7 8 9 10 6 N 0.000000 7 N 5.088949 0.000000 8 N 6.960256 2.252744 0.000000 9 N 7.607747 10.708079 12.706028 0.000000 10 C 3.228282 2.969241 4.487686 10.381623 0.000000 11 C 2.494146 4.447435 5.929400 10.044800 1.559916 12 C 3.582339 2.425547 3.605241 10.436225 1.545796 13 C 4.667554 3.409560 4.385505 11.821633 1.533438 14 C 3.020008 5.376280 7.009450 10.089291 2.549917 15 C 1.298318 4.884226 6.488041 8.866891 2.553409 16 C 5.518084 4.295301 4.657894 12.921797 2.574676 17 C 5.493532 3.690479 4.701358 12.212937 2.546801 18 C 1.376412 5.986117 7.754135 6.861488 4.434732 19 C 6.847710 5.214641 5.200898 14.217268 3.864264 20 C 6.828482 4.715342 5.237561 13.565422 3.841918 21 C 6.054441 2.196948 1.323487 12.291633 3.594537 22 C 2.313949 6.462652 7.935480 7.769750 4.806273 23 C 7.389817 5.364720 5.449924 14.486877 4.329352 24 C 2.452744 6.707658 8.608566 5.392107 5.546216 25 C 6.398363 1.322787 1.352528 11.751555 4.116626 26 C 3.742371 7.865711 9.654758 4.830590 6.826718 27 C 2.828187 6.544453 8.625770 4.831337 5.617984 28 C 4.876338 8.731537 10.588559 3.509144 7.928126 29 C 4.213017 7.557645 9.655645 3.509564 6.910051 30 C 5.069124 8.597706 10.593108 2.591005 7.968975 31 C 6.463464 9.732452 11.734264 1.162631 9.287133 32 H 3.327917 4.959422 6.082242 10.933588 2.142325 33 H 2.967297 2.730610 4.162461 9.463011 2.159645 34 H 4.062971 3.300789 3.916710 11.117397 2.193529 35 H 2.789539 5.286504 7.160648 9.305504 2.828245 36 H 4.057926 5.499002 6.958835 11.054093 2.764419 37 H 3.253215 6.380957 7.968936 10.128805 3.498808 38 H 3.784966 1.921529 4.051150 9.722745 1.932038 39 H 5.266319 3.540415 4.941422 11.511063 2.708762 40 H 7.579934 6.050755 5.755295 15.056972 4.726984 41 H 7.570160 5.291711 5.824474 13.974325 4.711977 42 H 6.405785 3.226048 2.152475 12.897600 4.003768 43 H 3.357926 7.320557 8.676839 7.741154 5.825147 44 H 7.101297 2.102369 2.149445 11.914924 4.950462 45 H 4.106517 8.256399 9.885402 5.631705 7.111931 46 H 2.446789 5.827009 7.987999 5.650897 4.845901 47 H 5.843031 9.668470 11.447783 3.491775 8.903288 48 H 4.842121 7.716075 9.875225 3.492685 7.243230 11 12 13 14 15 11 C 0.000000 12 C 2.543802 0.000000 13 C 2.523844 2.526740 0.000000 14 C 1.529600 3.901530 3.067055 0.000000 15 C 1.504647 2.905437 3.870669 2.485873 0.000000 16 C 3.155518 3.098487 1.395160 3.815150 4.486448 17 C 3.569580 3.636011 1.396245 3.627703 4.915287 18 C 3.672126 4.447629 5.904664 4.275361 2.218592 19 C 4.435601 4.400229 2.450288 4.834227 5.824323 20 C 4.743506 4.800792 2.441054 4.681310 6.168121 21 C 4.895703 2.531009 3.608678 6.110660 5.430710 22 C 3.911024 4.573887 6.187930 4.755589 2.436440 23 C 5.069252 5.083117 2.796010 5.175076 6.525618 24 C 4.937772 5.573095 7.042235 5.326645 3.582113 25 C 5.633859 3.474824 4.213197 6.560061 6.142596 26 C 6.167628 6.695760 8.331933 6.608460 4.727765 27 C 5.218050 5.844595 7.063388 5.362082 4.119953 28 C 7.358940 7.828646 9.436966 7.681301 5.974916 29 C 6.580172 7.111597 8.333130 6.634362 5.505008 30 C 7.540980 8.015144 9.442490 7.697145 6.304564 31 C 8.915109 9.338577 10.741932 9.002244 7.714747 32 H 1.094365 2.812890 2.632850 2.149830 2.107505 33 H 2.798690 1.093071 3.463449 4.148727 2.578772 34 H 2.762344 1.089959 2.830227 4.230560 3.123082 35 H 2.165034 4.183895 3.538342 1.090998 2.743249 36 H 2.170678 4.235123 2.692739 1.093000 3.440845 37 H 2.163054 4.699228 4.008533 1.093028 2.718689 38 H 3.219955 2.409432 2.727510 3.780860 3.745809 39 H 3.760613 3.869809 2.130201 3.643603 4.942699 40 H 5.145548 5.084776 3.426292 5.609448 6.464555 41 H 5.628065 5.708564 3.426349 5.389777 7.026269 42 H 5.085909 2.870631 3.918367 6.386862 5.615086 43 H 4.945222 5.450720 7.189469 5.796347 3.496415 44 H 6.480941 4.457794 5.010367 7.274787 6.979103 45 H 6.354821 6.857486 8.595342 6.922232 4.858550 46 H 4.564783 5.261360 6.223657 4.592496 3.712238 47 H 8.298565 8.723009 10.418125 8.660042 6.871610 48 H 7.043431 7.554748 8.586894 6.958156 6.135939 16 17 18 19 20 16 C 0.000000 17 C 2.371158 0.000000 18 C 6.639380 6.813388 0.000000 19 C 1.384601 2.782695 7.997956 0.000000 20 C 2.758166 1.391159 8.148167 2.424655 0.000000 21 C 3.743205 4.286904 6.824286 4.500126 4.968447 22 C 6.655200 7.289719 1.372930 8.008028 8.556196 23 C 2.367566 2.385261 8.644264 1.386544 1.385659 24 C 7.914776 7.794381 1.469611 9.264854 9.162528 25 C 4.875956 4.316025 7.250664 5.541581 5.041804 26 C 9.122429 9.148303 2.509665 10.487810 10.514020 27 C 8.120952 7.581210 2.480741 9.419768 8.950500 28 C 10.319257 10.143555 3.778351 11.676620 11.521703 29 C 9.441766 8.749500 3.760186 10.723383 10.108158 30 C 10.467772 9.970183 4.270512 11.789012 11.342906 31 C 11.813384 11.187949 5.698866 13.119949 12.550639 32 H 2.736827 3.854885 4.305748 3.967263 4.821494 33 H 4.135516 4.487656 3.626134 5.466205 5.743177 34 H 2.891527 4.124482 4.784486 4.167885 5.118322 35 H 4.549529 3.838958 4.088650 5.567829 4.988448 36 H 3.349513 3.001135 5.341955 4.130830 3.841532 37 H 4.529175 4.629427 4.294746 5.490569 5.573103 38 H 4.015452 2.894875 4.927152 5.069343 4.214446 39 H 3.351803 1.084167 6.605010 3.866799 2.148271 40 H 2.152428 3.866078 8.649904 1.083437 3.410831 41 H 3.842201 2.165476 8.916706 3.400391 1.084120 42 H 3.674384 4.781905 7.097628 4.359578 5.343138 43 H 7.573755 8.329007 2.219581 8.915967 9.582290 44 H 5.761903 4.863939 7.955239 6.322479 5.494572 45 H 9.241618 9.536772 2.743844 10.610688 10.877675 46 H 7.363212 6.626592 2.668013 8.615787 7.982821 47 H 11.247876 11.171263 4.653987 12.614604 12.548663 48 H 9.785091 8.835668 4.627853 11.011076 10.159971 21 22 23 24 25 21 C 0.000000 22 C 6.868722 0.000000 23 C 5.039215 8.845402 0.000000 24 C 7.822360 2.537221 9.798451 0.000000 25 C 2.089108 7.657377 5.590021 7.949537 0.000000 26 C 8.855793 3.024560 11.096973 1.402829 9.056068 27 C 8.001852 3.774637 9.761293 1.402329 7.777211 28 C 9.898303 4.407592 12.201749 2.424236 9.885882 29 C 9.139344 4.956158 10.995318 2.425078 8.724136 30 C 10.031295 5.215297 12.160798 2.801102 9.738661 31 C 11.259792 6.620021 13.431107 4.229476 10.817961 32 H 4.931658 4.210777 4.840182 5.685566 6.023630 33 H 3.201662 3.816945 6.125712 4.655534 3.870433 34 H 2.644501 4.597474 5.108240 6.051088 4.134329 35 H 6.394077 4.864688 5.724243 4.889906 6.514711 36 H 6.130065 5.779573 4.312906 6.390527 6.560379 37 H 6.992040 4.636408 5.929600 5.351776 7.579372 38 H 3.676444 5.658137 5.116622 5.621379 3.139292 39 H 4.675144 7.272203 3.372336 7.416676 4.261215 40 H 5.010984 8.509494 2.162133 9.980582 6.289959 41 H 5.754105 9.428602 2.144572 9.834571 5.507769 42 H 1.081208 6.935953 5.136843 8.210790 3.148874 43 H 7.604632 1.080663 9.816852 2.947061 8.462839 44 H 3.134858 8.476784 6.176674 8.513649 1.081457 45 H 8.996360 2.727413 11.338706 2.164737 9.423039 46 H 7.408094 4.039511 8.858951 2.146307 7.078907 47 H 10.744630 5.067312 13.190485 3.407404 10.792080 48 H 9.475857 5.898283 11.150686 3.408544 8.836833 26 27 28 29 30 26 C 0.000000 27 C 2.414053 0.000000 28 C 1.384396 2.788060 0.000000 29 C 2.789110 1.385309 2.426786 0.000000 30 C 2.411067 2.410301 1.402373 1.401190 0.000000 31 C 3.716446 3.716707 2.451638 2.451587 1.428374 32 H 6.805526 6.138032 8.072927 7.516766 8.388726 33 H 5.721154 4.984556 6.827671 6.221369 7.047977 34 H 7.067225 6.525093 8.290689 7.832407 8.633723 35 H 6.232990 4.669526 7.171357 5.856785 7.014555 36 H 7.689410 6.350573 8.746633 7.590736 8.708082 37 H 6.520167 5.530203 7.614048 6.781666 7.732451 38 H 6.935853 5.292638 7.794302 6.369104 7.551474 39 H 8.800174 7.024445 9.687500 8.100269 9.380442 40 H 11.144832 10.243603 12.382514 11.574658 12.584539 41 H 11.211780 9.491404 12.146376 10.571088 11.859303 42 H 9.176227 8.549910 10.298878 9.743212 10.561751 43 H 2.916654 4.321047 4.252417 5.320781 5.296412 44 H 9.619019 8.192241 10.337329 9.018552 10.065333 45 H 1.084914 3.404009 2.130037 3.873932 3.387634 46 H 3.392560 1.084132 3.872115 2.147054 3.396811 47 H 2.146358 3.872767 1.084716 3.409336 2.158971 48 H 3.873955 2.147967 3.409518 1.084854 2.157803 31 32 33 34 35 31 C 0.000000 32 H 9.788652 0.000000 33 H 8.366344 3.256648 0.000000 34 H 9.996203 2.600950 1.779442 0.000000 35 H 8.255546 3.058764 4.260377 4.740971 0.000000 36 H 9.986380 2.497523 4.714683 4.522864 1.776259 37 H 9.040198 2.474470 4.855677 4.871198 1.774303 38 H 8.720138 4.031734 2.594685 3.460789 3.484228 39 H 10.529478 4.314600 4.524930 4.583745 3.535117 40 H 13.942206 4.492573 6.144181 4.648127 6.438532 41 H 13.003951 5.801220 6.596425 6.118703 5.549981 42 H 11.836358 4.892365 3.585190 2.543877 6.827229 43 H 6.630456 5.143491 4.655727 5.377764 5.921560 44 H 11.048197 6.955136 4.764686 5.186521 7.109872 45 H 4.579705 6.838207 5.899208 7.067382 6.706648 46 H 4.595686 5.570442 4.524041 6.036873 3.797380 47 H 2.674456 8.950753 7.702701 9.119821 8.195657 48 H 2.674561 8.045881 6.729336 8.369665 6.065805 36 37 38 39 40 36 H 0.000000 37 H 1.772565 0.000000 38 H 3.982179 4.816130 0.000000 39 H 3.159176 4.701244 2.408964 0.000000 40 H 4.934363 6.135706 6.047800 4.950146 0.000000 41 H 4.512612 6.280359 4.763795 2.499280 4.299105 42 H 6.394187 7.165748 4.506948 5.345324 4.650160 43 H 6.815473 5.597758 6.652035 8.332706 9.349482 44 H 7.243729 8.325526 3.662858 4.643182 7.105697 45 H 8.007687 6.746776 7.446683 9.300803 11.178804 46 H 5.509871 4.901529 4.406785 6.013912 9.491768 47 H 9.736726 8.535475 8.815659 10.741891 13.282559 48 H 7.830150 7.183953 6.472740 8.080721 11.920033 41 42 43 44 45 41 H 0.000000 42 H 6.218439 0.000000 43 H 10.473825 7.599374 0.000000 44 H 5.769938 4.166120 9.284502 0.000000 45 H 11.647656 9.194372 2.251491 10.068247 0.000000 46 H 8.476484 8.018734 4.793143 7.469310 4.296668 47 H 13.195401 11.098004 4.700335 11.250182 2.452476 48 H 10.518053 10.167896 6.343204 9.014183 4.958752 46 47 48 46 H 0.000000 47 H 4.956829 0.000000 48 H 2.480080 4.305050 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758183 0.0624562 0.0596490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8184012811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000003 -0.000072 0.000017 Rot= 1.000000 -0.000057 -0.000006 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2308 1070. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043651 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009534 -0.000005730 0.000010851 2 9 0.000002221 -0.000002928 0.000002684 3 9 0.000004746 0.000002471 0.000000685 4 8 -0.000006866 0.000008009 0.000007765 5 7 0.000010178 -0.000003661 -0.000004271 6 7 -0.000005848 -0.000004785 -0.000005027 7 7 -0.000006454 0.000003315 0.000013734 8 7 -0.000003457 0.000001898 0.000009513 9 7 0.000004588 0.000003215 -0.000001660 10 6 -0.000005366 0.000006220 -0.000010092 11 6 0.000001603 -0.000005333 -0.000003876 12 6 -0.000003684 -0.000004740 0.000008230 13 6 0.000006973 -0.000001123 0.000019117 14 6 0.000000270 0.000006799 0.000002491 15 6 -0.000002164 0.000002923 -0.000014382 16 6 0.000003604 0.000003772 -0.000014159 17 6 -0.000002996 0.000001158 -0.000002849 18 6 0.000010616 -0.000000097 0.000003016 19 6 -0.000000945 -0.000001417 -0.000001249 20 6 0.000008525 0.000005378 -0.000001720 21 6 -0.000004856 -0.000000903 0.000007140 22 6 -0.000004919 -0.000001488 -0.000008694 23 6 -0.000011328 -0.000003229 0.000005709 24 6 -0.000003783 -0.000000346 -0.000003187 25 6 0.000005543 -0.000001182 -0.000007303 26 6 -0.000005877 -0.000004019 -0.000000134 27 6 0.000000996 -0.000000994 0.000007380 28 6 0.000008995 0.000002961 -0.000008201 29 6 -0.000001081 0.000003643 -0.000006611 30 6 -0.000001578 -0.000001481 0.000006214 31 6 -0.000004407 0.000001668 -0.000001207 32 1 -0.000003455 -0.000001502 -0.000002660 33 1 0.000000457 -0.000002690 -0.000000761 34 1 0.000002291 -0.000001266 0.000001382 35 1 0.000000189 0.000001275 -0.000003454 36 1 0.000000155 0.000000235 -0.000003469 37 1 0.000001513 0.000000129 -0.000004191 38 1 0.000000999 -0.000004910 0.000000524 39 1 -0.000002816 0.000003425 -0.000001131 40 1 -0.000000074 -0.000000840 -0.000001450 41 1 -0.000000437 0.000003633 0.000001458 42 1 0.000003317 -0.000006995 0.000003470 43 1 -0.000001443 -0.000004563 -0.000000615 44 1 -0.000000848 0.000002214 0.000006766 45 1 -0.000000395 -0.000001680 -0.000003489 46 1 -0.000001689 0.000002049 -0.000001438 47 1 -0.000001070 -0.000001256 -0.000002941 48 1 0.000000523 0.000002771 0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019117 RMS 0.000005094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011350 RMS 0.000002387 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.83D-08 DEPred=-1.64D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.83D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00164 0.00366 0.00468 0.00541 Eigenvalues --- 0.00812 0.00997 0.01305 0.01323 0.01511 Eigenvalues --- 0.01762 0.01802 0.01920 0.02017 0.02060 Eigenvalues --- 0.02074 0.02134 0.02141 0.02170 0.02178 Eigenvalues --- 0.02181 0.02186 0.02201 0.02212 0.02216 Eigenvalues --- 0.02238 0.02246 0.02269 0.02276 0.02287 Eigenvalues --- 0.02408 0.02490 0.02521 0.02901 0.03870 Eigenvalues --- 0.04626 0.04917 0.04927 0.05498 0.05611 Eigenvalues --- 0.05700 0.05789 0.05884 0.06076 0.06535 Eigenvalues --- 0.06876 0.08101 0.08932 0.09377 0.12572 Eigenvalues --- 0.14598 0.15841 0.15890 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16028 0.16073 0.16255 0.16710 0.17014 Eigenvalues --- 0.17832 0.18815 0.19811 0.21983 0.22309 Eigenvalues --- 0.22637 0.23064 0.23475 0.23741 0.24083 Eigenvalues --- 0.24233 0.24522 0.24702 0.24989 0.25017 Eigenvalues --- 0.25043 0.25385 0.25740 0.25896 0.26509 Eigenvalues --- 0.26656 0.27918 0.28897 0.29521 0.31019 Eigenvalues --- 0.32058 0.33018 0.33957 0.34433 0.34469 Eigenvalues --- 0.34517 0.34715 0.34816 0.35037 0.35190 Eigenvalues --- 0.35390 0.35406 0.35426 0.35489 0.35500 Eigenvalues --- 0.35567 0.35638 0.35857 0.35922 0.36137 Eigenvalues --- 0.36994 0.41248 0.41695 0.42416 0.42930 Eigenvalues --- 0.42981 0.44033 0.45237 0.45478 0.46419 Eigenvalues --- 0.46716 0.47139 0.47512 0.47646 0.47813 Eigenvalues --- 0.48316 0.48767 0.49271 0.51909 0.52979 Eigenvalues --- 0.53220 0.55684 0.56355 0.57307 0.61714 Eigenvalues --- 0.63973 0.67185 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.00537468D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31620 -0.04255 -0.27365 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086396 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30152 0.00001 0.00000 0.00003 0.00003 3.30155 R2 3.23272 -0.00001 -0.00000 -0.00001 -0.00001 3.23271 R3 2.55196 0.00000 0.00000 0.00001 0.00001 2.55197 R4 2.53073 -0.00001 -0.00001 -0.00000 -0.00002 2.53071 R5 2.65382 -0.00001 -0.00000 -0.00001 -0.00002 2.65380 R6 1.84544 -0.00001 -0.00000 -0.00001 -0.00001 1.84542 R7 2.55025 -0.00000 -0.00000 -0.00000 -0.00001 2.55025 R8 2.73647 -0.00000 -0.00001 0.00000 -0.00001 2.73646 R9 2.53391 0.00000 0.00001 0.00000 0.00001 2.53393 R10 2.45347 -0.00000 0.00000 -0.00001 -0.00000 2.45346 R11 2.60104 0.00001 0.00000 0.00001 0.00001 2.60105 R12 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55591 0.00001 0.00000 0.00001 0.00001 2.55592 R15 2.19705 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94781 0.00000 0.00001 0.00001 0.00002 2.94783 R17 2.92113 -0.00000 0.00001 0.00000 0.00001 2.92114 R18 2.89778 -0.00001 0.00000 -0.00002 -0.00002 2.89776 R19 2.89053 -0.00000 0.00000 -0.00001 -0.00001 2.89051 R20 2.84337 -0.00000 0.00000 -0.00001 -0.00000 2.84337 R21 2.06805 0.00000 -0.00000 0.00000 0.00000 2.06805 R22 2.06560 -0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00001 -0.00000 -0.00001 2.05972 R24 2.63647 -0.00001 0.00000 -0.00001 -0.00001 2.63646 R25 2.63852 0.00000 0.00000 0.00001 0.00001 2.63853 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61652 0.00000 -0.00001 0.00001 -0.00000 2.61651 R30 2.62891 -0.00000 -0.00000 -0.00001 -0.00001 2.62890 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00001 -0.00001 0.00000 2.77716 R34 2.62019 -0.00000 0.00001 -0.00001 0.00000 2.62019 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61852 0.00001 0.00000 0.00001 0.00001 2.61853 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65096 -0.00000 0.00001 -0.00001 0.00000 2.65097 R41 2.65002 -0.00001 0.00001 -0.00001 0.00000 2.65002 R42 2.04366 0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61613 0.00001 0.00000 0.00001 0.00001 2.61614 R44 2.05019 -0.00000 -0.00001 0.00000 -0.00001 2.05018 R45 2.61785 0.00000 -0.00001 0.00000 -0.00000 2.61785 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R47 2.65010 -0.00001 0.00001 -0.00001 -0.00000 2.65010 R48 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64787 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 -0.00001 0.00001 -0.00000 2.69923 A1 1.56368 -0.00000 -0.00000 -0.00001 -0.00001 1.56368 A2 1.86941 0.00000 -0.00001 0.00002 0.00000 1.86941 A3 2.09761 0.00001 0.00001 0.00001 0.00002 2.09763 A4 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91091 A5 2.27394 -0.00000 -0.00002 -0.00000 -0.00002 2.27392 A6 1.95572 -0.00000 0.00000 0.00000 0.00001 1.95573 A7 1.79344 0.00001 -0.00001 0.00002 0.00001 1.79345 A8 1.79141 -0.00000 -0.00001 0.00001 -0.00001 1.79140 A9 1.87372 0.00000 0.00000 0.00001 0.00001 1.87373 A10 1.90491 -0.00000 -0.00002 -0.00000 -0.00002 1.90489 A11 1.93169 -0.00000 0.00001 -0.00001 -0.00000 1.93168 A12 1.91957 -0.00000 -0.00001 0.00000 -0.00001 1.91956 A13 1.90849 -0.00000 -0.00000 -0.00000 -0.00001 1.90848 A14 1.92482 0.00000 0.00002 0.00001 0.00003 1.92485 A15 1.94156 0.00001 0.00001 0.00001 0.00002 1.94158 A16 1.96954 -0.00000 -0.00000 -0.00000 -0.00000 1.96954 A17 1.85538 -0.00000 -0.00002 -0.00000 -0.00003 1.85536 A18 1.92023 -0.00000 -0.00001 -0.00001 -0.00003 1.92021 A19 1.90067 0.00000 0.00001 0.00000 0.00002 1.90069 A20 1.87294 0.00000 0.00001 0.00001 0.00002 1.87296 A21 1.94431 -0.00000 -0.00002 -0.00000 -0.00002 1.94429 A22 1.89334 0.00000 0.00001 -0.00000 0.00001 1.89335 A23 1.87761 0.00000 0.00000 0.00000 0.00001 1.87761 A24 1.89602 -0.00000 -0.00003 -0.00001 -0.00004 1.89599 A25 1.94575 0.00000 0.00002 0.00001 0.00003 1.94578 A26 1.90589 -0.00000 0.00001 -0.00000 0.00001 1.90590 A27 2.14694 0.00001 0.00000 0.00002 0.00002 2.14696 A28 2.10636 -0.00000 0.00000 -0.00001 -0.00001 2.10634 A29 2.02988 -0.00000 -0.00000 -0.00001 -0.00001 2.02987 A30 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A31 1.93067 0.00000 -0.00000 0.00001 0.00001 1.93068 A32 1.92011 -0.00000 -0.00001 0.00000 -0.00001 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 0.00000 1.89963 A34 1.89651 -0.00000 0.00001 -0.00001 -0.00000 1.89651 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98256 -0.00000 0.00000 -0.00001 -0.00000 1.98256 A37 2.10919 0.00000 0.00001 0.00001 0.00001 2.10921 A38 2.19113 -0.00000 -0.00001 -0.00000 -0.00001 2.19112 A39 2.08244 -0.00000 -0.00000 -0.00000 -0.00001 2.08243 A40 2.04280 -0.00000 0.00000 -0.00001 -0.00000 2.04280 A41 2.15794 0.00000 0.00000 0.00001 0.00001 2.15795 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05631 0.00000 -0.00000 0.00001 0.00001 2.05632 A44 2.09289 -0.00000 -0.00000 -0.00001 -0.00001 2.09288 A45 2.00062 -0.00000 -0.00001 -0.00001 -0.00001 2.00060 A46 2.07704 -0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20553 0.00000 0.00000 0.00001 0.00001 2.20554 A48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 A49 2.11058 0.00000 0.00002 -0.00000 0.00002 2.11060 A50 2.12395 -0.00000 -0.00002 0.00000 -0.00002 2.12394 A51 2.06659 0.00000 0.00000 0.00001 0.00001 2.06659 A52 2.12159 -0.00000 0.00000 -0.00000 0.00000 2.12159 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00001 2.09500 A54 1.92691 0.00000 0.00001 0.00000 0.00001 1.92692 A55 2.14397 -0.00001 -0.00001 -0.00002 -0.00003 2.14394 A56 2.21227 0.00000 0.00001 0.00002 0.00003 2.21230 A57 1.92216 0.00000 0.00001 0.00001 0.00002 1.92218 A58 2.10679 -0.00000 -0.00003 -0.00002 -0.00004 2.10674 A59 2.25423 0.00000 0.00002 0.00000 0.00002 2.25426 A60 2.06896 0.00000 -0.00000 0.00001 0.00001 2.06897 A61 2.08487 0.00000 0.00001 -0.00000 0.00001 2.08488 A62 2.12935 -0.00000 -0.00001 -0.00001 -0.00001 2.12934 A63 2.12523 0.00000 0.00001 0.00000 0.00001 2.12524 A64 2.08515 -0.00000 -0.00001 0.00000 -0.00000 2.08515 A65 2.07280 -0.00000 -0.00000 -0.00000 -0.00001 2.07279 A66 2.00206 -0.00000 0.00002 -0.00002 -0.00000 2.00206 A67 2.12293 0.00000 -0.00002 0.00002 0.00000 2.12293 A68 2.15819 0.00000 0.00000 -0.00000 0.00000 2.15819 A69 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A70 2.10168 -0.00000 0.00002 -0.00001 0.00001 2.10170 A71 2.07206 0.00000 -0.00002 0.00000 -0.00002 2.07204 A72 2.11014 0.00000 0.00000 0.00000 0.00001 2.11015 A73 2.07343 -0.00000 -0.00001 -0.00000 -0.00001 2.07342 A74 2.09962 -0.00000 0.00000 -0.00000 0.00000 2.09962 A75 2.09101 -0.00000 -0.00000 0.00000 -0.00000 2.09101 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A78 2.09025 -0.00000 -0.00000 -0.00000 -0.00001 2.09025 A79 2.10013 0.00000 -0.00000 0.00001 0.00001 2.10014 A80 2.09280 -0.00000 0.00000 -0.00001 -0.00000 2.09280 A81 2.09273 0.00000 0.00001 -0.00000 0.00000 2.09273 A82 2.09454 -0.00000 -0.00001 0.00000 -0.00001 2.09453 A83 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A84 3.14147 -0.00000 0.00004 -0.00004 0.00000 3.14147 A85 3.14139 0.00000 0.00001 0.00001 0.00002 3.14141 D1 0.00668 0.00000 -0.00001 0.00008 0.00006 0.00675 D2 3.12346 0.00000 0.00001 0.00004 0.00005 3.12351 D3 -0.00411 -0.00000 0.00003 -0.00006 -0.00003 -0.00415 D4 3.13593 -0.00000 0.00017 -0.00003 0.00014 3.13607 D5 -2.80968 -0.00000 -0.00011 0.00001 -0.00010 -2.80978 D6 -0.72966 -0.00000 -0.00013 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1.06345 -0.00000 0.00007 -0.00009 -0.00001 1.06343 D62 -1.02546 -0.00000 0.00008 -0.00009 -0.00001 -1.02547 D63 1.92349 -0.00000 -0.00001 -0.00007 -0.00008 1.92341 D64 -1.24605 -0.00000 0.00002 -0.00011 -0.00009 -1.24615 D65 -2.17998 0.00000 0.00000 -0.00008 -0.00008 -2.18006 D66 0.93367 -0.00000 0.00003 -0.00012 -0.00009 0.93357 D67 -0.11457 -0.00000 0.00002 -0.00008 -0.00006 -0.11463 D68 2.99908 -0.00000 0.00004 -0.00012 -0.00007 2.99900 D69 -0.00144 0.00000 0.00001 0.00002 0.00003 -0.00141 D70 3.14100 0.00000 0.00001 0.00003 0.00004 3.14104 D71 3.13605 -0.00000 -0.00001 0.00000 -0.00001 3.13604 D72 -0.00469 0.00000 -0.00000 0.00001 0.00000 -0.00469 D73 3.14141 -0.00000 -0.00001 -0.00002 -0.00003 3.14138 D74 0.00818 -0.00000 -0.00001 -0.00002 -0.00004 0.00814 D75 0.00382 -0.00000 0.00001 -0.00000 0.00000 0.00382 D76 -3.12942 -0.00000 0.00000 -0.00001 -0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 0.00000 0.00001 -3.13863 D78 0.00298 0.00000 0.00001 0.00001 0.00001 0.00299 D79 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D81 -0.00051 -0.00000 -0.00001 -0.00000 -0.00001 -0.00052 D82 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 0.00000 0.00001 0.00000 0.00001 -0.00778 D85 0.00107 0.00000 -0.00004 0.00004 0.00000 0.00107 D86 -3.13881 -0.00000 -0.00020 0.00001 -0.00019 -3.13900 D87 3.14044 0.00000 0.00004 0.00004 0.00008 3.14051 D88 0.00056 -0.00000 -0.00012 0.00001 -0.00012 0.00044 D89 -3.07413 -0.00000 -0.00138 -0.00001 -0.00138 -3.07551 D90 0.06792 -0.00000 -0.00138 -0.00001 -0.00139 0.06653 D91 0.06978 -0.00000 -0.00146 -0.00000 -0.00146 0.06831 D92 -3.07136 -0.00000 -0.00146 -0.00001 -0.00147 -3.07283 D93 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 D96 -3.14008 -0.00000 -0.00000 -0.00001 -0.00001 -3.14009 D97 3.14076 0.00000 0.00001 0.00000 0.00001 3.14076 D98 -0.00230 0.00000 0.00000 0.00001 0.00001 -0.00229 D99 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.13805 0.00000 -0.00001 0.00000 -0.00000 3.13805 D101 -3.13828 -0.00000 -0.00009 -0.00001 -0.00009 -3.13837 D102 0.00839 -0.00000 -0.00020 -0.00001 -0.00021 0.00818 D103 0.00287 -0.00000 -0.00008 -0.00000 -0.00009 0.00278 D104 -3.13366 -0.00000 -0.00020 -0.00001 -0.00021 -3.13386 D105 3.13892 0.00000 0.00007 0.00001 0.00008 3.13900 D106 -0.00100 0.00000 0.00006 0.00000 0.00006 -0.00094 D107 -0.00223 0.00000 0.00007 0.00001 0.00008 -0.00216 D108 3.14103 0.00000 0.00005 0.00000 0.00006 3.14109 D109 -0.00154 -0.00000 0.00004 -0.00000 0.00004 -0.00150 D110 -3.14072 0.00000 -0.00001 0.00000 -0.00001 -3.14073 D111 3.13507 0.00000 0.00015 0.00000 0.00015 3.13522 D112 -0.00411 0.00000 0.00010 0.00000 0.00010 -0.00401 D113 0.00028 -0.00000 -0.00001 -0.00000 -0.00001 0.00027 D114 -3.14034 -0.00000 -0.00003 -0.00000 -0.00004 -3.14038 D115 3.14018 0.00000 0.00000 0.00000 0.00001 3.14019 D116 -0.00045 -0.00000 -0.00001 -0.00000 -0.00001 -0.00046 D117 -0.00046 0.00000 0.00002 0.00001 0.00003 -0.00044 D118 -3.14120 0.00000 -0.00000 0.00001 0.00000 -3.14120 D119 3.13872 0.00000 0.00007 0.00000 0.00008 3.13880 D120 -0.00201 0.00000 0.00005 0.00001 0.00005 -0.00196 D121 0.00108 -0.00000 -0.00003 -0.00000 -0.00004 0.00105 D122 -3.14136 -0.00000 -0.00001 -0.00001 -0.00002 -3.14138 D123 -3.14147 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D124 -0.00073 -0.00000 0.00001 -0.00000 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005709 0.000006 NO RMS Displacement 0.000864 0.000004 NO Predicted change in Energy=-4.377591D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750601 -1.702460 2.567703 2 9 0 -3.564919 -1.122898 1.734067 3 9 0 -6.998915 -1.094879 -1.438697 4 8 0 -0.862818 0.285342 -1.253332 5 7 0 -2.129972 2.033947 0.730052 6 7 0 1.549378 -1.022190 0.232568 7 7 0 -1.826856 2.735744 -0.382080 8 7 0 -3.507735 3.733585 0.737667 9 7 0 8.649389 0.933685 -1.675873 10 6 0 -1.553488 -0.210617 -0.135682 11 6 0 -0.885258 -1.562940 0.261891 12 6 0 -1.430275 0.801260 1.026396 13 6 0 -3.029060 -0.453473 -0.474958 14 6 0 -0.803479 -2.513378 -0.933784 15 6 0 0.478581 -1.383642 0.871608 16 6 0 -3.962390 -0.893693 0.463956 17 6 0 -3.506380 -0.242967 -1.770091 18 6 0 2.650030 -0.968294 1.057304 19 6 0 -5.297428 -1.116523 0.172181 20 6 0 -4.837822 -0.453103 -2.114209 21 6 0 -3.133736 2.639260 1.381248 22 6 0 2.402249 -1.305850 2.364818 23 6 0 -5.712320 -0.886830 -1.130746 24 6 0 3.945641 -0.567266 0.491330 25 6 0 -2.682946 3.743010 -0.334239 26 6 0 5.119253 -0.567800 1.259815 27 6 0 4.018904 -0.171636 -0.852038 28 6 0 6.329326 -0.182740 0.708440 29 6 0 5.224092 0.215067 -1.415120 30 6 0 6.388601 0.212214 -0.635860 31 6 0 7.634913 0.609870 -1.209292 32 1 0 -1.527739 -2.009935 1.026776 33 1 0 -0.372554 1.031194 1.178575 34 1 0 -1.846532 0.400443 1.950560 35 1 0 -0.147346 -2.100252 -1.701309 36 1 0 -1.794418 -2.674496 -1.365904 37 1 0 -0.404900 -3.480390 -0.616400 38 1 0 -1.062099 1.239415 -1.314102 39 1 0 -2.799337 0.088258 -2.522287 40 1 0 -5.985262 -1.456962 0.936918 41 1 0 -5.195984 -0.286654 -3.123828 42 1 0 -3.547235 2.258685 2.304930 43 1 0 3.085064 -1.341027 3.201691 44 1 0 -2.703213 4.507032 -1.099360 45 1 0 5.094705 -0.875748 2.299813 46 1 0 3.112353 -0.171461 -1.446602 47 1 0 7.231040 -0.187582 1.311344 48 1 0 5.269894 0.520490 -2.455082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.745021 4.675419 0.000000 4 O 4.599433 4.267205 6.292143 0.000000 5 N 5.063141 3.610095 6.180585 2.932084 0.000000 6 N 2.560013 5.331104 8.710438 3.120293 4.808855 7 N 5.919642 4.731601 6.522293 2.773612 1.349532 8 N 7.143741 4.957974 6.343418 4.780172 2.187934 9 N 9.346018 12.847044 15.781025 9.543635 11.099265 10 C 3.852624 2.893799 5.668549 1.404330 2.473843 11 C 2.830595 3.088935 6.363009 2.390094 3.834852 12 C 3.660664 2.959710 6.378226 2.405273 1.448072 13 C 5.010349 2.369613 4.135208 2.417503 2.906487 14 C 3.915759 4.083676 6.375774 2.817528 5.020568 15 C 1.747106 4.142670 7.831593 3.016658 4.301686 16 C 5.224187 1.350444 3.589018 3.734508 3.464049 17 C 6.250477 3.613423 3.610177 2.744918 3.650966 18 C 2.535377 6.253599 9.967356 4.387566 5.654111 19 C 6.531501 2.332620 2.343172 4.864471 4.502162 20 C 7.396733 4.108300 2.353405 4.133651 4.648407 21 C 5.945274 3.803187 6.069225 4.199883 1.340896 22 C 1.710674 6.003200 10.143625 5.126749 5.862400 23 C 7.490869 3.588065 1.339196 4.990660 4.982642 24 C 3.975962 7.632931 11.125946 5.185755 6.613348 25 C 7.061421 5.360301 6.576670 4.014109 2.087916 26 C 4.699271 8.714808 12.426173 6.544381 7.720168 27 C 4.971908 8.068904 11.071987 4.919459 6.721331 28 C 6.073598 9.991591 13.530861 7.469577 8.744936 29 C 6.289031 9.431555 12.293023 6.089465 7.873522 30 C 6.761349 10.318509 13.475111 7.278028 8.817625 31 C 8.185738 11.709059 14.734575 8.504039 10.056939 32 H 2.767640 2.331780 6.070392 3.302924 4.099233 33 H 3.265581 3.890999 7.434981 2.590525 2.072487 34 H 3.398259 2.306575 6.345873 3.353485 2.058716 35 H 4.380526 4.943362 6.929916 2.530541 5.189790 36 H 4.784897 3.892550 5.439419 3.105026 5.164791 37 H 3.825537 4.590009 7.060302 3.846571 5.932683 38 H 5.197011 4.597387 6.380458 0.976557 2.439304 39 H 6.458849 4.491054 4.495602 2.323617 3.848567 40 H 6.934809 2.570040 2.608092 5.837144 5.205045 41 H 8.352239 5.192188 2.596816 4.754184 5.444080 42 H 5.850736 3.429475 6.097149 4.874567 2.130582 43 H 2.445872 6.813499 11.103171 6.170743 6.685510 44 H 7.995872 6.361364 7.067504 4.607975 3.129138 45 H 4.430176 8.681603 12.660178 7.033139 7.945215 46 H 4.902702 7.457067 10.153350 4.005996 6.089633 47 H 6.772694 10.844641 14.521623 8.503631 9.638550 48 H 7.112939 9.914818 12.416366 6.253771 8.197174 6 7 8 9 10 6 N 0.000000 7 N 5.089088 0.000000 8 N 6.960382 2.252748 0.000000 9 N 7.607743 10.708549 12.706702 0.000000 10 C 3.228318 2.969257 4.487600 10.381729 0.000000 11 C 2.494137 4.447470 5.929327 10.044777 1.559927 12 C 3.582383 2.425553 3.605237 10.436447 1.545801 13 C 4.667562 3.409549 4.385321 11.821699 1.533428 14 C 3.019927 5.376333 7.009372 10.089086 2.549939 15 C 1.298316 4.884272 6.488040 8.866891 2.553414 16 C 5.518119 4.295240 4.657609 12.921886 2.574678 17 C 5.493498 3.690541 4.701256 12.212948 2.546788 18 C 1.376419 5.986170 7.754218 6.861493 4.434732 19 C 6.847722 5.214598 5.200608 14.217326 3.864264 20 C 6.828436 4.715393 5.237431 13.565403 3.841903 21 C 6.054523 2.196945 1.323487 12.292152 3.594449 22 C 2.313945 6.462605 7.935455 7.769778 4.806234 23 C 7.389804 5.364734 5.449714 14.486895 4.329354 24 C 2.452751 6.707790 8.608764 5.392112 5.546238 25 C 6.398514 1.322787 1.352534 11.752196 4.116585 26 C 3.742420 7.864963 9.653987 4.830588 6.826452 27 C 2.828140 6.545734 8.627179 4.831338 5.618384 28 C 4.876375 8.730985 10.588023 3.509137 7.927930 29 C 4.212980 7.558892 9.657083 3.509568 6.910409 30 C 5.069122 8.598043 10.593587 2.591006 7.969048 31 C 6.463460 9.732866 11.734856 1.162634 9.287224 32 H 3.327920 4.959417 6.082104 10.933578 2.142316 33 H 2.967345 2.730591 4.162532 9.463236 2.159622 34 H 4.062953 3.300791 3.916700 11.117541 2.193553 35 H 2.789439 5.286584 7.160619 9.305266 2.828275 36 H 4.057857 5.499059 6.958733 11.053875 2.764451 37 H 3.253106 6.381002 7.968846 10.128509 3.498822 38 H 3.785084 1.921593 4.051145 9.723031 1.932028 39 H 5.266275 3.540535 4.941410 11.511059 2.708755 40 H 7.579969 6.050692 5.754964 15.057054 4.726994 41 H 7.570093 5.291795 5.824400 13.974267 4.711961 42 H 6.405801 3.226036 2.152488 12.898064 4.003632 43 H 3.357927 7.320548 8.676871 7.741231 5.825121 44 H 7.101469 2.102369 2.149452 11.915652 4.950430 45 H 4.106615 8.254903 9.883736 5.631688 7.111434 46 H 2.446680 5.829309 7.990368 5.650901 4.846660 47 H 5.843082 9.667419 11.446656 3.491765 8.902940 48 H 4.842063 7.718067 9.877470 3.492689 7.243803 11 12 13 14 15 11 C 0.000000 12 C 2.543807 0.000000 13 C 2.523837 2.526763 0.000000 14 C 1.529595 3.901539 3.067074 0.000000 15 C 1.504646 2.905424 3.870659 2.485845 0.000000 16 C 3.155545 3.098517 1.395155 3.815203 4.486475 17 C 3.569533 3.636063 1.396251 3.627651 4.915245 18 C 3.672131 4.447603 5.904654 4.275330 2.218600 19 C 4.435604 4.400278 2.450289 4.834246 5.824331 20 C 4.743453 4.800854 2.441057 4.681245 6.168075 21 C 4.895621 2.530997 3.608526 6.110577 5.430683 22 C 3.911023 4.573787 6.187891 4.755586 2.436437 23 C 5.069230 5.083189 2.796022 5.175052 6.525604 24 C 4.937772 5.573117 7.042238 5.326579 3.582120 25 C 5.633841 3.474825 4.213083 6.560049 6.142629 26 C 6.167682 6.695157 8.331717 6.608775 4.727804 27 C 5.217985 5.845392 7.063669 5.361513 4.119927 28 C 7.358980 7.828203 9.436796 7.681516 5.974948 29 C 6.580108 7.112329 8.333389 6.633831 5.504985 30 C 7.540964 8.015291 9.442530 7.696988 6.304565 31 C 8.915087 9.338767 10.741986 9.002058 7.714746 32 H 1.094365 2.812884 2.632821 2.149837 2.107520 33 H 2.798696 1.093070 3.463442 4.148704 2.578777 34 H 2.762340 1.089955 2.830315 4.230573 3.123019 35 H 2.165034 4.183904 3.538374 1.090999 2.743213 36 H 2.170679 4.235159 2.692781 1.092999 3.440827 37 H 2.163043 4.699223 4.008547 1.093028 2.718651 38 H 3.219973 2.409453 2.727448 3.780871 3.745858 39 H 3.760559 3.869865 2.130212 3.643529 4.942648 40 H 5.145574 5.084828 3.426297 5.609493 6.464589 41 H 5.627998 5.708631 3.426353 5.389683 7.026207 42 H 5.085759 2.870584 3.918173 6.386709 5.614994 43 H 4.945212 5.450650 7.189437 5.796320 3.496405 44 H 6.480936 4.457797 5.010256 7.274790 6.979153 45 H 6.354944 6.856334 8.594954 6.922901 4.858634 46 H 4.564653 5.262830 6.224193 4.591438 3.712174 47 H 8.298629 8.722235 10.417832 8.660452 6.871654 48 H 7.043332 7.555911 8.587325 6.957340 6.135900 16 17 18 19 20 16 C 0.000000 17 C 2.371151 0.000000 18 C 6.639407 6.813343 0.000000 19 C 1.384599 2.782692 7.997969 0.000000 20 C 2.758158 1.391155 8.148119 2.424652 0.000000 21 C 3.742973 4.286844 6.824320 4.499924 4.968384 22 C 6.655207 7.289656 1.372928 8.008029 8.556137 23 C 2.367568 2.385266 8.644252 1.386547 1.385664 24 C 7.914812 7.794345 1.469611 9.264873 9.162482 25 C 4.875767 4.315985 7.250753 5.541394 5.041741 26 C 9.122271 9.148081 2.509675 10.487673 10.513825 27 C 8.121223 7.581412 2.480740 9.419973 8.950637 28 C 10.319140 10.143365 3.778362 11.676512 11.521529 29 C 9.442019 8.749682 3.760188 10.723574 10.108278 30 C 10.467838 9.970171 4.270517 11.789052 11.342871 31 C 11.813462 11.187950 5.698869 13.119997 12.550613 32 H 2.736839 3.854823 4.305775 3.967250 4.821427 33 H 4.135551 4.487647 3.626110 5.466251 5.743185 34 H 2.891649 4.124598 4.784393 4.168034 5.118466 35 H 4.549584 3.838925 4.088592 5.567857 4.988401 36 H 3.349589 3.001086 5.341927 4.130867 3.841464 37 H 4.529228 4.629372 4.294708 5.490588 5.573032 38 H 4.015387 2.894805 4.927215 5.069270 4.214365 39 H 3.351801 1.084168 6.604951 3.866797 2.148260 40 H 2.152435 3.866075 8.649945 1.083437 3.410824 41 H 3.842193 2.165473 8.916638 3.400389 1.084120 42 H 3.674101 4.781811 7.097609 4.359337 5.343051 43 H 7.573764 8.328954 2.219590 8.915969 9.582239 44 H 5.761711 4.863892 7.955351 6.322273 5.494490 45 H 9.241301 9.536414 2.743871 10.610430 10.877376 46 H 7.363684 6.627020 2.668001 8.616149 7.983126 47 H 11.247645 11.170967 4.653998 12.614402 12.548400 48 H 9.785488 8.836010 4.627853 11.011386 10.160217 21 22 23 24 25 21 C 0.000000 22 C 6.868656 0.000000 23 C 5.039099 8.845382 0.000000 24 C 7.822490 2.537227 9.798442 0.000000 25 C 2.089108 7.657357 5.589897 7.949731 0.000000 26 C 8.855044 3.024542 11.096825 1.402831 9.055297 27 C 8.003060 3.774676 9.761450 1.402330 7.778649 28 C 9.897773 4.407595 12.201622 2.424243 9.885330 29 C 9.140551 4.956200 10.995460 2.425084 8.725591 30 C 10.031659 5.215322 12.160801 2.801107 9.739121 31 C 11.260245 6.620046 13.431117 4.229478 10.818526 32 H 4.931521 4.210807 4.840143 5.685585 6.023558 33 H 3.201731 3.816868 6.125755 4.655555 3.870461 34 H 2.644487 4.597302 5.108408 6.051040 4.134326 35 H 6.394033 4.864658 5.724235 4.889811 6.514742 36 H 6.129977 5.779576 4.312888 6.390462 6.560351 37 H 6.991943 4.636418 5.929571 5.351688 7.579355 38 H 3.676433 5.658139 5.116551 5.621489 3.139310 39 H 4.675149 7.272127 3.372337 7.416625 4.261257 40 H 5.010755 8.509529 2.162124 9.980628 6.289741 41 H 5.754089 9.428528 2.144572 9.834501 5.507754 42 H 1.081207 6.935839 5.136703 8.210867 3.148878 43 H 7.604615 1.080661 9.816835 2.947093 8.462870 44 H 3.134858 8.476784 6.176524 8.513875 1.081457 45 H 8.994792 2.727367 11.338458 2.164745 9.421413 46 H 7.410164 4.039556 8.859254 2.146302 7.081380 47 H 10.743580 5.067302 13.190273 3.407408 10.790951 48 H 9.477744 5.898334 11.150939 3.408549 8.839134 26 27 28 29 30 26 C 0.000000 27 C 2.414050 0.000000 28 C 1.384400 2.788058 0.000000 29 C 2.789112 1.385308 2.426788 0.000000 30 C 2.411068 2.410298 1.402371 1.401191 0.000000 31 C 3.716442 3.716705 2.451628 2.451590 1.428372 32 H 6.805627 6.137959 8.073008 7.516695 8.388727 33 H 5.720431 4.985489 6.827142 6.222199 7.048129 34 H 7.066596 6.525732 8.290212 7.832999 8.633794 35 H 6.233275 4.668882 7.171543 5.856189 7.014363 36 H 7.689695 6.350046 8.746826 7.590222 8.707919 37 H 6.520708 5.529324 7.614428 6.780849 7.732229 38 H 6.935429 5.293502 7.793995 6.369904 7.551694 39 H 8.799930 7.024649 9.687287 8.100451 9.380415 40 H 11.144735 10.243816 12.382444 11.574859 12.584604 41 H 11.211577 9.491492 12.146186 10.571158 11.859235 42 H 9.175473 8.550987 10.298340 9.744297 10.562061 43 H 2.916623 4.321140 4.252431 5.320884 5.296481 44 H 9.618243 8.193777 10.336773 9.020135 10.065852 45 H 1.084911 3.404011 2.130028 3.873932 3.387625 46 H 3.392554 1.084132 3.872112 2.147053 3.396809 47 H 2.146361 3.872763 1.084714 3.409336 2.158968 48 H 3.873955 2.147968 3.409516 1.084851 2.157802 31 32 33 34 35 31 C 0.000000 32 H 9.788644 0.000000 33 H 8.366537 3.256679 0.000000 34 H 9.996315 2.600948 1.779443 0.000000 35 H 8.255325 3.058772 4.260328 4.740976 0.000000 36 H 9.986183 2.497534 4.714679 4.522930 1.776260 37 H 9.039930 2.474476 4.855653 4.871186 1.774301 38 H 8.720397 4.031726 2.594661 3.460813 3.484261 39 H 10.529463 4.314537 4.524907 4.583847 3.535058 40 H 13.942279 4.492590 6.144249 4.648280 6.438580 41 H 13.003888 5.801140 6.596428 6.118851 5.549904 42 H 11.836755 4.892153 3.585249 2.543822 6.827117 43 H 6.630527 5.143505 4.655701 5.377609 5.921512 44 H 11.048837 6.955074 4.764705 5.186519 7.109922 45 H 4.579687 6.838404 5.897841 7.066216 6.707271 46 H 4.595687 5.570282 4.525761 6.038073 3.796149 47 H 2.674444 8.950874 7.701798 9.119028 8.196033 48 H 2.674564 8.045757 6.730640 8.370640 6.064896 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982170 4.816146 0.000000 39 H 3.159097 4.701169 2.408915 0.000000 40 H 4.934425 6.135755 6.047733 4.950144 0.000000 41 H 4.512509 6.280257 4.763717 2.499265 4.299097 42 H 6.394033 7.165572 4.506907 5.345290 4.649888 43 H 6.815453 5.597727 6.652069 8.332644 9.349516 44 H 7.243707 8.325527 3.662880 4.643223 7.105455 45 H 8.008308 6.747897 7.445840 9.300423 11.178594 46 H 5.508911 4.899931 4.408421 6.014369 9.492117 47 H 9.737109 8.536180 8.815069 10.741568 13.282400 48 H 7.829352 7.182694 6.474011 8.081079 11.920341 41 42 43 44 45 41 H 0.000000 42 H 6.218402 0.000000 43 H 10.473759 7.599309 0.000000 44 H 5.769905 4.166128 9.284556 0.000000 45 H 11.647368 9.192814 2.251338 10.066590 0.000000 46 H 8.476722 8.020581 4.793251 7.471927 4.296669 47 H 13.195131 11.096966 4.700315 11.249012 2.452462 48 H 10.518237 10.169602 6.343328 9.016704 4.958750 46 47 48 46 H 0.000000 47 H 4.956824 0.000000 48 H 2.480083 4.305047 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758217 0.0624536 0.0596498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8161772313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000004 -0.000037 0.000009 Rot= 1.000000 -0.000024 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3042 1655. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004281 -0.000000307 0.000003624 2 9 0.000002327 -0.000002126 0.000000305 3 9 -0.000001540 0.000001572 -0.000000765 4 8 -0.000002751 0.000005424 0.000003219 5 7 -0.000000741 0.000001276 -0.000000819 6 7 -0.000004431 -0.000001122 -0.000000608 7 7 -0.000002279 0.000003543 0.000009563 8 7 0.000000266 0.000000292 0.000008101 9 7 -0.000000241 0.000001970 0.000000896 10 6 -0.000002884 0.000000713 -0.000002855 11 6 0.000001471 -0.000000320 -0.000003902 12 6 -0.000000709 -0.000005682 0.000001610 13 6 0.000002700 -0.000000858 0.000010713 14 6 -0.000001128 0.000005343 0.000000577 15 6 0.000000138 -0.000001872 -0.000009090 16 6 0.000006160 0.000001868 -0.000006145 17 6 -0.000001039 0.000002238 -0.000000752 18 6 0.000007348 0.000001446 0.000000922 19 6 -0.000006170 -0.000000828 -0.000005296 20 6 0.000002643 0.000003473 -0.000001353 21 6 -0.000000037 -0.000003723 0.000006416 22 6 -0.000002389 -0.000005509 -0.000005905 23 6 0.000000164 -0.000000962 0.000007517 24 6 -0.000003025 -0.000000867 -0.000003496 25 6 0.000003131 -0.000002972 -0.000003395 26 6 -0.000002425 -0.000001752 -0.000002630 27 6 0.000000150 -0.000001044 0.000006436 28 6 0.000002531 0.000001278 -0.000006833 29 6 0.000000774 0.000002877 -0.000003211 30 6 -0.000001283 -0.000000809 0.000005080 31 6 0.000001084 0.000003353 -0.000005154 32 1 -0.000001869 -0.000002928 -0.000001747 33 1 0.000000315 -0.000001374 0.000001177 34 1 0.000000501 -0.000002581 0.000002237 35 1 -0.000000461 0.000001322 -0.000002790 36 1 -0.000000677 0.000000369 -0.000003730 37 1 0.000001289 -0.000000029 -0.000004684 38 1 0.000001566 -0.000000719 0.000001191 39 1 -0.000002408 0.000002959 -0.000000241 40 1 0.000001356 -0.000001111 -0.000000205 41 1 -0.000000051 0.000003792 0.000001526 42 1 0.000000983 -0.000004831 0.000004108 43 1 -0.000000246 -0.000004278 -0.000001451 44 1 -0.000001174 0.000002121 0.000006809 45 1 0.000000287 -0.000002644 -0.000001889 46 1 -0.000001132 0.000002277 -0.000001878 47 1 -0.000000339 -0.000001378 -0.000002038 48 1 -0.000000032 0.000003119 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010713 RMS 0.000003271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007187 RMS 0.000001425 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.35D-09 DEPred=-4.38D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00011 0.00153 0.00368 0.00427 0.00529 Eigenvalues --- 0.00785 0.00996 0.01292 0.01359 0.01504 Eigenvalues --- 0.01801 0.01820 0.01930 0.02056 0.02073 Eigenvalues --- 0.02134 0.02137 0.02143 0.02177 0.02181 Eigenvalues --- 0.02182 0.02198 0.02211 0.02215 0.02237 Eigenvalues --- 0.02246 0.02264 0.02274 0.02281 0.02287 Eigenvalues --- 0.02451 0.02489 0.02525 0.02908 0.03896 Eigenvalues --- 0.04703 0.04866 0.04930 0.05479 0.05610 Eigenvalues --- 0.05695 0.05763 0.05950 0.06128 0.06575 Eigenvalues --- 0.06909 0.08098 0.09044 0.09417 0.12565 Eigenvalues --- 0.14609 0.15629 0.15882 0.15975 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16034 0.16071 0.16185 0.16585 0.17245 Eigenvalues --- 0.17769 0.18773 0.20005 0.21987 0.22218 Eigenvalues --- 0.22663 0.22887 0.23505 0.23645 0.24167 Eigenvalues --- 0.24255 0.24428 0.24712 0.24968 0.25016 Eigenvalues --- 0.25049 0.25449 0.25821 0.26130 0.26580 Eigenvalues --- 0.27210 0.27921 0.28807 0.29498 0.30616 Eigenvalues --- 0.32044 0.33030 0.33895 0.34440 0.34477 Eigenvalues --- 0.34512 0.34670 0.34788 0.35122 0.35274 Eigenvalues --- 0.35404 0.35410 0.35447 0.35485 0.35525 Eigenvalues --- 0.35559 0.35632 0.35848 0.35933 0.36078 Eigenvalues --- 0.37038 0.41404 0.41705 0.42400 0.42679 Eigenvalues --- 0.42949 0.43975 0.45085 0.45481 0.46413 Eigenvalues --- 0.46720 0.47082 0.47503 0.47637 0.47868 Eigenvalues --- 0.48545 0.48791 0.49225 0.52062 0.52210 Eigenvalues --- 0.53449 0.54561 0.56498 0.57497 0.62088 Eigenvalues --- 0.63937 0.67741 1.27169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.48013839D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01091 -1.01091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091398 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30155 0.00000 0.00003 -0.00000 0.00003 3.30158 R2 3.23271 -0.00000 -0.00001 -0.00000 -0.00001 3.23269 R3 2.55197 0.00000 0.00001 -0.00000 0.00001 2.55198 R4 2.53071 0.00000 -0.00002 0.00001 -0.00001 2.53070 R5 2.65380 -0.00000 -0.00002 0.00001 -0.00001 2.65379 R6 1.84542 -0.00000 -0.00001 0.00000 -0.00001 1.84542 R7 2.55025 -0.00000 -0.00001 -0.00000 -0.00001 2.55024 R8 2.73646 0.00000 -0.00001 0.00001 -0.00000 2.73646 R9 2.53393 -0.00000 0.00001 -0.00001 0.00001 2.53393 R10 2.45346 -0.00000 -0.00000 -0.00000 -0.00001 2.45346 R11 2.60105 0.00000 0.00001 0.00000 0.00001 2.60107 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55592 0.00000 0.00001 0.00000 0.00001 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 0.00000 2.19706 R16 2.94783 -0.00000 0.00002 -0.00001 0.00001 2.94784 R17 2.92114 -0.00000 0.00001 -0.00001 -0.00000 2.92114 R18 2.89776 -0.00001 -0.00002 -0.00000 -0.00002 2.89774 R19 2.89051 -0.00000 -0.00001 -0.00000 -0.00001 2.89050 R20 2.84337 -0.00000 -0.00000 -0.00000 -0.00000 2.84337 R21 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R22 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00001 0.00001 -0.00000 2.05972 R24 2.63646 -0.00001 -0.00001 -0.00001 -0.00002 2.63645 R25 2.63853 0.00000 0.00001 -0.00000 0.00001 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06552 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61651 0.00000 -0.00000 0.00001 0.00000 2.61652 R30 2.62890 -0.00000 -0.00001 0.00000 -0.00001 2.62889 R31 2.04878 -0.00000 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-3.14038 -0.00000 -0.00004 0.00000 -0.00003 -3.14041 D115 3.14019 -0.00000 0.00001 -0.00000 0.00000 3.14019 D116 -0.00046 -0.00000 -0.00001 -0.00000 -0.00001 -0.00048 D117 -0.00044 0.00000 0.00003 -0.00001 0.00002 -0.00041 D118 -3.14120 0.00000 0.00000 -0.00001 -0.00000 -3.14120 D119 3.13880 0.00000 0.00008 -0.00000 0.00007 3.13887 D120 -0.00196 0.00000 0.00005 -0.00000 0.00005 -0.00191 D121 0.00105 -0.00000 -0.00004 0.00000 -0.00004 0.00101 D122 -3.14138 -0.00000 -0.00002 0.00000 -0.00001 -3.14139 D123 -3.14149 -0.00000 -0.00002 -0.00000 -0.00002 -3.14150 D124 -0.00073 -0.00000 0.00001 0.00000 0.00001 -0.00072 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.006125 0.000006 NO RMS Displacement 0.000914 0.000004 NO Predicted change in Energy=-2.075768D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750545 -1.702374 2.567549 2 9 0 -3.564887 -1.123130 1.733893 3 9 0 -6.998846 -1.094885 -1.438916 4 8 0 -0.862834 0.285757 -1.253208 5 7 0 -2.130130 2.033895 0.730489 6 7 0 1.549411 -1.022101 0.232439 7 7 0 -1.827105 2.735916 -0.381520 8 7 0 -3.508037 3.733417 0.738458 9 7 0 8.649647 0.932928 -1.676032 10 6 0 -1.553507 -0.210451 -0.135678 11 6 0 -0.885229 -1.562825 0.261658 12 6 0 -1.430350 0.801202 1.026600 13 6 0 -3.029053 -0.453327 -0.475009 14 6 0 -0.803386 -2.513049 -0.934176 15 6 0 0.478594 -1.383578 0.871424 16 6 0 -3.962365 -0.893756 0.463811 17 6 0 -3.506370 -0.242665 -1.770123 18 6 0 2.650044 -0.968221 1.057213 19 6 0 -5.297385 -1.116644 0.171987 20 6 0 -4.837788 -0.452846 -2.114291 21 6 0 -3.133930 2.639006 1.381826 22 6 0 2.402214 -1.305863 2.364694 23 6 0 -5.712278 -0.886788 -1.130909 24 6 0 3.945688 -0.567264 0.491266 25 6 0 -2.683298 3.743084 -0.333492 26 6 0 5.118990 -0.566207 1.260227 27 6 0 4.019312 -0.173332 -0.852579 28 6 0 6.329115 -0.181344 0.708820 29 6 0 5.224547 0.213174 -1.415695 30 6 0 6.388752 0.211848 -0.635977 31 6 0 7.635118 0.609294 -1.209436 32 1 0 -1.527717 -2.009969 1.026452 33 1 0 -0.372639 1.031168 1.178796 34 1 0 -1.846567 0.400192 1.950697 35 1 0 -0.147280 -2.099753 -1.701633 36 1 0 -1.794310 -2.674173 -1.366327 37 1 0 -0.404733 -3.480084 -0.616954 38 1 0 -1.062215 1.239814 -1.313847 39 1 0 -2.799352 0.088722 -2.522271 40 1 0 -5.985206 -1.457246 0.936662 41 1 0 -5.195945 -0.286272 -3.123891 42 1 0 -3.547355 2.258209 2.305450 43 1 0 3.085009 -1.341245 3.201572 44 1 0 -2.703653 4.507242 -1.098474 45 1 0 5.094163 -0.872639 2.300665 46 1 0 3.112995 -0.174333 -1.447500 47 1 0 7.230579 -0.184939 1.312103 48 1 0 5.270626 0.517249 -2.456038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433223 0.000000 3 F 8.744935 4.675424 0.000000 4 O 4.599330 4.267180 6.292162 0.000000 5 N 5.062884 3.610008 6.180613 2.932078 0.000000 6 N 2.560019 5.331099 8.710420 3.120347 4.808970 7 N 5.919435 4.731500 6.522271 2.773615 1.349526 8 N 7.143453 4.957840 6.343438 4.780187 2.187936 9 N 9.346048 12.847171 15.781115 9.543842 11.099868 10 C 3.852523 2.893774 5.668542 1.404323 2.473829 11 C 2.830612 3.088912 6.362959 2.390099 3.834837 12 C 3.660426 2.959657 6.378249 2.405261 1.448071 13 C 5.010254 2.369600 4.135212 2.417507 2.906469 14 C 3.915862 4.083669 6.375710 2.817557 5.020564 15 C 1.747121 4.142635 7.831547 3.016648 4.301677 16 C 5.224089 1.350448 3.589017 3.734501 3.464007 17 C 6.250399 3.613416 3.610176 2.744943 3.651003 18 C 2.535387 6.253580 9.967336 4.387575 5.654159 19 C 6.531406 2.332625 2.343172 4.864478 4.502147 20 C 7.396649 4.108294 2.353406 4.133673 4.648448 21 C 5.944970 3.803071 6.069276 4.199888 1.340899 22 C 1.710666 6.003132 10.143564 5.126695 5.862317 23 C 7.490785 3.588068 1.339191 4.990683 4.982667 24 C 3.975973 7.632945 11.125953 5.185819 6.613534 25 C 7.061185 5.360161 6.576615 4.014109 2.087912 26 C 4.699284 8.714600 12.426055 6.544113 7.719514 27 C 4.971929 8.069203 11.072166 4.920022 6.722618 28 C 6.073619 9.991447 13.530775 7.469395 8.744517 29 C 6.289058 9.431848 12.293205 6.089982 7.874796 30 C 6.761375 10.318594 13.475164 7.278182 8.818075 31 C 8.185767 11.709168 14.734647 8.504222 10.057479 32 H 2.767684 2.331742 6.070311 3.302919 4.099187 33 H 3.265338 3.890962 7.434995 2.590477 2.072491 34 H 3.397982 2.306543 6.345921 3.353480 2.058714 35 H 4.380630 4.943346 6.929844 2.530565 5.189794 36 H 4.784983 3.892562 5.439358 3.105097 5.164815 37 H 3.825700 4.590020 7.060250 3.846587 5.932670 38 H 5.196904 4.597347 6.380443 0.976553 2.439328 39 H 6.458798 4.491054 4.495591 2.323671 3.848637 40 H 6.934711 2.570049 2.608092 5.837146 5.205015 41 H 8.352160 5.192181 2.596815 4.754211 5.444138 42 H 5.850373 3.429350 6.097237 4.874552 2.130573 43 H 2.445837 6.813426 11.103106 6.170710 6.685469 44 H 7.995658 6.361220 7.067419 4.607982 3.129134 45 H 4.430204 8.681194 12.659966 7.032618 7.943791 46 H 4.902724 7.457587 10.153661 4.007075 6.091821 47 H 6.772709 10.844363 14.521455 8.503276 9.637654 48 H 7.112966 9.915274 12.416661 6.254576 8.199108 6 7 8 9 10 6 N 0.000000 7 N 5.089253 0.000000 8 N 6.960516 2.252751 0.000000 9 N 7.607743 10.709289 12.707548 0.000000 10 C 3.228372 2.969238 4.487582 10.381925 0.000000 11 C 2.494134 4.447469 5.929303 10.044764 1.559932 12 C 3.582471 2.425559 3.605232 10.436853 1.545800 13 C 4.667581 3.409500 4.385289 11.821852 1.533417 14 C 3.019862 5.376343 7.009363 10.088852 2.549948 15 C 1.298313 4.884296 6.488031 8.866896 2.553412 16 C 5.518123 4.295164 4.657529 12.922018 2.574663 17 C 5.493514 3.690541 4.701299 12.213092 2.546787 18 C 1.376426 5.986272 7.754287 6.861504 4.434754 19 C 6.847715 5.214540 5.200553 14.217441 3.864255 20 C 6.828433 4.715390 5.237482 13.565520 3.841896 21 C 6.054624 2.196945 1.323486 12.292838 3.594434 22 C 2.313938 6.462570 7.935367 7.769818 4.806196 23 C 7.389800 5.364711 5.449725 14.487008 4.329352 24 C 2.452756 6.708048 8.609006 5.392123 5.546307 25 C 6.398679 1.322785 1.352540 11.753086 4.116551 26 C 3.742470 7.864324 9.653217 4.830586 6.826224 27 C 2.828088 6.547229 8.628734 4.831345 5.618864 28 C 4.876411 8.730588 10.587530 3.509129 7.927784 29 C 4.212941 7.560393 9.658701 3.509577 6.910855 30 C 5.069122 8.598603 10.594194 2.591007 7.969198 31 C 6.463458 9.733532 11.735601 1.162635 9.287399 32 H 3.327921 4.959379 6.082031 10.933563 2.142306 33 H 2.967454 2.730609 4.162544 9.463685 2.159609 34 H 4.063003 3.300791 3.916682 11.117890 2.193565 35 H 2.789395 5.286606 7.160629 9.305038 2.828277 36 H 4.057814 5.499089 6.958749 11.053657 2.764490 37 H 3.252971 6.381006 7.968829 10.128086 3.498830 38 H 3.785214 1.921617 4.051179 9.723457 1.932025 39 H 5.266317 3.540581 4.941497 11.511228 2.708775 40 H 7.579955 6.050621 5.754880 15.057158 4.726982 41 H 7.570087 5.291814 5.824489 13.974375 4.711955 42 H 6.405844 3.226030 2.152498 12.898660 4.003600 43 H 3.357926 7.320564 8.676830 7.741323 5.825098 44 H 7.101656 2.102369 2.149454 11.916657 4.950398 45 H 4.106723 8.253469 9.882009 5.631666 7.110962 46 H 2.446570 5.831849 7.992934 5.650908 4.847518 47 H 5.843132 9.666509 11.445543 3.491752 8.902634 48 H 4.841998 7.720356 9.879952 3.492704 7.244474 11 12 13 14 15 11 C 0.000000 12 C 2.543799 0.000000 13 C 2.523816 2.526761 0.000000 14 C 1.529589 3.901536 3.067064 0.000000 15 C 1.504645 2.905410 3.870637 2.485833 0.000000 16 C 3.155517 3.098502 1.395147 3.815184 4.486445 17 C 3.569501 3.636094 1.396256 3.627613 4.915220 18 C 3.672140 4.447629 5.904655 4.275312 2.218611 19 C 4.435565 4.400279 2.450291 4.834208 5.824294 20 C 4.743407 4.800882 2.441059 4.681187 6.168036 21 C 4.895591 2.530987 3.608512 6.110562 5.430655 22 C 3.911019 4.573703 6.187842 4.755598 2.436434 23 C 5.069189 5.083213 2.796031 5.175002 6.525567 24 C 4.937774 5.573246 7.042278 5.326506 3.582126 25 C 5.633819 3.474824 4.213008 6.560037 6.142641 26 C 6.167741 6.694643 8.331529 6.609094 4.727847 27 C 5.217924 5.846353 7.064021 5.360909 4.119899 28 C 7.359021 7.827878 9.436669 7.681722 5.974981 29 C 6.580049 7.113243 8.333727 6.633259 5.504961 30 C 7.540955 8.015601 9.442638 7.696806 6.304570 31 C 8.915073 9.339133 10.742117 9.001841 7.714749 32 H 1.094367 2.812857 2.632780 2.149838 2.107530 33 H 2.798694 1.093070 3.463428 4.148694 2.578773 34 H 2.762328 1.089954 2.830338 4.230565 3.122985 35 H 2.165034 4.183905 3.538352 1.090999 2.743218 36 H 2.170681 4.235185 2.692803 1.092999 3.440822 37 H 2.163035 4.699209 4.008549 1.093029 2.718616 38 H 3.219988 2.409480 2.727421 3.780889 3.745889 39 H 3.760550 3.869920 2.130226 3.643506 4.942647 40 H 5.145536 5.084819 3.426297 5.609457 6.464548 41 H 5.627948 5.708667 3.426354 5.389616 7.026166 42 H 5.085696 2.870547 3.918165 6.386661 5.614918 43 H 4.945197 5.450601 7.189395 5.796305 3.496396 44 H 6.480921 4.457800 5.010174 7.274785 6.979180 45 H 6.355079 6.855236 8.594581 6.923599 4.858731 46 H 4.564529 5.264487 6.224816 4.590331 3.712109 47 H 8.298695 8.721564 10.417573 8.660857 6.871698 48 H 7.043232 7.557279 8.587849 6.956464 6.135855 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639399 6.813347 0.000000 19 C 1.384600 2.782690 7.997954 0.000000 20 C 2.758147 1.391151 8.148109 2.424649 0.000000 21 C 3.742922 4.286901 6.824354 4.499907 4.968452 22 C 6.655153 7.289614 1.372927 8.007970 8.556084 23 C 2.367567 2.385271 8.644243 1.386545 1.385669 24 C 7.914838 7.794384 1.469611 9.264888 9.162504 25 C 4.875653 4.315964 7.250861 5.541292 5.041716 26 C 9.122093 9.147925 2.509686 10.487522 10.513689 27 C 8.121518 7.581727 2.480736 9.420213 8.950880 28 C 10.319018 10.143258 3.778375 11.676407 11.521432 29 C 9.442308 8.749990 3.760191 10.723814 10.108521 30 C 10.467928 9.970271 4.270526 11.789126 11.342946 31 C 11.813574 11.188073 5.698879 13.120092 12.550709 32 H 2.736788 3.854772 4.305795 3.967182 4.821355 33 H 4.135538 4.487655 3.626148 5.466250 5.743194 34 H 2.891666 4.124647 4.784389 4.168062 5.118515 35 H 4.549555 3.838874 4.088596 5.567812 4.988332 36 H 3.349590 3.001072 5.341919 4.130839 3.841419 37 H 4.529227 4.629346 4.294642 5.490566 5.572986 38 H 4.015353 2.894793 4.927292 5.069247 4.214352 39 H 3.351798 1.084167 6.604979 3.866795 2.148247 40 H 2.152439 3.866073 8.649925 1.083437 3.410821 41 H 3.842182 2.165468 8.916626 3.400385 1.084120 42 H 3.674064 4.781876 7.097584 4.359347 5.343140 43 H 7.573709 8.328920 2.219598 8.915905 9.582190 44 H 5.761586 4.863855 7.955486 6.322153 5.494442 45 H 9.240952 9.536108 2.743908 10.610141 10.877119 46 H 7.364198 6.627575 2.667990 8.616565 7.983554 47 H 11.247400 11.170744 4.654009 12.614191 12.548204 48 H 9.785938 8.836493 4.627851 11.011765 10.160606 21 22 23 24 25 21 C 0.000000 22 C 6.868544 0.000000 23 C 5.039140 8.845329 0.000000 24 C 7.822676 2.537237 9.798462 0.000000 25 C 2.089108 7.657317 5.589839 7.950018 0.000000 26 C 8.854313 3.024535 11.096696 1.402832 9.054591 27 C 8.004416 3.774716 9.761676 1.402328 7.780279 28 C 9.897299 4.407609 12.201532 2.424250 9.884894 29 C 9.141931 4.956246 10.995688 2.425091 8.727281 30 C 10.032152 5.215358 12.160875 2.801116 9.739775 31 C 11.260851 6.620085 13.431210 4.229489 10.819317 32 H 4.931448 4.210821 4.840071 5.685595 6.023490 33 H 3.201733 3.816788 6.125768 4.655709 3.870484 34 H 2.644467 4.597190 5.108457 6.051126 4.134316 35 H 6.394031 4.864689 5.724178 4.889757 6.514748 36 H 6.129991 5.779585 4.312846 6.390406 6.560352 37 H 6.991917 4.636422 5.929534 5.351526 7.579338 38 H 3.676465 5.658127 5.116541 5.621660 3.139325 39 H 4.675239 7.272110 3.372335 7.416690 4.261288 40 H 5.010712 8.509465 2.162120 9.980636 6.289620 41 H 5.754185 9.428475 2.144574 9.834519 5.507761 42 H 1.081207 6.935668 5.136774 8.210984 3.148883 43 H 7.604543 1.080660 9.816780 2.947129 8.462886 44 H 3.134857 8.476768 6.176442 8.514202 1.081457 45 H 8.993188 2.727338 11.338213 2.164757 9.419798 46 H 7.412424 4.039604 8.859643 2.146296 7.084079 47 H 10.742558 5.067300 13.190089 3.407411 10.789917 48 H 9.479852 5.898388 11.151299 3.408553 8.841726 26 27 28 29 30 26 C 0.000000 27 C 2.414041 0.000000 28 C 1.384403 2.788050 0.000000 29 C 2.789110 1.385308 2.426783 0.000000 30 C 2.411069 2.410296 1.402367 1.401191 0.000000 31 C 3.716442 3.716707 2.451624 2.451593 1.428373 32 H 6.805719 6.137876 8.073077 7.516616 8.388720 33 H 5.719810 4.986635 6.826754 6.223261 7.048481 34 H 7.066092 6.526547 8.289886 7.833787 8.634050 35 H 6.233617 4.668242 7.171769 5.855589 7.014188 36 H 7.689995 6.349515 8.747026 7.589701 8.707757 37 H 6.521196 5.528318 7.614727 6.779892 7.731892 38 H 6.935046 5.294493 7.793755 6.370850 7.552028 39 H 8.799793 7.025006 9.687197 8.100799 9.380539 40 H 11.144586 10.244032 12.382339 11.575078 12.584669 41 H 11.211455 9.491710 12.146097 10.571377 11.859301 42 H 9.174713 8.552192 10.297830 9.745530 10.562471 43 H 2.916605 4.321237 4.252459 5.320996 5.296564 44 H 9.617541 8.195517 10.336346 9.021973 10.066585 45 H 1.084910 3.404011 2.130016 3.873929 3.387615 46 H 3.392545 1.084131 3.872104 2.147050 3.396805 47 H 2.146361 3.872754 1.084712 3.409331 2.158964 48 H 3.873951 2.147968 3.409509 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788631 0.000000 33 H 8.366947 3.256675 0.000000 34 H 9.996625 2.600917 1.779446 0.000000 35 H 8.255115 3.058777 4.260320 4.740971 0.000000 36 H 9.985985 2.497524 4.714695 4.522951 1.776259 37 H 9.039539 2.474492 4.855630 4.871166 1.774296 38 H 8.720783 4.031722 2.594671 3.460841 3.484278 39 H 10.529610 4.314510 4.524935 4.583912 3.535018 40 H 13.942365 4.492524 6.144244 4.648298 6.438539 41 H 13.003974 5.801066 6.596442 6.118906 5.549824 42 H 11.837274 4.892046 3.585220 2.543769 6.827082 43 H 6.630618 5.143499 4.655673 5.377521 5.921524 44 H 11.049729 6.955011 4.764733 5.186512 7.109939 45 H 4.579672 6.838599 5.896524 7.065148 6.707975 46 H 4.595687 5.570118 4.527727 6.039460 3.794895 47 H 2.674438 8.950982 7.701013 9.118375 8.196458 48 H 2.674568 8.045622 6.732204 8.371824 6.063954 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982212 4.816159 0.000000 39 H 3.159099 4.701150 2.408931 0.000000 40 H 4.934396 6.135737 6.047707 4.950141 0.000000 41 H 4.512452 6.280198 4.763709 2.499245 4.299094 42 H 6.394020 7.165509 4.506923 5.345378 4.649871 43 H 6.815435 5.597684 6.652093 8.332640 9.349442 44 H 7.243712 8.325520 3.662894 4.643240 7.105314 45 H 8.008959 6.749009 7.445008 9.300135 11.178313 46 H 5.507943 4.898185 4.410222 6.014996 9.492490 47 H 9.737499 8.536816 8.814531 10.741360 13.282194 48 H 7.828535 7.181267 6.475459 8.081619 11.920687 41 42 43 44 45 41 H 0.000000 42 H 6.218518 0.000000 43 H 10.473712 7.599168 0.000000 44 H 5.769889 4.166135 9.284600 0.000000 45 H 11.647144 9.191196 2.251205 10.064950 0.000000 46 H 8.477105 8.022603 4.793364 7.474782 4.296673 47 H 13.194953 11.095926 4.700307 11.247951 2.452439 48 H 10.518592 10.171504 6.343459 9.019543 4.958745 46 47 48 46 H 0.000000 47 H 4.956815 0.000000 48 H 2.480081 4.305040 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758273 0.0624501 0.0596504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8124300040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000003 -0.000032 0.000009 Rot= 1.000000 -0.000019 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1628 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1444 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002544 -0.000008953 -0.000004837 2 9 -0.000000303 -0.000002347 -0.000000495 3 9 -0.000004661 0.000001048 -0.000001217 4 8 -0.000002446 0.000001383 -0.000000643 5 7 -0.000003775 0.000002422 0.000006056 6 7 -0.000000504 -0.000005087 -0.000000390 7 7 -0.000003984 0.000000613 0.000003894 8 7 -0.000001117 -0.000003348 0.000002163 9 7 -0.000002615 0.000001464 0.000001587 10 6 -0.000000296 -0.000002721 0.000003459 11 6 0.000000716 0.000002732 -0.000002609 12 6 0.000000792 -0.000003585 -0.000002085 13 6 0.000000033 0.000000570 -0.000000313 14 6 -0.000000648 0.000002785 -0.000001222 15 6 -0.000000577 0.000004752 -0.000001383 16 6 0.000004697 -0.000000174 0.000000597 17 6 0.000000729 0.000002800 0.000001521 18 6 0.000003014 -0.000002109 -0.000001701 19 6 -0.000006583 -0.000000498 -0.000005075 20 6 -0.000001585 0.000002119 -0.000000434 21 6 0.000004415 -0.000005043 0.000005390 22 6 -0.000000998 0.000001495 -0.000001089 23 6 0.000006825 0.000001100 0.000005860 24 6 -0.000001104 -0.000001580 -0.000002839 25 6 0.000004471 0.000003664 0.000004330 26 6 0.000000428 -0.000000715 -0.000003353 27 6 -0.000000707 0.000000206 0.000002989 28 6 -0.000001683 -0.000000371 -0.000003925 29 6 0.000001236 0.000002407 -0.000000685 30 6 -0.000000571 0.000000103 0.000002126 31 6 0.000003082 0.000003794 -0.000005645 32 1 0.000000944 -0.000003410 -0.000002021 33 1 -0.000000028 -0.000000357 0.000002070 34 1 0.000000265 -0.000002722 0.000001862 35 1 -0.000000529 0.000001729 -0.000002642 36 1 -0.000000689 0.000001089 -0.000003161 37 1 0.000000718 0.000000101 -0.000004971 38 1 0.000000846 0.000002051 0.000002338 39 1 -0.000000936 0.000003158 0.000000490 40 1 0.000001692 -0.000001440 0.000000471 41 1 -0.000000112 0.000003828 0.000001264 42 1 -0.000000161 -0.000002898 0.000004394 43 1 0.000000798 -0.000003032 -0.000001925 44 1 -0.000001287 0.000001832 0.000006504 45 1 0.000000299 -0.000002971 -0.000001093 46 1 -0.000000250 0.000002230 -0.000001921 47 1 0.000000254 -0.000001424 -0.000001330 48 1 -0.000000648 0.000003307 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008953 RMS 0.000002741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004631 RMS 0.000001047 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.11D-09 DEPred=-2.08D-09 R= 5.33D-01 Trust test= 5.33D-01 RLast= 3.07D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00007 0.00132 0.00343 0.00414 0.00536 Eigenvalues --- 0.00737 0.00996 0.01288 0.01364 0.01507 Eigenvalues --- 0.01800 0.01872 0.01924 0.02054 0.02073 Eigenvalues --- 0.02134 0.02141 0.02173 0.02176 0.02181 Eigenvalues --- 0.02182 0.02203 0.02211 0.02215 0.02237 Eigenvalues --- 0.02246 0.02269 0.02277 0.02286 0.02407 Eigenvalues --- 0.02487 0.02521 0.02900 0.03397 0.03910 Eigenvalues --- 0.04740 0.04939 0.04974 0.05534 0.05602 Eigenvalues --- 0.05692 0.05882 0.06065 0.06185 0.06768 Eigenvalues --- 0.07060 0.08134 0.08983 0.09415 0.12659 Eigenvalues --- 0.14224 0.15481 0.15918 0.15985 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16056 0.16095 0.16259 0.16589 0.17198 Eigenvalues --- 0.17816 0.18707 0.20593 0.21964 0.22162 Eigenvalues --- 0.22614 0.22811 0.23476 0.23828 0.24168 Eigenvalues --- 0.24252 0.24481 0.24665 0.24952 0.25015 Eigenvalues --- 0.25099 0.25458 0.25865 0.26175 0.26631 Eigenvalues --- 0.27274 0.27935 0.28825 0.29561 0.30658 Eigenvalues --- 0.31978 0.32867 0.33830 0.34440 0.34477 Eigenvalues --- 0.34515 0.34617 0.34776 0.35105 0.35292 Eigenvalues --- 0.35403 0.35410 0.35480 0.35490 0.35543 Eigenvalues --- 0.35594 0.35645 0.35822 0.35926 0.36086 Eigenvalues --- 0.36747 0.41333 0.41692 0.42407 0.42758 Eigenvalues --- 0.43143 0.43877 0.45047 0.45450 0.46379 Eigenvalues --- 0.46684 0.46919 0.47496 0.47622 0.47876 Eigenvalues --- 0.48719 0.48808 0.48986 0.50496 0.52189 Eigenvalues --- 0.53474 0.54262 0.56604 0.57642 0.61862 Eigenvalues --- 0.63955 0.66670 1.27357 Eigenvalue 1 is 7.39D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50767 0.50723 0.47636 0.47592 0.06464 D102 D86 D4 D111 D88 1 0.06421 0.06346 -0.05101 -0.05008 0.03334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.20184595D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37282 -0.37282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037693 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00001 -0.00000 0.00001 3.30159 R2 3.23269 -0.00000 -0.00001 -0.00000 -0.00001 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53070 0.00000 -0.00000 0.00001 0.00000 2.53071 R5 2.65379 0.00000 -0.00000 0.00000 -0.00000 2.65378 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84541 R7 2.55024 0.00000 -0.00000 0.00000 -0.00000 2.55023 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53393 -0.00000 0.00000 -0.00000 -0.00000 2.53393 R10 2.45346 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60107 0.00000 0.00001 0.00000 0.00001 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 0.00000 2.94785 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89774 -0.00000 -0.00001 -0.00000 -0.00001 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84337 -0.00000 -0.00000 0.00000 -0.00000 2.84337 R21 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63645 -0.00000 -0.00001 -0.00000 -0.00001 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00001 2.61652 R30 2.62889 0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62019 -0.00000 -0.00000 -0.00000 -0.00001 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65002 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64787 -0.00000 -0.00000 -0.00000 -0.00000 2.64787 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69923 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 -0.00000 0.00000 -0.00000 1.56367 A2 1.86942 0.00000 0.00000 0.00000 0.00001 1.86943 A3 2.09765 -0.00000 0.00001 -0.00001 0.00000 2.09765 A4 1.91091 -0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 -0.00001 0.00000 -0.00000 2.27389 A6 1.95573 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87374 -0.00000 0.00000 -0.00000 0.00000 1.87374 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93171 -0.00000 0.00001 -0.00001 -0.00000 1.93170 A12 1.91955 0.00000 -0.00000 0.00001 0.00000 1.91955 A13 1.90846 0.00000 -0.00001 0.00001 0.00000 1.90846 A14 1.92486 -0.00000 0.00000 -0.00001 -0.00000 1.92486 A15 1.94159 -0.00000 0.00000 -0.00000 0.00000 1.94159 A16 1.96953 0.00000 -0.00000 0.00001 0.00001 1.96954 A17 1.85534 0.00000 -0.00001 0.00001 0.00000 1.85534 A18 1.92020 0.00000 -0.00000 0.00000 -0.00000 1.92020 A19 1.90069 -0.00000 0.00000 -0.00001 -0.00001 1.90069 A20 1.87298 -0.00000 0.00001 -0.00001 -0.00000 1.87298 A21 1.94428 0.00000 -0.00001 0.00000 -0.00000 1.94427 A22 1.89336 -0.00000 0.00000 -0.00001 -0.00001 1.89335 A23 1.87761 -0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89597 0.00000 -0.00001 0.00001 0.00000 1.89597 A25 1.94580 -0.00000 0.00001 -0.00000 0.00001 1.94580 A26 1.90590 -0.00000 0.00000 -0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14697 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02986 0.00000 -0.00000 0.00000 -0.00000 2.02986 A30 1.92495 0.00000 0.00000 0.00000 0.00001 1.92495 A31 1.93069 0.00000 0.00000 -0.00000 0.00000 1.93070 A32 1.92009 0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89650 -0.00000 -0.00000 -0.00000 -0.00001 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A37 2.10921 -0.00000 0.00000 -0.00001 -0.00000 2.10921 A38 2.19112 0.00000 0.00000 0.00001 0.00001 2.19113 A39 2.08242 0.00000 -0.00000 0.00000 -0.00000 2.08242 A40 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A41 2.15797 -0.00000 0.00000 -0.00000 0.00000 2.15797 A42 2.13395 -0.00000 0.00000 -0.00000 -0.00000 2.13395 A43 2.05633 0.00000 0.00001 0.00000 0.00001 2.05634 A44 2.09287 -0.00000 -0.00001 -0.00000 -0.00001 2.09286 A45 2.00059 -0.00000 -0.00001 -0.00000 -0.00001 2.00058 A46 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07704 A47 2.20556 0.00000 0.00001 -0.00000 0.00001 2.20556 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11060 -0.00000 0.00000 -0.00001 -0.00001 2.11060 A50 2.12393 0.00000 -0.00000 0.00001 0.00001 2.12394 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A54 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92691 A55 2.14392 0.00000 -0.00001 0.00000 -0.00000 2.14392 A56 2.21232 0.00000 0.00001 -0.00000 0.00001 2.21233 A57 1.92220 -0.00000 0.00001 -0.00000 0.00001 1.92221 A58 2.10670 0.00000 -0.00002 0.00000 -0.00001 2.10669 A59 2.25428 0.00000 0.00001 0.00000 0.00001 2.25429 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A62 2.12933 0.00000 -0.00000 0.00000 -0.00000 2.12932 A63 2.12526 -0.00000 0.00001 -0.00000 0.00000 2.12526 A64 2.08514 0.00000 -0.00000 0.00000 0.00000 2.08515 A65 2.07278 -0.00000 -0.00000 -0.00000 -0.00001 2.07277 A66 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A67 2.12293 0.00000 0.00000 0.00000 0.00001 2.12294 A68 2.15819 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A70 2.10172 -0.00000 0.00001 0.00000 0.00001 2.10172 A71 2.07202 0.00000 -0.00001 -0.00000 -0.00001 2.07201 A72 2.11016 0.00000 0.00000 0.00000 0.00001 2.11017 A73 2.07341 0.00000 -0.00000 0.00000 0.00000 2.07341 A74 2.09961 -0.00000 -0.00000 -0.00001 -0.00001 2.09960 A75 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 -0.00000 2.09025 A79 2.10015 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09280 A81 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A82 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A83 2.09593 -0.00000 0.00000 -0.00000 0.00000 2.09593 A84 3.14146 -0.00000 -0.00000 -0.00001 -0.00001 3.14145 A85 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00666 0.00000 -0.00003 0.00013 0.00010 0.00676 D2 3.12350 0.00000 -0.00000 0.00006 0.00005 3.12355 D3 -0.00404 -0.00000 0.00004 -0.00013 -0.00009 -0.00413 D4 3.13627 -0.00000 0.00007 -0.00005 0.00002 3.13629 D5 -2.80986 0.00000 -0.00003 0.00006 0.00003 -2.80983 D6 -0.72987 0.00000 -0.00004 0.00007 0.00004 -0.72983 D7 1.39162 0.00000 -0.00003 0.00006 0.00003 1.39166 D8 3.10487 0.00000 -0.00002 0.00001 -0.00001 3.10486 D9 0.00022 0.00000 -0.00001 0.00003 0.00002 0.00024 D10 -0.98539 -0.00000 0.00001 -0.00004 -0.00003 -0.98543 D11 1.10067 0.00000 0.00000 -0.00003 -0.00003 1.10063 D12 -3.12285 -0.00000 0.00001 -0.00004 -0.00004 -3.12289 D13 2.11054 -0.00000 0.00000 -0.00007 -0.00006 2.11048 D14 -2.08659 0.00000 -0.00001 -0.00006 -0.00007 -2.08665 D15 -0.02692 -0.00000 -0.00000 -0.00007 -0.00007 -0.02699 D16 -0.00542 0.00000 -0.00000 0.00000 0.00000 -0.00542 D17 -3.13960 -0.00000 -0.00000 -0.00001 -0.00001 -3.13961 D18 -3.10515 0.00000 0.00001 0.00003 0.00003 -3.10512 D19 0.04386 -0.00000 0.00001 0.00001 0.00002 0.04388 D20 -0.00726 -0.00000 0.00002 -0.00010 -0.00008 -0.00734 D21 -3.12274 -0.00000 -0.00001 -0.00002 -0.00003 -3.12277 D22 0.00411 -0.00000 0.00001 -0.00000 0.00001 0.00412 D23 -3.13562 0.00000 -0.00003 0.00003 -0.00000 -3.13563 D24 0.00510 -0.00000 0.00002 -0.00006 -0.00004 0.00506 D25 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D26 0.00791 -0.00000 0.00001 -0.00004 -0.00002 0.00789 D27 -3.14146 -0.00000 0.00001 -0.00002 -0.00001 -3.14147 D28 -0.00824 0.00000 -0.00002 0.00006 0.00004 -0.00819 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92266 0.00000 -0.00001 -0.00000 -0.00001 -0.92267 D31 1.24537 0.00000 -0.00001 0.00000 -0.00001 1.24536 D32 -2.98937 0.00000 -0.00001 0.00000 -0.00000 -2.98938 D33 -2.99322 -0.00000 -0.00000 -0.00001 -0.00001 -2.99323 D34 -0.82518 -0.00000 -0.00000 -0.00000 -0.00001 -0.82519 D35 1.22326 0.00000 -0.00000 -0.00000 -0.00000 1.22325 D36 1.17388 -0.00000 0.00000 -0.00001 -0.00001 1.17387 D37 -2.94127 0.00000 0.00000 -0.00001 -0.00001 -2.94128 D38 -0.89283 0.00000 0.00000 -0.00000 -0.00000 -0.89283 D39 1.16714 -0.00000 0.00001 -0.00002 -0.00000 1.16714 D40 -0.91737 -0.00000 0.00002 -0.00001 0.00000 -0.91736 D41 -3.01834 -0.00000 0.00002 -0.00002 -0.00000 -3.01834 D42 -3.06474 -0.00000 0.00001 -0.00001 0.00000 -3.06474 D43 1.13394 0.00000 0.00002 -0.00001 0.00001 1.13394 D44 -0.96703 -0.00000 0.00001 -0.00001 0.00000 -0.96703 D45 -0.95850 0.00000 0.00000 -0.00000 0.00000 -0.95850 D46 -3.04301 0.00000 0.00001 0.00000 0.00001 -3.04300 D47 1.13921 0.00000 0.00000 -0.00000 0.00000 1.13921 D48 -3.09453 0.00000 0.00001 -0.00002 -0.00001 -3.09454 D49 0.05142 -0.00000 0.00002 -0.00003 -0.00001 0.05141 D50 1.12803 0.00000 0.00000 -0.00001 -0.00001 1.12802 D51 -2.00921 0.00000 0.00002 -0.00003 -0.00001 -2.00923 D52 -0.98484 -0.00000 0.00001 -0.00002 -0.00001 -0.98485 D53 2.16110 -0.00000 0.00002 -0.00004 -0.00002 2.16109 D54 1.12666 0.00000 -0.00001 -0.00003 -0.00004 1.12662 D55 -0.97584 0.00000 -0.00002 -0.00003 -0.00004 -0.97588 D56 -3.06474 -0.00000 -0.00002 -0.00003 -0.00004 -3.06478 D57 -1.06903 -0.00000 -0.00001 -0.00004 -0.00005 -1.06907 D58 3.11167 -0.00000 -0.00001 -0.00004 -0.00005 3.11162 D59 1.02276 -0.00000 -0.00001 -0.00004 -0.00005 1.02271 D60 -3.11731 0.00000 -0.00002 -0.00003 -0.00004 -3.11736 D61 1.06338 0.00000 -0.00002 -0.00003 -0.00005 1.06333 D62 -1.02552 0.00000 -0.00002 -0.00003 -0.00005 -1.02557 D63 1.92319 0.00000 -0.00008 0.00005 -0.00003 1.92315 D64 -1.24628 -0.00000 -0.00005 -0.00004 -0.00009 -1.24637 D65 -2.18027 0.00000 -0.00008 0.00005 -0.00003 -2.18030 D66 0.93345 -0.00000 -0.00005 -0.00003 -0.00008 0.93337 D67 -0.11483 -0.00000 -0.00008 0.00004 -0.00004 -0.11487 D68 2.99889 -0.00000 -0.00004 -0.00005 -0.00009 2.99880 D69 -0.00139 -0.00000 0.00001 -0.00000 0.00000 -0.00138 D70 3.14107 -0.00000 0.00001 -0.00001 0.00000 3.14107 D71 3.13603 0.00000 -0.00000 0.00001 0.00001 3.13604 D72 -0.00469 0.00000 -0.00000 0.00000 0.00000 -0.00469 D73 3.14135 0.00000 -0.00001 0.00001 -0.00000 3.14135 D74 0.00811 0.00000 -0.00001 0.00001 -0.00000 0.00811 D75 0.00383 -0.00000 0.00000 -0.00001 -0.00000 0.00383 D76 -3.12941 -0.00000 0.00000 -0.00001 -0.00000 -3.12941 D77 -3.13862 -0.00000 0.00000 -0.00001 -0.00000 -3.13862 D78 0.00300 -0.00000 0.00000 -0.00001 -0.00000 0.00300 D79 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D81 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13254 0.00000 -0.00000 0.00000 0.00000 3.13255 D84 -0.00778 -0.00000 -0.00000 0.00000 0.00000 -0.00778 D85 0.00097 0.00000 -0.00004 0.00010 0.00006 0.00103 D86 -3.13921 0.00000 -0.00008 0.00002 -0.00006 -3.13927 D87 3.14053 0.00000 0.00001 0.00007 0.00008 3.14062 D88 0.00036 -0.00000 -0.00003 -0.00001 -0.00004 0.00032 D89 -3.07693 -0.00000 -0.00053 -0.00004 -0.00057 -3.07750 D90 0.06510 -0.00000 -0.00053 -0.00003 -0.00056 0.06454 D91 0.06676 0.00000 -0.00058 -0.00001 -0.00058 0.06618 D92 -3.07439 0.00000 -0.00058 -0.00000 -0.00058 -3.07497 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D97 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D98 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D101 -3.13846 0.00000 -0.00003 0.00000 -0.00003 -3.13850 D102 0.00797 0.00000 -0.00008 -0.00000 -0.00008 0.00789 D103 0.00269 -0.00000 -0.00003 -0.00000 -0.00004 0.00265 D104 -3.13407 -0.00000 -0.00008 -0.00001 -0.00008 -3.13415 D105 3.13908 -0.00000 0.00003 -0.00000 0.00003 3.13911 D106 -0.00088 -0.00000 0.00002 -0.00000 0.00002 -0.00086 D107 -0.00208 0.00000 0.00003 0.00000 0.00003 -0.00205 D108 3.14114 0.00000 0.00002 0.00000 0.00002 3.14117 D109 -0.00146 0.00000 0.00002 0.00000 0.00002 -0.00144 D110 -3.14074 0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D111 3.13538 0.00000 0.00006 0.00000 0.00006 3.13544 D112 -0.00390 0.00000 0.00004 0.00000 0.00004 -0.00386 D113 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00025 D114 -3.14041 -0.00000 -0.00001 -0.00000 -0.00001 -3.14042 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 -0.00048 -0.00000 -0.00001 -0.00000 -0.00001 -0.00048 D117 -0.00041 0.00000 0.00001 0.00000 0.00001 -0.00041 D118 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D119 3.13887 0.00000 0.00003 0.00000 0.00003 3.13890 D120 -0.00191 0.00000 0.00002 0.00000 0.00002 -0.00189 D121 0.00101 -0.00000 -0.00001 -0.00000 -0.00002 0.00100 D122 -3.14139 -0.00000 -0.00000 -0.00000 -0.00001 -3.14140 D123 -3.14150 -0.00000 -0.00001 -0.00000 -0.00001 -3.14151 D124 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002518 0.000006 NO RMS Displacement 0.000377 0.000004 NO Predicted change in Energy=-1.267345D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750557 -1.702436 2.567461 2 9 0 -3.564878 -1.123280 1.733825 3 9 0 -6.998832 -1.094851 -1.438991 4 8 0 -0.862858 0.285919 -1.253152 5 7 0 -2.130205 2.033874 0.730661 6 7 0 1.549442 -1.022107 0.232374 7 7 0 -1.827169 2.735998 -0.381279 8 7 0 -3.508207 3.733316 0.738700 9 7 0 8.649766 0.932634 -1.676087 10 6 0 -1.553520 -0.210392 -0.135663 11 6 0 -0.885211 -1.562782 0.261571 12 6 0 -1.430392 0.801177 1.026689 13 6 0 -3.029054 -0.453275 -0.475016 14 6 0 -0.803355 -2.512918 -0.934329 15 6 0 0.478611 -1.383560 0.871345 16 6 0 -3.962357 -0.893809 0.463760 17 6 0 -3.506377 -0.242509 -1.770113 18 6 0 2.650063 -0.968207 1.057168 19 6 0 -5.297373 -1.116708 0.171915 20 6 0 -4.837787 -0.452696 -2.114300 21 6 0 -3.134066 2.638876 1.382001 22 6 0 2.402203 -1.305825 2.364649 23 6 0 -5.712269 -0.886749 -1.130958 24 6 0 3.945719 -0.567275 0.491233 25 6 0 -2.683399 3.743129 -0.333198 26 6 0 5.118892 -0.565558 1.260390 27 6 0 4.019493 -0.174038 -0.852807 28 6 0 6.329036 -0.180768 0.708973 29 6 0 5.224747 0.212394 -1.415934 30 6 0 6.388825 0.211702 -0.636026 31 6 0 7.635212 0.609071 -1.209496 32 1 0 -1.527689 -2.009999 1.026332 33 1 0 -0.372689 1.031166 1.178904 34 1 0 -1.846600 0.400093 1.950758 35 1 0 -0.147295 -2.099540 -1.701782 36 1 0 -1.794283 -2.674068 -1.366462 37 1 0 -0.404639 -3.479955 -0.617188 38 1 0 -1.062232 1.239981 -1.313705 39 1 0 -2.799373 0.088965 -2.522235 40 1 0 -5.985181 -1.457393 0.936565 41 1 0 -5.195945 -0.286040 -3.123887 42 1 0 -3.547515 2.257973 2.305571 43 1 0 3.084982 -1.341241 3.201539 44 1 0 -2.703761 4.507353 -1.098115 45 1 0 5.093950 -0.871370 2.301008 46 1 0 3.113278 -0.175526 -1.447882 47 1 0 7.230395 -0.183847 1.312416 48 1 0 5.270939 0.515917 -2.456432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433210 0.000000 3 F 8.744933 4.675426 0.000000 4 O 4.599320 4.267175 6.292157 0.000000 5 N 5.062868 3.610020 6.180602 2.932069 0.000000 6 N 2.560019 5.331121 8.710438 3.120402 4.809065 7 N 5.919412 4.731524 6.522290 2.773616 1.349525 8 N 7.143447 4.957823 6.343343 4.780157 2.187935 9 N 9.346058 12.847249 15.781177 9.543958 11.100132 10 C 3.852512 2.893771 5.668541 1.404322 2.473825 11 C 2.830613 3.088901 6.362958 2.390100 3.834839 12 C 3.660410 2.959662 6.378246 2.405257 1.448072 13 C 5.010243 2.369597 4.135215 2.417501 2.906457 14 C 3.915873 4.083644 6.375699 2.817565 5.020561 15 C 1.747125 4.142634 7.831549 3.016652 4.301693 16 C 5.224079 1.350448 3.589019 3.734493 3.464007 17 C 6.250394 3.613414 3.610176 2.744937 3.650978 18 C 2.535389 6.253591 9.967348 4.387599 5.654207 19 C 6.531400 2.332626 2.343173 4.864474 4.502146 20 C 7.396644 4.108290 2.353407 4.133666 4.648423 21 C 5.944964 3.803050 6.069195 4.199860 1.340899 22 C 1.710663 6.003109 10.143552 5.126671 5.862272 23 C 7.490779 3.588066 1.339192 4.990678 4.982654 24 C 3.975974 7.632970 11.125974 5.185868 6.613634 25 C 7.061166 5.360180 6.576610 4.014099 2.087912 26 C 4.699284 8.714531 12.426023 6.544023 7.719265 27 C 4.971939 8.069349 11.072262 4.920283 6.723171 28 C 6.073622 9.991406 13.530757 7.469342 8.744362 29 C 6.289069 9.431994 12.293304 6.090225 7.875339 30 C 6.761384 10.318651 13.475207 7.278273 8.818277 31 C 8.185777 11.709235 14.734697 8.504324 10.057716 32 H 2.767685 2.331728 6.070315 3.302920 4.099190 33 H 3.265326 3.890969 7.434991 2.590474 2.072488 34 H 3.397967 2.306557 6.345924 3.353480 2.058715 35 H 4.380670 4.943314 6.929793 2.530556 5.189780 36 H 4.784981 3.892522 5.439349 3.105143 5.164832 37 H 3.825709 4.590021 7.060274 3.846585 5.932671 38 H 5.196872 4.597356 6.380467 0.976551 2.439316 39 H 6.458803 4.491056 4.495587 2.323672 3.848609 40 H 6.934699 2.570044 2.608100 5.837139 5.205015 41 H 8.352156 5.192178 2.596816 4.754201 5.444106 42 H 5.850372 3.429295 6.097111 4.874515 2.130571 43 H 2.445823 6.813393 11.103086 6.170685 6.685418 44 H 7.995639 6.361244 7.067427 4.607979 3.129135 45 H 4.430206 8.681040 12.659894 7.032420 7.943227 46 H 4.902742 7.457832 10.153817 4.007556 6.092750 47 H 6.772706 10.844262 14.521400 8.503150 9.637300 48 H 7.112977 9.915486 12.416805 6.254937 8.199919 6 7 8 9 10 6 N 0.000000 7 N 5.089344 0.000000 8 N 6.960620 2.252751 0.000000 9 N 7.607749 10.709566 12.707924 0.000000 10 C 3.228421 2.969247 4.487555 10.382025 0.000000 11 C 2.494136 4.447477 5.929285 10.044770 1.559933 12 C 3.582557 2.425559 3.605231 10.437043 1.545799 13 C 4.667611 3.409513 4.385230 11.821936 1.533413 14 C 3.019829 5.376354 7.009329 10.088782 2.549949 15 C 1.298311 4.884306 6.488046 8.866902 2.553418 16 C 5.518145 4.295185 4.657481 12.922093 2.574658 17 C 5.493544 3.690543 4.701206 12.213174 2.546784 18 C 1.376430 5.986307 7.754356 6.861510 4.434776 19 C 6.847735 5.214565 5.200490 14.217511 3.864254 20 C 6.828455 4.715396 5.237375 13.565591 3.841892 21 C 6.054724 2.196945 1.323487 12.293163 3.594407 22 C 2.313935 6.462511 7.935339 7.769832 4.806171 23 C 7.389820 5.364729 5.449634 14.487076 4.329350 24 C 2.452758 6.708138 8.609143 5.392130 5.546349 25 C 6.398772 1.322783 1.352543 11.753419 4.116550 26 C 3.742490 7.864039 9.652943 4.830585 6.826139 27 C 2.828072 6.547832 8.629402 4.831350 5.619082 28 C 4.876426 8.730398 10.587365 3.509125 7.927735 29 C 4.212930 7.560992 9.659390 3.509584 6.911059 30 C 5.069126 8.598809 10.594474 2.591008 7.969276 31 C 6.463462 9.733777 11.735935 1.162635 9.287488 32 H 3.327917 4.959390 6.082011 10.933560 2.142308 33 H 2.967564 2.730592 4.162555 9.463898 2.159609 34 H 4.063077 3.300792 3.916682 11.118062 2.193569 35 H 2.789397 5.286600 7.160579 9.305000 2.828264 36 H 4.057801 5.499135 6.958723 11.053612 2.764514 37 H 3.252876 6.381012 7.968805 10.127905 3.498833 38 H 3.785267 1.921617 4.051158 9.723615 1.932028 39 H 5.266359 3.540573 4.941401 11.511322 2.708781 40 H 7.579967 6.050645 5.754825 15.057220 4.726977 41 H 7.570107 5.291811 5.824368 13.974441 4.711949 42 H 6.405938 3.226029 2.152503 12.898984 4.003557 43 H 3.357926 7.320497 8.676799 7.741354 5.825069 44 H 7.101750 2.102371 2.149455 11.917015 4.950403 45 H 4.106764 8.252857 9.881349 5.631655 7.110774 46 H 2.446537 5.832892 7.994013 5.650911 4.847900 47 H 5.843150 9.666103 11.445125 3.491747 8.902516 48 H 4.841976 7.721279 9.880988 3.492716 7.244772 11 12 13 14 15 11 C 0.000000 12 C 2.543803 0.000000 13 C 2.523813 2.526754 0.000000 14 C 1.529587 3.901538 3.067057 0.000000 15 C 1.504644 2.905426 3.870637 2.485829 0.000000 16 C 3.155509 3.098502 1.395143 3.815163 4.486444 17 C 3.569506 3.636082 1.396258 3.627619 4.915224 18 C 3.672146 4.447670 5.904669 4.275312 2.218615 19 C 4.435561 4.400280 2.450293 4.834189 5.824294 20 C 4.743408 4.800870 2.441059 4.681185 6.168037 21 C 4.895574 2.530985 3.608453 6.110530 5.430671 22 C 3.911017 4.573662 6.187818 4.755621 2.436433 23 C 5.069186 5.083208 2.796033 5.174990 6.525568 24 C 4.937778 5.573325 7.042307 5.326486 3.582129 25 C 5.633820 3.474824 4.213004 6.560035 6.142652 26 C 6.167766 6.694453 8.331462 6.609237 4.727863 27 C 5.217908 5.846777 7.064185 5.360677 4.119889 28 C 7.359042 7.827765 9.436628 7.681821 5.974994 29 C 6.580034 7.113645 8.333887 6.633045 5.504955 30 C 7.540959 8.015751 9.442699 7.696752 6.304575 31 C 8.915076 9.339305 10.742189 9.001775 7.714754 32 H 1.094368 2.812860 2.632780 2.149832 2.107530 33 H 2.798704 1.093069 3.463422 4.148706 2.578800 34 H 2.762337 1.089954 2.830339 4.230571 3.123005 35 H 2.165036 4.183904 3.538316 1.090999 2.743240 36 H 2.170682 4.235200 2.692816 1.092999 3.440820 37 H 2.163034 4.699212 4.008561 1.093029 2.718590 38 H 3.219987 2.409468 2.727436 3.780899 3.745880 39 H 3.760567 3.869912 2.130232 3.643533 4.942661 40 H 5.145525 5.084817 3.426295 5.609430 6.464543 41 H 5.627950 5.708652 3.426354 5.389619 7.026166 42 H 5.085663 2.870540 3.918078 6.386609 5.614931 43 H 4.945191 5.450553 7.189365 5.796326 3.496392 44 H 6.480927 4.457802 5.010179 7.274790 6.979192 45 H 6.355133 6.854805 8.594435 6.923893 4.858768 46 H 4.564495 5.265205 6.225099 4.589897 3.712093 47 H 8.298722 8.721304 10.417475 8.661037 6.871713 48 H 7.043202 7.557866 8.588086 6.956125 6.135839 16 17 18 19 20 16 C 0.000000 17 C 2.371139 0.000000 18 C 6.639410 6.813363 0.000000 19 C 1.384603 2.782691 7.997967 0.000000 20 C 2.758143 1.391150 8.148121 2.424647 0.000000 21 C 3.742872 4.286819 6.824420 4.499846 4.968361 22 C 6.655131 7.289597 1.372927 8.007954 8.556067 23 C 2.367566 2.385273 8.644254 1.386542 1.385671 24 C 7.914862 7.794414 1.469610 9.264912 9.162527 25 C 4.875661 4.315939 7.250905 5.541302 5.041693 26 C 9.122031 9.147872 2.509689 10.487474 10.513645 27 C 8.121659 7.581876 2.480735 9.420333 8.951001 28 C 10.318980 10.143226 3.778379 11.676379 11.521405 29 C 9.442448 8.750137 3.760193 10.723936 10.108643 30 C 10.467983 9.970330 4.270531 11.789176 11.342995 31 C 11.813639 11.188141 5.698885 13.120152 12.550767 32 H 2.736783 3.854780 4.305797 3.967180 4.821360 33 H 4.135538 4.487644 3.626202 5.466252 5.743182 34 H 2.891673 4.124643 4.784425 4.168070 5.118511 35 H 4.549512 3.838836 4.088635 5.567765 4.988285 36 H 3.349565 3.001113 5.341925 4.130813 3.841442 37 H 4.529234 4.629370 4.294596 5.490580 5.573011 38 H 4.015367 2.894811 4.927299 5.069268 4.214371 39 H 3.351798 1.084167 6.605005 3.866795 2.148242 40 H 2.152438 3.866073 8.649930 1.083436 3.410822 41 H 3.842178 2.165465 8.916637 3.400384 1.084120 42 H 3.673975 4.781768 7.097656 4.359239 5.343014 43 H 7.573679 8.328898 2.219602 8.915880 9.582167 44 H 5.761603 4.863842 7.955528 6.322173 5.494432 45 H 9.240816 9.535991 2.743920 10.610034 10.877024 46 H 7.364436 6.627831 2.667993 8.616764 7.983757 47 H 11.247309 11.170662 4.654010 12.614117 12.548135 48 H 9.786143 8.836714 4.627850 11.011943 10.160787 21 22 23 24 25 21 C 0.000000 22 C 6.868518 0.000000 23 C 5.039060 8.845313 0.000000 24 C 7.822802 2.537240 9.798484 0.000000 25 C 2.089112 7.657263 5.589835 7.950124 0.000000 26 C 8.854066 3.024530 11.096655 1.402833 9.054283 27 C 8.005014 3.774731 9.761788 1.402327 7.780935 28 C 9.897154 4.407612 12.201508 2.424253 9.884689 29 C 9.142538 4.956264 10.995801 2.425094 8.727954 30 C 10.032400 5.215371 12.160922 2.801122 9.740017 31 C 11.261142 6.620100 13.431266 4.229495 10.819610 32 H 4.931428 4.210820 4.840072 5.685593 6.023494 33 H 3.201747 3.816746 6.125763 4.655808 3.870475 34 H 2.644466 4.597150 5.108457 6.051196 4.134317 35 H 6.393990 4.864749 5.724128 4.889776 6.514724 36 H 6.129963 5.779601 4.312839 6.390401 6.560380 37 H 6.991897 4.636438 5.929554 5.351440 7.579337 38 H 3.676443 5.658068 5.116564 5.621703 3.139319 39 H 4.675161 7.272103 3.372334 7.416731 4.261250 40 H 5.010657 8.509443 2.162120 9.980652 6.289634 41 H 5.754086 9.428459 2.144576 9.834541 5.507725 42 H 1.081207 6.935654 5.136650 8.211115 3.148887 43 H 7.604512 1.080659 9.816756 2.947143 8.462825 44 H 3.134860 8.476712 6.176450 8.514309 1.081457 45 H 8.992589 2.727325 11.338121 2.164762 9.419119 46 H 7.413393 4.039628 8.859828 2.146297 7.085184 47 H 10.742190 5.067293 13.190022 3.407412 10.789462 48 H 9.480750 5.898408 11.151466 3.408554 8.842766 26 27 28 29 30 26 C 0.000000 27 C 2.414035 0.000000 28 C 1.384404 2.788045 0.000000 29 C 2.789108 1.385309 2.426780 0.000000 30 C 2.411069 2.410296 1.402365 1.401190 0.000000 31 C 3.716444 3.716708 2.451625 2.451594 1.428374 32 H 6.805749 6.137844 8.073100 7.516587 8.388717 33 H 5.719583 4.987146 6.826620 6.223733 7.048657 34 H 7.065916 6.526917 8.289781 7.834143 8.634186 35 H 6.233802 4.668022 7.171910 5.855389 7.014167 36 H 7.690134 6.349329 8.747131 7.589526 8.707725 37 H 6.521380 5.527887 7.614836 6.779485 7.731742 38 H 6.934856 5.294885 7.793626 6.371224 7.552143 39 H 8.799748 7.025175 9.687173 8.100965 9.380609 40 H 11.144535 10.244137 12.382307 11.575186 12.584711 41 H 11.211417 9.491819 12.146073 10.571488 11.859346 42 H 9.174494 8.552756 10.297711 9.746105 10.562721 43 H 2.916596 4.321272 4.252467 5.321036 5.296594 44 H 9.617217 8.196203 10.336124 9.022689 10.066840 45 H 1.084910 3.404009 2.130011 3.873926 3.387611 46 H 3.392543 1.084132 3.872099 2.147046 3.396802 47 H 2.146358 3.872748 1.084712 3.409329 2.158964 48 H 3.873948 2.147968 3.409506 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788626 0.000000 33 H 8.367144 3.256684 0.000000 34 H 9.996782 2.600926 1.779445 0.000000 35 H 8.255079 3.058775 4.260337 4.740976 0.000000 36 H 9.985942 2.497503 4.714720 4.522959 1.776258 37 H 9.039367 2.474504 4.855634 4.871178 1.774292 38 H 8.720920 4.031724 2.594643 3.460834 3.484267 39 H 10.529689 4.314529 4.524927 4.583912 3.534999 40 H 13.942416 4.492513 6.144243 4.648301 6.438489 41 H 13.004027 5.801073 6.596426 6.118898 5.549778 42 H 11.837566 4.892008 3.585241 2.543761 6.827027 43 H 6.630652 5.143490 4.655626 5.377471 5.921586 44 H 11.050040 6.955019 4.764723 5.186514 7.109920 45 H 4.579668 6.838668 5.896008 7.064739 6.708306 46 H 4.595684 5.570062 4.528584 6.040073 3.794421 47 H 2.674442 8.951017 7.700712 9.118130 8.196680 48 H 2.674569 8.045572 6.732880 8.372341 6.063610 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982269 4.816157 0.000000 39 H 3.159173 4.701186 2.408950 0.000000 40 H 4.934355 6.135745 6.047725 4.950141 0.000000 41 H 4.512485 6.280227 4.763725 2.499234 4.299096 42 H 6.393957 7.165474 4.506895 5.345281 4.649768 43 H 6.815445 5.597698 6.652031 8.332629 9.349409 44 H 7.243754 8.325523 3.662897 4.643211 7.105338 45 H 8.009233 6.749449 7.444631 9.300025 11.178206 46 H 5.507586 4.897452 4.410957 6.015283 9.492667 47 H 9.737680 8.537062 8.814276 10.741285 13.282117 48 H 7.828244 7.180667 6.476044 8.081865 11.920848 41 42 43 44 45 41 H 0.000000 42 H 6.218387 0.000000 43 H 10.473691 7.599152 0.000000 44 H 5.769865 4.166138 9.284536 0.000000 45 H 11.647061 9.190633 2.251153 10.064243 0.000000 46 H 8.477287 8.023496 4.793412 7.475937 4.296677 47 H 13.194891 11.095593 4.700297 11.247465 2.452427 48 H 10.518758 10.172343 6.343506 9.020666 4.958742 46 47 48 46 H 0.000000 47 H 4.956810 0.000000 48 H 2.480074 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0624485 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8081055013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000003 -0.000028 -0.000000 Rot= 1.000000 -0.000009 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2304 1783. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001330 -0.000000279 -0.000004384 2 9 -0.000000445 -0.000002427 -0.000000695 3 9 -0.000003587 0.000001067 -0.000000666 4 8 -0.000000491 -0.000000031 -0.000001029 5 7 -0.000004086 0.000000494 0.000006308 6 7 -0.000000021 -0.000000173 0.000000382 7 7 0.000000216 0.000002361 0.000005003 8 7 0.000003137 -0.000001165 0.000004693 9 7 -0.000002933 0.000001629 0.000001070 10 6 0.000000744 -0.000002858 0.000004278 11 6 0.000000626 0.000001327 -0.000002364 12 6 0.000001077 -0.000002334 -0.000001834 13 6 -0.000001292 0.000000728 -0.000003465 14 6 -0.000000716 0.000001464 -0.000003126 15 6 0.000001256 -0.000002846 -0.000000814 16 6 0.000002441 -0.000000942 0.000002308 17 6 0.000000786 0.000002628 0.000001835 18 6 -0.000000396 0.000000655 -0.000002058 19 6 -0.000003949 -0.000000367 -0.000003066 20 6 -0.000002455 0.000001771 0.000000468 21 6 0.000002538 -0.000004811 0.000003222 22 6 0.000001813 -0.000005361 -0.000001454 23 6 0.000005649 0.000001765 0.000002891 24 6 0.000000094 -0.000000623 -0.000002030 25 6 -0.000002096 0.000000616 0.000003485 26 6 0.000001273 -0.000000670 -0.000003253 27 6 -0.000000871 0.000000951 0.000000246 28 6 -0.000002674 -0.000001012 -0.000001933 29 6 0.000000758 0.000001761 0.000000436 30 6 -0.000000271 0.000000866 -0.000000166 31 6 0.000003260 0.000003351 -0.000004189 32 1 0.000001340 -0.000002628 -0.000001881 33 1 0.000000274 -0.000000680 0.000002302 34 1 0.000000197 -0.000002955 0.000001482 35 1 -0.000000520 0.000002002 -0.000002399 36 1 -0.000000535 0.000001485 -0.000002964 37 1 0.000000283 0.000000490 -0.000004694 38 1 0.000000126 0.000002909 0.000002221 39 1 -0.000000259 0.000003072 0.000001003 40 1 0.000001246 -0.000001571 0.000000320 41 1 -0.000000435 0.000003772 0.000001075 42 1 -0.000000408 -0.000002365 0.000004151 43 1 0.000001387 -0.000003813 -0.000002481 44 1 -0.000000818 0.000001655 0.000006538 45 1 0.000000290 -0.000003111 -0.000001220 46 1 -0.000000072 0.000002144 -0.000001389 47 1 0.000000590 -0.000001359 -0.000001356 48 1 -0.000000741 0.000003417 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000002317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003470 RMS 0.000000773 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.52D-10 DEPred=-1.27D-09 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00007 0.00115 0.00316 0.00406 0.00534 Eigenvalues --- 0.00671 0.00997 0.01276 0.01372 0.01517 Eigenvalues --- 0.01800 0.01878 0.01913 0.02056 0.02073 Eigenvalues --- 0.02134 0.02141 0.02173 0.02178 0.02181 Eigenvalues --- 0.02181 0.02203 0.02211 0.02215 0.02238 Eigenvalues --- 0.02246 0.02270 0.02277 0.02286 0.02424 Eigenvalues --- 0.02489 0.02522 0.02893 0.03904 0.04635 Eigenvalues --- 0.04772 0.04946 0.04998 0.05531 0.05610 Eigenvalues --- 0.05689 0.05884 0.06111 0.06263 0.06988 Eigenvalues --- 0.07009 0.08126 0.08845 0.09356 0.12626 Eigenvalues --- 0.14196 0.15584 0.15907 0.15989 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16032 0.16071 0.16278 0.16652 0.17121 Eigenvalues --- 0.18175 0.18640 0.20594 0.21943 0.22227 Eigenvalues --- 0.22617 0.23034 0.23457 0.24028 0.24120 Eigenvalues --- 0.24173 0.24627 0.24664 0.24912 0.25014 Eigenvalues --- 0.25106 0.25732 0.25920 0.25942 0.26641 Eigenvalues --- 0.27330 0.27925 0.28953 0.29621 0.31188 Eigenvalues --- 0.31891 0.33079 0.33812 0.34431 0.34471 Eigenvalues --- 0.34526 0.34613 0.34768 0.35059 0.35289 Eigenvalues --- 0.35397 0.35409 0.35455 0.35497 0.35519 Eigenvalues --- 0.35596 0.35684 0.35832 0.35883 0.36282 Eigenvalues --- 0.36330 0.41140 0.41693 0.42397 0.42861 Eigenvalues --- 0.43356 0.43864 0.45372 0.45613 0.46392 Eigenvalues --- 0.46749 0.47037 0.47383 0.47559 0.47819 Eigenvalues --- 0.48126 0.48810 0.49161 0.49959 0.52403 Eigenvalues --- 0.53406 0.54457 0.56881 0.57761 0.61419 Eigenvalues --- 0.64210 0.65368 1.27184 Eigenvalue 1 is 7.25D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50720 -0.50682 -0.47318 -0.47280 -0.06389 D104 D102 D4 D111 D15 1 -0.06356 -0.06319 0.05250 0.04937 0.04581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.60694670D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44127 0.55873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021437 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30159 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53071 0.00000 -0.00000 0.00001 0.00001 2.53071 R5 2.65378 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84541 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55023 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00001 0.00000 2.73646 R9 2.53393 -0.00000 0.00000 -0.00001 -0.00000 2.53393 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94785 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89773 0.00000 0.00000 -0.00001 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84337 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 -0.00000 0.00001 0.00000 2.61652 R30 2.62889 0.00000 0.00000 -0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00001 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00001 -0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64787 -0.00000 0.00000 -0.00000 -0.00000 2.64787 R50 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00001 0.00001 1.86943 A3 2.09765 -0.00000 -0.00000 -0.00000 -0.00001 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27389 0.00000 0.00000 0.00000 0.00001 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87374 -0.00000 -0.00000 -0.00000 -0.00000 1.87373 A10 1.90489 0.00000 0.00000 -0.00000 0.00000 1.90489 A11 1.93170 -0.00000 0.00000 -0.00001 -0.00001 1.93169 A12 1.91955 0.00000 -0.00000 0.00001 0.00001 1.91956 A13 1.90846 0.00000 -0.00000 0.00001 0.00001 1.90847 A14 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92485 A15 1.94159 -0.00000 -0.00000 -0.00000 -0.00000 1.94159 A16 1.96954 -0.00000 -0.00000 0.00000 -0.00000 1.96953 A17 1.85534 0.00000 -0.00000 0.00001 0.00001 1.85535 A18 1.92020 0.00000 0.00000 0.00000 0.00000 1.92020 A19 1.90069 -0.00000 0.00000 -0.00001 -0.00000 1.90068 A20 1.87298 -0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94427 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89335 -0.00000 0.00000 -0.00001 -0.00001 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 0.00000 1.87762 A24 1.89597 0.00000 -0.00000 0.00001 0.00001 1.89598 A25 1.94580 -0.00000 -0.00000 0.00000 -0.00000 1.94580 A26 1.90590 0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14697 -0.00000 -0.00000 0.00000 0.00000 2.14697 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02986 0.00000 0.00000 -0.00000 0.00000 2.02986 A30 1.92495 -0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93070 -0.00000 -0.00000 0.00000 0.00000 1.93070 A32 1.92010 0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00001 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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-0.00000 0.00001 -3.14042 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13890 0.00000 -0.00002 -0.00000 -0.00002 3.13889 D120 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D121 0.00100 0.00000 0.00001 -0.00000 0.00001 0.00100 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001400 0.000006 NO RMS Displacement 0.000214 0.000004 NO Predicted change in Energy=-4.133745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750559 -1.702325 2.567521 2 9 0 -3.564889 -1.123273 1.733860 3 9 0 -6.998845 -1.094869 -1.438955 4 8 0 -0.862869 0.285843 -1.253164 5 7 0 -2.130196 2.033886 0.730577 6 7 0 1.549443 -1.022115 0.232400 7 7 0 -1.827101 2.735987 -0.381363 8 7 0 -3.508202 3.733324 0.738497 9 7 0 8.649757 0.932698 -1.676061 10 6 0 -1.553523 -0.210425 -0.135650 11 6 0 -0.885208 -1.562797 0.261626 12 6 0 -1.430398 0.801192 1.026660 13 6 0 -3.029059 -0.453313 -0.474995 14 6 0 -0.803357 -2.512970 -0.934244 15 6 0 0.478614 -1.383544 0.871388 16 6 0 -3.962363 -0.893824 0.463791 17 6 0 -3.506382 -0.242559 -1.770093 18 6 0 2.650065 -0.968183 1.057190 19 6 0 -5.297384 -1.116718 0.171950 20 6 0 -4.837795 -0.452741 -2.114275 21 6 0 -3.134096 2.638896 1.381843 22 6 0 2.402211 -1.305748 2.364686 23 6 0 -5.712276 -0.886775 -1.130924 24 6 0 3.945717 -0.567264 0.491241 25 6 0 -2.683342 3.743113 -0.333362 26 6 0 5.118965 -0.565944 1.260282 27 6 0 4.019413 -0.173634 -0.852686 28 6 0 6.329106 -0.181137 0.708869 29 6 0 5.224665 0.212815 -1.415810 30 6 0 6.388817 0.211739 -0.636013 31 6 0 7.635200 0.609124 -1.209485 32 1 0 -1.527674 -2.010000 1.026406 33 1 0 -0.372695 1.031185 1.178879 34 1 0 -1.846616 0.400148 1.950742 35 1 0 -0.147334 -2.099597 -1.701731 36 1 0 -1.794293 -2.674169 -1.366343 37 1 0 -0.404598 -3.479985 -0.617087 38 1 0 -1.062196 1.239915 -1.313725 39 1 0 -2.799377 0.088902 -2.522221 40 1 0 -5.985188 -1.457384 0.936610 41 1 0 -5.195952 -0.286094 -3.123863 42 1 0 -3.547596 2.258021 2.305402 43 1 0 3.084989 -1.341091 3.201579 44 1 0 -2.703666 4.507321 -1.098295 45 1 0 5.094082 -0.872111 2.300798 46 1 0 3.113144 -0.174824 -1.447680 47 1 0 7.230522 -0.184529 1.312224 48 1 0 5.270796 0.516648 -2.456220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433214 0.000000 3 F 8.744948 4.675427 0.000000 4 O 4.599304 4.267181 6.292145 0.000000 5 N 5.062844 3.610066 6.180593 2.932064 0.000000 6 N 2.560017 5.331136 8.710451 3.120401 4.809061 7 N 5.919363 4.731593 6.522339 2.773623 1.349527 8 N 7.143434 4.957872 6.343291 4.780128 2.187933 9 N 9.346050 12.847263 15.781191 9.543968 11.100086 10 C 3.852492 2.893778 5.668542 1.404323 2.473830 11 C 2.830610 3.088907 6.362978 2.390096 3.834845 12 C 3.660386 2.959688 6.378237 2.405259 1.448074 13 C 5.010234 2.369599 4.135217 2.417494 2.906461 14 C 3.915886 4.083638 6.375721 2.817553 5.020561 15 C 1.747123 4.142646 7.831566 3.016646 4.301691 16 C 5.224079 1.350448 3.589022 3.734490 3.464029 17 C 6.250389 3.613415 3.610178 2.744920 3.650950 18 C 2.535387 6.253607 9.967360 4.387599 5.654201 19 C 6.531410 2.332626 2.343174 4.864468 4.502160 20 C 7.396646 4.108290 2.353407 4.133649 4.648396 21 C 5.944963 3.803080 6.069118 4.199833 1.340896 22 C 1.710663 6.003126 10.143570 5.126670 5.862268 23 C 7.490785 3.588063 1.339196 4.990664 4.982645 24 C 3.975969 7.632985 11.125981 5.185869 6.613621 25 C 7.061132 5.360247 6.576623 4.014084 2.087916 26 C 4.699276 8.714598 12.426060 6.544103 7.719458 27 C 4.971933 8.069305 11.072235 4.920181 6.722913 28 C 6.073613 9.991464 13.530792 7.469414 8.744517 29 C 6.289062 9.431957 12.293281 6.090144 7.875103 30 C 6.761377 10.318664 13.475215 7.278277 8.818240 31 C 8.185771 11.709248 14.734705 8.504328 10.057671 32 H 2.767679 2.331742 6.070352 3.302922 4.099214 33 H 3.265287 3.890989 7.434986 2.590490 2.072485 34 H 3.397959 2.306581 6.345912 3.353482 2.058718 35 H 4.380702 4.943297 6.929771 2.530519 5.189754 36 H 4.784980 3.892498 5.439377 3.105162 5.164851 37 H 3.825727 4.590042 7.060336 3.846565 5.932677 38 H 5.196819 4.597381 6.380494 0.976552 2.439300 39 H 6.458793 4.491058 4.495588 2.323651 3.848565 40 H 6.934707 2.570036 2.608108 5.837131 5.205035 41 H 8.352158 5.192177 2.596816 4.754180 5.444067 42 H 5.850400 3.429301 6.096983 4.874488 2.130572 43 H 2.445830 6.813408 11.103103 6.170675 6.685393 44 H 7.995597 6.361320 7.067471 4.607971 3.129140 45 H 4.430190 8.681145 12.659947 7.032551 7.943589 46 H 4.902744 7.457739 10.153762 4.007334 6.092275 47 H 6.772695 10.844350 14.521453 8.503261 9.637568 48 H 7.112971 9.915414 12.416759 6.254795 8.199534 6 7 8 9 10 6 N 0.000000 7 N 5.089311 0.000000 8 N 6.960611 2.252746 0.000000 9 N 7.607757 10.709465 12.707854 0.000000 10 C 3.228421 2.969270 4.487545 10.382029 0.000000 11 C 2.494136 4.447487 5.929283 10.044783 1.559931 12 C 3.582562 2.425559 3.605233 10.437026 1.545799 13 C 4.667614 3.409561 4.385210 11.821942 1.533412 14 C 3.019831 5.376364 7.009311 10.088820 2.549944 15 C 1.298311 4.884286 6.488043 8.866907 2.553413 16 C 5.518153 4.295248 4.657491 12.922102 2.574660 17 C 5.493546 3.690568 4.701135 12.213181 2.546781 18 C 1.376429 5.986262 7.754353 6.861509 4.434774 19 C 6.847747 5.214629 5.200486 14.217524 3.864256 20 C 6.828461 4.715427 5.237296 13.565601 3.841889 21 C 6.054731 2.196944 1.323488 12.293132 3.594389 22 C 2.313937 6.462468 7.935346 7.769820 4.806168 23 C 7.389827 5.364777 5.449586 14.487086 4.329347 24 C 2.452757 6.708080 8.609129 5.392131 5.546348 25 C 6.398746 1.322783 1.352542 11.753315 4.116557 26 C 3.742475 7.864196 9.653184 4.830583 6.826208 27 C 2.828088 6.547501 8.629088 4.831356 5.618996 28 C 4.876417 8.730517 10.587563 3.509122 7.927794 29 C 4.212944 7.560680 9.659088 3.509590 6.910990 30 C 5.069129 8.598719 10.594423 2.591010 7.969276 31 C 6.463468 9.733678 11.735871 1.162634 9.287488 32 H 3.327914 4.959421 6.082035 10.933568 2.142314 33 H 2.967571 2.730568 4.162558 9.463880 2.159615 34 H 4.063096 3.300794 3.916691 11.118055 2.193567 35 H 2.789424 5.286574 7.160525 9.305068 2.828242 36 H 4.057811 5.499186 6.958721 11.053669 2.764526 37 H 3.252849 6.381018 7.968801 10.127908 3.498833 38 H 3.785227 1.921616 4.051129 9.723564 1.932033 39 H 5.266359 3.540572 4.941307 11.511327 2.708776 40 H 7.579976 6.050711 5.754838 15.057229 4.726976 41 H 7.570111 5.291827 5.824263 13.974449 4.711945 42 H 6.405969 3.226029 2.152502 12.898990 4.003534 43 H 3.357927 7.320428 8.676787 7.741326 5.825058 44 H 7.101714 2.102375 2.149454 11.916877 4.950418 45 H 4.106731 8.253190 9.881807 5.631658 7.110891 46 H 2.446575 5.832313 7.993448 5.650916 4.847729 47 H 5.843135 9.666343 11.445476 3.491742 8.902610 48 H 4.841997 7.720792 9.880486 3.492725 7.244654 11 12 13 14 15 11 C 0.000000 12 C 2.543807 0.000000 13 C 2.523819 2.526750 0.000000 14 C 1.529587 3.901538 3.067058 0.000000 15 C 1.504644 2.905427 3.870639 2.485833 0.000000 16 C 3.155516 3.098508 1.395144 3.815162 4.486451 17 C 3.569519 3.636063 1.396257 3.627638 4.915228 18 C 3.672144 4.447673 5.904670 4.275313 2.218614 19 C 4.435575 4.400283 2.450294 4.834198 5.824308 20 C 4.743424 4.800852 2.441058 4.681208 6.168046 21 C 4.895571 2.530988 3.608413 6.110511 5.430679 22 C 3.911017 4.573664 6.187821 4.755627 2.436435 23 C 5.069201 5.083197 2.796031 5.175006 6.525578 24 C 4.937777 5.573325 7.042307 5.326489 3.582126 25 C 5.633824 3.474827 4.213024 6.560029 6.142638 26 C 6.167748 6.694609 8.331516 6.609141 4.727849 27 C 5.217928 5.846594 7.064122 5.360807 4.119899 28 C 7.359030 7.827889 9.436676 7.681750 5.974985 29 C 6.580055 7.113487 8.333835 6.633163 5.504964 30 C 7.540966 8.015737 9.442701 7.696775 6.304576 31 C 8.915086 9.339288 10.742191 9.001804 7.714758 32 H 1.094368 2.812874 2.632799 2.149829 2.107527 33 H 2.798707 1.093070 3.463423 4.148710 2.578797 34 H 2.762349 1.089955 2.830330 4.230579 3.123021 35 H 2.165037 4.183892 3.538286 1.090999 2.743263 36 H 2.170683 4.235211 2.692832 1.093000 3.440823 37 H 2.163038 4.699217 4.008582 1.093030 2.718582 38 H 3.219977 2.409450 2.727460 3.780893 3.745845 39 H 3.760580 3.869886 2.130231 3.643557 4.942662 40 H 5.145533 5.084820 3.426294 5.609433 6.464553 41 H 5.627968 5.708627 3.426352 5.389647 7.026175 42 H 5.085664 2.870551 3.918012 6.386589 5.614959 43 H 4.945194 5.450538 7.189362 5.796341 3.496395 44 H 6.480934 4.457806 5.010217 7.274791 6.979173 45 H 6.355091 6.855086 8.594524 6.923706 4.858736 46 H 4.564538 5.264858 6.224976 4.590155 3.712119 47 H 8.298702 8.721509 10.417553 8.660916 6.871698 48 H 7.043235 7.557606 8.587995 6.956316 6.135855 16 17 18 19 20 16 C 0.000000 17 C 2.371139 0.000000 18 C 6.639418 6.813362 0.000000 19 C 1.384605 2.782692 7.997979 0.000000 20 C 2.758144 1.391150 8.148124 2.424647 0.000000 21 C 3.742854 4.286734 6.824438 4.499810 4.968265 22 C 6.655140 7.289598 1.372927 8.007970 8.556074 23 C 2.367564 2.385272 8.644260 1.386539 1.385671 24 C 7.914868 7.794411 1.469608 9.264921 9.162527 25 C 4.875708 4.315921 7.250874 5.541345 5.041677 26 C 9.122085 9.147915 2.509682 10.487523 10.513682 27 C 8.121610 7.581819 2.480736 9.420297 8.950957 28 C 10.319027 10.143266 3.778373 11.676423 11.521440 29 C 9.442406 8.750089 3.760192 10.723905 10.108606 30 C 10.467988 9.970330 4.270529 11.789185 11.342997 31 C 11.813644 11.188141 5.698885 13.120161 12.550769 32 H 2.736804 3.854807 4.305791 3.967210 4.821392 33 H 4.135544 4.487633 3.626205 5.466255 5.743171 34 H 2.891674 4.124623 4.784444 4.168067 5.118490 35 H 4.549486 3.838810 4.088666 5.567741 4.988261 36 H 3.349559 3.001165 5.341930 4.130816 3.841490 37 H 4.529263 4.629407 4.294568 5.490625 5.573061 38 H 4.015392 2.894831 4.927253 5.069296 4.214393 39 H 3.351798 1.084167 6.605001 3.866796 2.148242 40 H 2.152435 3.866073 8.649940 1.083436 3.410824 41 H 3.842178 2.165464 8.916638 3.400383 1.084119 42 H 3.673920 4.781658 7.097706 4.359155 5.342882 43 H 7.573686 8.328894 2.219600 8.915894 9.582170 44 H 5.761666 4.863849 7.955482 6.322239 5.494446 45 H 9.240902 9.536062 2.743904 10.610108 10.877082 46 H 7.364339 6.627719 2.668002 8.616690 7.983671 47 H 11.247383 11.170728 4.654003 12.614184 12.548191 48 H 9.786068 8.836629 4.627851 11.011884 10.160720 21 22 23 24 25 21 C 0.000000 22 C 6.868544 0.000000 23 C 5.038985 8.845323 0.000000 24 C 7.822812 2.537236 9.798487 0.000000 25 C 2.089115 7.657239 5.589849 7.950078 0.000000 26 C 8.854310 3.024528 11.096693 1.402832 9.054483 27 C 8.004758 3.774720 9.761750 1.402325 7.780587 28 C 9.897357 4.407605 12.201543 2.424252 9.884846 29 C 9.142299 4.956251 10.995769 2.425092 8.727615 30 C 10.032383 5.215361 12.160926 2.801122 9.739931 31 C 11.261115 6.620092 13.431270 4.229497 10.819510 32 H 4.931446 4.210815 4.840103 5.685587 6.023524 33 H 3.201760 3.816739 6.125756 4.655810 3.870467 34 H 2.644474 4.597169 5.108441 6.051211 4.134326 35 H 6.393943 4.864784 5.724102 4.889810 6.514678 36 H 6.129948 5.779602 4.312864 6.390413 6.560409 37 H 6.991895 4.636426 5.929606 5.351408 7.579335 38 H 3.676413 5.658023 5.116588 5.621654 3.139303 39 H 4.675064 7.272099 3.372334 7.416724 4.261200 40 H 5.010636 8.509457 2.162123 9.980658 6.289689 41 H 5.753973 9.428464 2.144577 9.834538 5.507687 42 H 1.081207 6.935717 5.136528 8.211161 3.148890 43 H 7.604523 1.080660 9.816765 2.947133 8.462776 44 H 3.134863 8.476673 6.176493 8.514243 1.081457 45 H 8.993029 2.727323 11.338180 2.164757 9.419523 46 H 7.412910 4.039622 8.859755 2.146299 7.084574 47 H 10.742528 5.067287 13.190078 3.407411 10.789765 48 H 9.480342 5.898393 11.151407 3.408552 8.842223 26 27 28 29 30 26 C 0.000000 27 C 2.414034 0.000000 28 C 1.384404 2.788045 0.000000 29 C 2.789105 1.385310 2.426778 0.000000 30 C 2.411069 2.410297 1.402364 1.401190 0.000000 31 C 3.716447 3.716710 2.451628 2.451594 1.428376 32 H 6.805719 6.137866 8.073076 7.516609 8.388718 33 H 5.719771 4.986929 6.826769 6.223551 7.048643 34 H 7.066073 6.526770 8.289907 7.834014 8.634185 35 H 6.233741 4.668190 7.171873 5.855542 7.014221 36 H 7.690052 6.349464 8.747075 7.589657 8.707763 37 H 6.521187 5.528049 7.614678 6.779625 7.731731 38 H 6.934940 5.294660 7.793691 6.371026 7.552088 39 H 8.799789 7.025110 9.687211 8.100910 9.380606 40 H 11.144579 10.244103 12.382346 11.575156 12.584717 41 H 11.211447 9.491777 12.146102 10.571452 11.859346 42 H 9.174766 8.552549 10.297944 9.745915 10.562741 43 H 2.916598 4.321247 4.252457 5.321007 5.296572 44 H 9.617404 8.195819 10.336268 9.022307 10.066726 45 H 1.084911 3.404005 2.130016 3.873925 3.387615 46 H 3.392544 1.084132 3.872099 2.147045 3.396802 47 H 2.146358 3.872748 1.084712 3.409328 2.158964 48 H 3.873945 2.147969 3.409504 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788631 0.000000 33 H 8.367127 3.256690 0.000000 34 H 9.996777 2.600949 1.779444 0.000000 35 H 8.255139 3.058774 4.260341 4.740976 0.000000 36 H 9.985988 2.497489 4.714736 4.522965 1.776258 37 H 9.039364 2.474515 4.855632 4.871201 1.774291 38 H 8.720864 4.031728 2.594620 3.460819 3.484231 39 H 10.529687 4.314553 4.524911 4.583888 3.534977 40 H 13.942423 4.492535 6.144245 4.648298 6.438464 41 H 13.004027 5.801106 6.596409 6.118872 5.549756 42 H 11.837577 4.892025 3.585272 2.543778 6.826986 43 H 6.630630 5.143490 4.655598 5.377475 5.921630 44 H 11.049908 6.955054 4.764711 5.186524 7.109876 45 H 4.579676 6.838606 5.896346 7.065017 6.708160 46 H 4.595684 5.570113 4.528172 6.039792 3.794735 47 H 2.674447 8.950980 7.700952 9.118333 8.196596 48 H 2.674567 8.045609 6.732584 8.372123 6.063837 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982310 4.816139 0.000000 39 H 3.159242 4.701219 2.408961 0.000000 40 H 4.934345 6.135787 6.047750 4.950142 0.000000 41 H 4.512545 6.280281 4.763742 2.499233 4.299099 42 H 6.393925 7.165479 4.506865 5.345170 4.649697 43 H 6.815453 5.597704 6.651970 8.332619 9.349424 44 H 7.243798 8.325523 3.662891 4.643183 7.105416 45 H 8.009060 6.749114 7.444810 9.300095 11.178273 46 H 5.507838 4.897803 4.410544 6.015155 9.492599 47 H 9.737573 8.536822 8.814410 10.741351 13.282178 48 H 7.828450 7.180917 6.475739 8.081770 11.920792 41 42 43 44 45 41 H 0.000000 42 H 6.218240 0.000000 43 H 10.473692 7.599206 0.000000 44 H 5.769856 4.166140 9.284469 0.000000 45 H 11.647109 9.191102 2.251178 10.064641 0.000000 46 H 8.477207 8.023080 4.793389 7.475281 4.296675 47 H 13.194940 11.095958 4.700292 11.247762 2.452433 48 H 10.518695 10.171994 6.343472 9.020059 4.958741 46 47 48 46 H 0.000000 47 H 4.956810 0.000000 48 H 2.480070 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758319 0.0624489 0.0596500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8095381636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000010 -0.000002 Rot= 1.000000 0.000008 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2308 1071. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000661 -0.000002734 -0.000003608 2 9 0.000000487 -0.000002342 -0.000000743 3 9 -0.000001326 0.000001301 0.000000038 4 8 0.000000801 0.000000749 -0.000000228 5 7 -0.000002208 -0.000000655 0.000003757 6 7 0.000000187 -0.000000181 -0.000000323 7 7 0.000000728 0.000000289 0.000003350 8 7 0.000000744 -0.000001969 0.000004851 9 7 -0.000001609 0.000002266 -0.000000255 10 6 0.000000481 -0.000000816 0.000002136 11 6 0.000000399 0.000000022 -0.000001687 12 6 0.000000660 -0.000001226 -0.000000281 13 6 -0.000001252 0.000000494 -0.000001823 14 6 -0.000000460 0.000000988 -0.000003645 15 6 0.000000827 -0.000001175 -0.000000721 16 6 0.000000579 -0.000001127 0.000001434 17 6 -0.000000239 0.000002263 0.000000786 18 6 -0.000000528 -0.000001265 -0.000002260 19 6 -0.000000978 -0.000000354 -0.000000973 20 6 -0.000001570 0.000001993 0.000000918 21 6 0.000001563 -0.000001811 0.000004081 22 6 0.000001244 -0.000003047 -0.000001396 23 6 0.000001948 0.000001647 0.000000529 24 6 0.000000404 -0.000000661 -0.000001652 25 6 -0.000000951 0.000000328 0.000006700 26 6 0.000001467 -0.000000704 -0.000002406 27 6 -0.000000468 0.000001320 -0.000001657 28 6 -0.000001572 -0.000001147 -0.000000971 29 6 0.000000112 0.000001708 0.000000426 30 6 0.000000030 0.000001425 -0.000001867 31 6 0.000000879 0.000002084 -0.000001288 32 1 0.000000850 -0.000001966 -0.000001992 33 1 0.000000132 -0.000001142 0.000001940 34 1 0.000000059 -0.000002842 0.000001216 35 1 -0.000000419 0.000002145 -0.000002296 36 1 -0.000000331 0.000001743 -0.000002780 37 1 -0.000000025 0.000000750 -0.000004330 38 1 -0.000000275 0.000002659 0.000002005 39 1 -0.000000287 0.000002929 0.000001194 40 1 0.000000638 -0.000001581 -0.000000041 41 1 -0.000000721 0.000003708 0.000000925 42 1 -0.000000203 -0.000002598 0.000003957 43 1 0.000001084 -0.000003758 -0.000002488 44 1 -0.000000545 0.000001166 0.000006478 45 1 0.000000693 -0.000002897 -0.000001791 46 1 -0.000000152 0.000001948 -0.000000860 47 1 0.000000508 -0.000001341 -0.000001569 48 1 -0.000000723 0.000003412 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001522 RMS 0.000000385 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.67D-10 DEPred=-4.13D-10 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.08D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00011 0.00151 0.00263 0.00407 0.00541 Eigenvalues --- 0.00555 0.00997 0.01239 0.01364 0.01513 Eigenvalues --- 0.01800 0.01879 0.01893 0.02059 0.02073 Eigenvalues --- 0.02134 0.02141 0.02167 0.02177 0.02181 Eigenvalues --- 0.02184 0.02203 0.02212 0.02216 0.02238 Eigenvalues --- 0.02244 0.02269 0.02276 0.02288 0.02443 Eigenvalues --- 0.02490 0.02522 0.02888 0.03896 0.04701 Eigenvalues --- 0.04840 0.04947 0.05161 0.05526 0.05606 Eigenvalues --- 0.05694 0.05874 0.06181 0.06348 0.07046 Eigenvalues --- 0.07082 0.08097 0.08883 0.09278 0.12438 Eigenvalues --- 0.14121 0.15421 0.15784 0.15961 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16013 0.16077 0.16277 0.16693 0.16864 Eigenvalues --- 0.18016 0.18539 0.19623 0.21911 0.22255 Eigenvalues --- 0.22581 0.23076 0.23399 0.23696 0.24095 Eigenvalues --- 0.24246 0.24499 0.24668 0.24902 0.25018 Eigenvalues --- 0.25035 0.25642 0.25787 0.26001 0.26746 Eigenvalues --- 0.27936 0.28275 0.29146 0.29806 0.31161 Eigenvalues --- 0.31866 0.32789 0.34017 0.34438 0.34469 Eigenvalues --- 0.34524 0.34732 0.34801 0.34962 0.35258 Eigenvalues --- 0.35374 0.35406 0.35420 0.35497 0.35510 Eigenvalues --- 0.35575 0.35657 0.35856 0.35905 0.36145 Eigenvalues --- 0.36829 0.41082 0.41717 0.42392 0.42843 Eigenvalues --- 0.43097 0.44409 0.45327 0.45482 0.46436 Eigenvalues --- 0.46604 0.47217 0.47339 0.47548 0.47768 Eigenvalues --- 0.48343 0.48810 0.49258 0.50789 0.52609 Eigenvalues --- 0.53255 0.54960 0.56500 0.57271 0.61488 Eigenvalues --- 0.64364 0.66112 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.30899558D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.51610 2.51610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070615 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00001 -0.00000 0.00000 3.30159 R2 3.23268 0.00000 -0.00000 -0.00000 -0.00001 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53071 0.00000 -0.00002 0.00002 0.00001 2.53072 R5 2.65379 0.00000 -0.00001 0.00001 -0.00000 2.65378 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00001 0.00000 -0.00000 2.55023 R8 2.73646 0.00000 -0.00001 0.00002 0.00001 2.73647 R9 2.53393 -0.00000 0.00001 -0.00002 -0.00001 2.53392 R10 2.45345 -0.00000 0.00000 -0.00001 -0.00001 2.45344 R11 2.60107 -0.00000 0.00000 0.00000 0.00001 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49969 R13 2.50103 -0.00000 -0.00001 0.00001 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00001 -0.00000 2.19706 R16 2.94784 -0.00000 0.00001 -0.00001 -0.00000 2.94784 R17 2.92114 -0.00000 0.00000 -0.00001 -0.00001 2.92113 R18 2.89773 0.00000 0.00000 -0.00001 -0.00001 2.89772 R19 2.89050 0.00000 -0.00000 -0.00001 -0.00001 2.89049 R20 2.84336 0.00000 0.00000 -0.00001 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00001 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00001 -0.00001 2.63643 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 -0.00001 0.00002 0.00001 2.61653 R30 2.62889 0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004742 0.000006 NO RMS Displacement 0.000706 0.000004 NO Predicted change in Energy=-5.121893D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750517 -1.702204 2.567399 2 9 0 -3.564874 -1.123666 1.733700 3 9 0 -6.998824 -1.094860 -1.439123 4 8 0 -0.862919 0.286132 -1.253055 5 7 0 -2.130373 2.033831 0.730888 6 7 0 1.549495 -1.022086 0.232289 7 7 0 -1.827305 2.736081 -0.380963 8 7 0 -3.508344 3.733291 0.739083 9 7 0 8.649991 0.932087 -1.676179 10 6 0 -1.553563 -0.210340 -0.135626 11 6 0 -0.885168 -1.562731 0.261449 12 6 0 -1.430530 0.801121 1.026825 13 6 0 -3.029075 -0.453261 -0.475027 14 6 0 -0.803273 -2.512712 -0.934567 15 6 0 0.478641 -1.383489 0.871241 16 6 0 -3.962355 -0.894000 0.463671 17 6 0 -3.506405 -0.242290 -1.770087 18 6 0 2.650085 -0.968096 1.057123 19 6 0 -5.297367 -1.116917 0.171785 20 6 0 -4.837804 -0.452487 -2.114311 21 6 0 -3.134231 2.638775 1.382277 22 6 0 2.402171 -1.305625 2.364617 23 6 0 -5.712265 -0.886754 -1.131043 24 6 0 3.945767 -0.567259 0.491187 25 6 0 -2.683529 3.743212 -0.332808 26 6 0 5.118777 -0.564729 1.260589 27 6 0 4.019747 -0.174940 -0.853104 28 6 0 6.328958 -0.180084 0.709152 29 6 0 5.225042 0.211344 -1.416251 30 6 0 6.388960 0.211439 -0.636109 31 6 0 7.635388 0.608658 -1.209608 32 1 0 -1.527601 -2.010099 1.026162 33 1 0 -0.372847 1.031149 1.179133 34 1 0 -1.846775 0.399929 1.950833 35 1 0 -0.147334 -2.099155 -1.702026 36 1 0 -1.794214 -2.673953 -1.366642 37 1 0 -0.404390 -3.479733 -0.617584 38 1 0 -1.062294 1.240204 -1.313482 39 1 0 -2.799422 0.089355 -2.522154 40 1 0 -5.985142 -1.457767 0.936389 41 1 0 -5.195967 -0.285667 -3.123866 42 1 0 -3.547710 2.257782 2.305798 43 1 0 3.084921 -1.341030 3.201530 44 1 0 -2.703877 4.507524 -1.097636 45 1 0 5.093681 -0.869745 2.301439 46 1 0 3.113664 -0.177027 -1.448379 47 1 0 7.230182 -0.182531 1.312800 48 1 0 5.271385 0.514139 -2.456954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744905 4.675430 0.000000 4 O 4.599187 4.267177 6.292145 0.000000 5 N 5.062633 3.610154 6.180572 2.932051 0.000000 6 N 2.560013 5.331166 8.710492 3.120485 4.809227 7 N 5.919154 4.731659 6.522302 2.773596 1.349526 8 N 7.143195 4.958073 6.343428 4.780146 2.187929 9 N 9.346076 12.847425 15.781322 9.544200 11.100634 10 C 3.852374 2.893772 5.668541 1.404322 2.473835 11 C 2.830605 3.088871 6.362990 2.390086 3.834862 12 C 3.660187 2.959713 6.378209 2.405255 1.448079 13 C 5.010142 2.369599 4.135220 2.417491 2.906462 14 C 3.915987 4.083569 6.375714 2.817538 5.020557 15 C 1.747125 4.142627 7.831575 3.016629 4.301712 16 C 5.223986 1.350449 3.589027 3.734483 3.464067 17 C 6.250321 3.613414 3.610180 2.744917 3.650899 18 C 2.535391 6.253613 9.967385 4.387620 5.654271 19 C 6.531341 2.332628 2.343175 4.864467 4.502184 20 C 7.396589 4.108286 2.353408 4.133646 4.648345 21 C 5.944735 3.803277 6.069219 4.199853 1.340893 22 C 1.710660 6.003066 10.143549 5.126603 5.862167 23 C 7.490726 3.588059 1.339200 4.990662 4.982625 24 C 3.975975 7.633030 11.126029 5.185953 6.613819 25 C 7.060908 5.360385 6.576675 4.014084 2.087921 26 C 4.699288 8.714473 12.426011 6.543933 7.719021 27 C 4.971945 8.069579 11.072424 4.920668 6.723963 28 C 6.073627 9.991394 13.530768 7.469318 8.744266 29 C 6.289079 9.432236 12.293478 6.090607 7.876154 30 C 6.761401 10.318784 13.475311 7.278458 8.818664 31 C 8.185800 11.709393 14.734817 8.504536 10.058168 32 H 2.767676 2.331706 6.070385 3.302924 4.099255 33 H 3.265034 3.890990 7.434968 2.590513 2.072485 34 H 3.397799 2.306589 6.345850 3.353479 2.058721 35 H 4.380833 4.943214 6.929692 2.530461 5.189710 36 H 4.785043 3.892396 5.439371 3.105208 5.164869 37 H 3.825904 4.590016 7.060390 3.846533 5.932688 38 H 5.196661 4.597402 6.380494 0.976552 2.439280 39 H 6.458738 4.491060 4.495587 2.323656 3.848493 40 H 6.934626 2.570024 2.608124 5.837124 5.205067 41 H 8.352110 5.192173 2.596815 4.754177 5.443994 42 H 5.850186 3.429545 6.097117 4.874519 2.130572 43 H 2.445815 6.813336 11.103070 6.170610 6.685286 44 H 7.995376 6.361453 7.067524 4.607975 3.129148 45 H 4.430214 8.680862 12.659824 7.032180 7.942565 46 H 4.902765 7.458191 10.154059 4.008226 6.094016 47 H 6.772702 10.844175 14.521365 8.503031 9.636954 48 H 7.112985 9.915818 12.417040 6.255481 8.201087 6 7 8 9 10 6 N 0.000000 7 N 5.089468 0.000000 8 N 6.960761 2.252737 0.000000 9 N 7.607765 10.710075 12.708475 0.000000 10 C 3.228508 2.969263 4.487595 10.382242 0.000000 11 C 2.494139 4.447482 5.929336 10.044788 1.559930 12 C 3.582726 2.425566 3.605236 10.437446 1.545795 13 C 4.667672 3.409546 4.385314 11.822121 1.533408 14 C 3.019774 5.376332 7.009355 10.088648 2.549933 15 C 1.298307 4.884287 6.488062 8.866916 2.553412 16 C 5.518192 4.295269 4.657660 12.922261 2.574651 17 C 5.493607 3.690493 4.701189 12.213351 2.546778 18 C 1.376432 5.986322 7.754382 6.861524 4.434805 19 C 6.847786 5.214639 5.200668 14.217671 3.864253 20 C 6.828511 4.715354 5.237371 13.565752 3.841884 21 C 6.054888 2.196939 1.323489 12.293690 3.594439 22 C 2.313931 6.462358 7.935189 7.769855 4.806110 23 C 7.389868 5.364743 5.449721 14.487227 4.329341 24 C 2.452756 6.708283 8.609294 5.392147 5.546432 25 C 6.398898 1.322781 1.352542 11.753967 4.116585 26 C 3.742506 7.863721 9.652573 4.830583 6.826062 27 C 2.828052 6.548662 8.630265 4.831369 5.619413 28 C 4.876437 8.730235 10.587158 3.509120 7.927717 29 C 4.212918 7.561859 9.660311 3.509602 6.911389 30 C 5.069134 8.599182 10.594868 2.591012 7.969445 31 C 6.463473 9.734225 11.736418 1.162632 9.287681 32 H 3.327901 4.959441 6.082128 10.933549 2.142325 33 H 2.967775 2.730594 4.162518 9.464366 2.159624 34 H 4.063271 3.300798 3.916689 11.118476 2.193562 35 H 2.789423 5.286494 7.160504 9.304947 2.828199 36 H 4.057787 5.499193 6.958814 11.053540 2.764544 37 H 3.252688 6.380990 7.968864 10.127517 3.498831 38 H 3.785341 1.921583 4.051132 9.723938 1.932037 39 H 5.266435 3.540462 4.941306 11.511513 2.708782 40 H 7.579995 6.050734 5.755044 15.057358 4.726963 41 H 7.570162 5.291726 5.824300 13.974594 4.711939 42 H 6.406128 3.226027 2.152504 12.899516 4.003598 43 H 3.357924 7.320318 8.676608 7.741390 5.824998 44 H 7.101864 2.102382 2.149452 11.917583 4.950447 45 H 4.106804 8.252109 9.880472 5.631642 7.110552 46 H 2.446507 5.834274 7.995409 5.650924 4.848447 47 H 5.843163 9.665671 11.444595 3.491737 8.902409 48 H 4.841950 7.722575 9.882370 3.492745 7.245229 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523818 2.526733 0.000000 14 C 1.529584 3.901538 3.067036 0.000000 15 C 1.504642 2.905453 3.870637 2.485839 0.000000 16 C 3.155499 3.098503 1.395140 3.815114 4.486442 17 C 3.569536 3.636026 1.396257 3.627648 4.915236 18 C 3.672152 4.447748 5.904693 4.275319 2.218619 19 C 4.435571 4.400272 2.450296 4.834163 5.824308 20 C 4.743439 4.800811 2.441056 4.681214 6.168053 21 C 4.895630 2.530991 3.608507 6.110560 5.430709 22 C 3.911013 4.573583 6.187773 4.755687 2.436433 23 C 5.069206 5.083166 2.796030 5.174992 6.525581 24 C 4.937780 5.573503 7.042370 5.326438 3.582127 25 C 5.633850 3.474839 4.213076 6.560035 6.142647 26 C 6.167791 6.694297 8.331403 6.609389 4.727877 27 C 5.217890 5.847422 7.064438 5.360348 4.119877 28 C 7.359060 7.827729 9.436614 7.681907 5.975004 29 C 6.580022 7.114288 8.334150 6.632728 5.504947 30 C 7.540970 8.016077 9.442836 7.696642 6.304583 31 C 8.915089 9.339676 10.742349 9.001644 7.714766 32 H 1.094370 2.812896 2.632819 2.149821 2.107522 33 H 2.798719 1.093070 3.463418 4.148728 2.578818 34 H 2.762379 1.089957 2.830294 4.230592 3.123084 35 H 2.165037 4.183877 3.538209 1.090998 2.743306 36 H 2.170682 4.235221 2.692830 1.093001 3.440827 37 H 2.163041 4.699230 4.008594 1.093031 2.718564 38 H 3.219972 2.409446 2.727463 3.780878 3.745832 39 H 3.760611 3.869849 2.130235 3.643596 4.942681 40 H 5.145512 5.084805 3.426289 5.609380 6.464538 41 H 5.627988 5.708579 3.426348 5.389668 7.026185 42 H 5.085746 2.870554 3.918127 6.386667 5.615007 43 H 4.945182 5.450454 7.189308 5.796395 3.496390 44 H 6.480958 4.457822 5.010268 7.274792 6.979179 45 H 6.355188 6.854324 8.594264 6.924243 4.858805 46 H 4.564465 5.266223 6.225509 4.589316 3.712080 47 H 8.298746 8.721082 10.417388 8.661224 6.871723 48 H 7.043170 7.558752 8.588453 6.955642 6.135819 16 17 18 19 20 16 C 0.000000 17 C 2.371136 0.000000 18 C 6.639431 6.813390 0.000000 19 C 1.384610 2.782693 7.997997 0.000000 20 C 2.758139 1.391149 8.148149 2.424644 0.000000 21 C 3.743011 4.286776 6.824482 4.499964 4.968319 22 C 6.655091 7.289564 1.372927 8.007934 8.556044 23 C 2.367562 2.385273 8.644280 1.386534 1.385672 24 C 7.914917 7.794474 1.469607 9.264969 9.162582 25 C 4.875809 4.315915 7.250915 5.541445 5.041680 26 C 9.121977 9.147827 2.509690 10.487443 10.513613 27 C 8.121877 7.582108 2.480733 9.420526 8.951194 28 C 10.318967 10.143218 3.778380 11.676380 11.521403 29 C 9.442678 8.750381 3.760195 10.724142 10.108850 30 C 10.468106 9.970458 4.270542 11.789294 11.343109 31 C 11.813784 11.188289 5.698901 13.120290 12.550898 32 H 2.736805 3.854844 4.305786 3.967224 4.821428 33 H 4.135535 4.487620 3.626291 5.466245 5.743151 34 H 2.891640 4.124568 4.784554 4.168023 5.118424 35 H 4.549398 3.838742 4.088735 5.567656 4.988186 36 H 3.349495 3.001225 5.341945 4.130762 3.841531 37 H 4.529265 4.629449 4.294506 5.490649 5.573112 38 H 4.015402 2.894815 4.927283 5.069307 4.214381 39 H 3.351798 1.084167 6.605040 3.866798 2.148239 40 H 2.152431 3.866074 8.649942 1.083435 3.410827 41 H 3.842173 2.165461 8.916665 3.400379 1.084118 42 H 3.674111 4.781726 7.097756 4.359347 5.342964 43 H 7.573626 8.328852 2.219605 8.915847 9.582132 44 H 5.761763 4.863844 7.955521 6.322338 5.494450 45 H 9.240658 9.535853 2.743931 10.609919 10.876918 46 H 7.364783 6.628203 2.668003 8.617062 7.984058 47 H 11.247226 11.170589 4.654006 12.614058 12.548078 48 H 9.786463 8.837057 4.627848 11.012226 10.161076 21 22 23 24 25 21 C 0.000000 22 C 6.868408 0.000000 23 C 5.039087 8.845291 0.000000 24 C 7.822983 2.537245 9.798535 0.000000 25 C 2.089122 7.657101 5.589902 7.950263 0.000000 26 C 8.853778 3.024525 11.096625 1.402833 9.053908 27 C 8.005830 3.774749 9.761966 1.402322 7.781807 28 C 9.897020 4.407614 12.201507 2.424256 9.884476 29 C 9.143392 4.956285 10.995993 2.425096 8.728885 30 C 10.032796 5.215393 12.161030 2.801136 9.740404 31 C 11.261613 6.620130 13.431392 4.229515 10.820086 32 H 4.931542 4.210803 4.840129 5.685573 6.023583 33 H 3.201713 3.816623 6.125737 4.656029 3.870465 34 H 2.644472 4.597138 5.108378 6.051410 4.134334 35 H 6.393939 4.864901 5.724019 4.889823 6.514621 36 H 6.130031 5.779643 4.312854 6.390388 6.560465 37 H 6.991968 4.636493 5.929647 5.351238 7.579347 38 H 3.676417 5.657930 5.116587 5.621781 3.139295 39 H 4.675064 7.272075 3.372334 7.416801 4.261143 40 H 5.010805 8.509407 2.162126 9.980689 6.289808 41 H 5.753994 9.428440 2.144578 9.834592 5.507651 42 H 1.081208 6.935590 5.136661 8.211325 3.148897 43 H 7.604365 1.080659 9.816722 2.947157 8.462628 44 H 3.134869 8.476534 6.176549 8.514432 1.081457 45 H 8.991835 2.727307 11.338019 2.164767 9.418260 46 H 7.414684 4.039666 8.860104 2.146298 7.086622 47 H 10.741771 5.067282 13.189967 3.407411 10.788936 48 H 9.481991 5.898430 11.151731 3.408552 8.844182 26 27 28 29 30 26 C 0.000000 27 C 2.414022 0.000000 28 C 1.384403 2.788033 0.000000 29 C 2.789095 1.385311 2.426764 0.000000 30 C 2.411071 2.410300 1.402361 1.401188 0.000000 31 C 3.716455 3.716717 2.451635 2.451597 1.428379 32 H 6.805762 6.137794 8.073102 7.516541 8.388702 33 H 5.719388 4.987937 6.826578 6.224505 7.049047 34 H 7.065828 6.527528 8.289801 7.834757 8.634531 35 H 6.234058 4.667744 7.172097 5.855126 7.014141 36 H 7.690293 6.349088 8.747241 7.589292 8.707669 37 H 6.521515 5.527216 7.614847 6.778822 7.731410 38 H 6.934642 5.295443 7.793515 6.371790 7.552376 39 H 8.799707 7.025428 9.687170 8.101230 9.380748 40 H 11.144489 10.244302 12.382293 11.575365 12.584808 41 H 11.211390 9.491997 12.146073 10.571679 11.859451 42 H 9.174259 8.553549 10.297623 9.746935 10.563131 43 H 2.916586 4.321311 4.252473 5.321080 5.296632 44 H 9.616803 8.197096 10.335873 9.023660 10.067226 45 H 1.084912 3.404002 2.130005 3.873917 3.387609 46 H 3.392536 1.084132 3.872089 2.147041 3.396801 47 H 2.146353 3.872737 1.084712 3.409317 2.158961 48 H 3.873935 2.147967 3.409492 1.084848 2.157795 31 32 33 34 35 31 C 0.000000 32 H 9.788612 0.000000 33 H 8.367581 3.256693 0.000000 34 H 9.997169 2.600985 1.779445 0.000000 35 H 8.255029 3.058770 4.260368 4.740981 0.000000 36 H 9.985870 2.497458 4.714768 4.522959 1.776257 37 H 9.038998 2.474536 4.855641 4.871245 1.774285 38 H 8.721199 4.031738 2.594643 3.460813 3.484169 39 H 10.529849 4.314600 4.524905 4.583842 3.534933 40 H 13.942534 4.492527 6.144223 4.648248 6.438370 41 H 13.004149 5.801147 6.596385 6.118800 5.549690 42 H 11.838048 4.892149 3.585213 2.543776 6.827013 43 H 6.630700 5.143466 4.655479 5.377435 5.921747 44 H 11.050525 6.955110 4.764721 5.186534 7.109811 45 H 4.579673 6.838722 5.895413 7.064341 6.708757 46 H 4.595683 5.569995 4.529820 6.040983 3.793814 47 H 2.674455 8.951030 7.700450 9.117976 8.196973 48 H 2.674569 8.045501 6.733928 8.373162 6.063146 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982355 4.816110 0.000000 39 H 3.159354 4.701271 2.408932 0.000000 40 H 4.934261 6.135794 6.047759 4.950142 0.000000 41 H 4.512612 6.280344 4.763720 2.499225 4.299103 42 H 6.394026 7.165592 4.506878 5.345197 4.649910 43 H 6.815485 5.597765 6.651879 8.332589 9.349359 44 H 7.243857 8.325526 3.662891 4.643124 7.105537 45 H 8.009562 6.749928 7.444163 9.299892 11.178078 46 H 5.507139 4.896406 4.411957 6.015691 9.492928 47 H 9.737880 8.537249 8.814005 10.741217 13.282044 48 H 7.827860 7.179744 6.476896 8.082241 11.921098 41 42 43 44 45 41 H 0.000000 42 H 6.218291 0.000000 43 H 10.473659 7.599051 0.000000 44 H 5.769818 4.166145 9.284320 0.000000 45 H 11.646971 9.189944 2.251087 10.063332 0.000000 46 H 8.477560 8.024714 4.793474 7.477421 4.296681 47 H 13.194841 11.095229 4.700278 11.246881 2.452409 48 H 10.519026 10.173521 6.343558 9.022177 4.958732 46 47 48 46 H 0.000000 47 H 4.956800 0.000000 48 H 2.480059 4.305030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0624458 0.0596500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7999052829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000039 0.000001 Rot= 1.000000 -0.000013 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3524 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000847 -0.000003200 -0.000003348 2 9 0.000000234 -0.000002185 -0.000001479 3 9 0.000001293 0.000001454 0.000001025 4 8 0.000002190 0.000000178 -0.000000686 5 7 0.000001466 -0.000001646 0.000003726 6 7 0.000002205 0.000001557 -0.000003213 7 7 0.000003715 -0.000001837 -0.000000378 8 7 -0.000001638 -0.000001150 0.000006190 9 7 0.000000958 0.000003399 -0.000002563 10 6 0.000000749 0.000001340 0.000000253 11 6 -0.000000389 -0.000002229 0.000000105 12 6 -0.000000145 0.000000538 0.000001995 13 6 -0.000001851 0.000000525 -0.000002566 14 6 0.000000236 -0.000001079 -0.000005220 15 6 -0.000000275 -0.000001568 0.000001664 16 6 -0.000003536 -0.000002352 0.000002468 17 6 -0.000001337 0.000001901 -0.000000267 18 6 -0.000003509 -0.000003331 -0.000002498 19 6 0.000004766 -0.000000414 0.000003840 20 6 -0.000001055 0.000002286 0.000001591 21 6 -0.000001998 0.000000145 0.000003249 22 6 0.000002438 -0.000002146 -0.000000719 23 6 -0.000002323 0.000002130 -0.000004336 24 6 0.000001775 -0.000000028 -0.000000087 25 6 -0.000002043 -0.000000874 0.000011579 26 6 0.000002087 -0.000001662 0.000000037 27 6 -0.000000096 0.000002801 -0.000006180 28 6 0.000000465 -0.000001587 0.000002052 29 6 -0.000001580 0.000001775 -0.000000703 30 6 0.000000498 0.000002330 -0.000004929 31 6 -0.000003496 -0.000000056 0.000003464 32 1 0.000000937 -0.000000196 -0.000002571 33 1 0.000000090 -0.000001724 0.000001355 34 1 0.000000592 -0.000002221 0.000000445 35 1 -0.000000107 0.000002385 -0.000002483 36 1 0.000000443 0.000002285 -0.000002257 37 1 -0.000000794 0.000001462 -0.000003705 38 1 -0.000000731 0.000002720 0.000002336 39 1 -0.000000044 0.000002793 0.000001568 40 1 -0.000000593 -0.000001724 -0.000000528 41 1 -0.000001216 0.000003592 0.000000417 42 1 0.000000535 -0.000002278 0.000003373 43 1 0.000001279 -0.000004038 -0.000002619 44 1 0.000000216 0.000000329 0.000006244 45 1 0.000000534 -0.000002372 -0.000002837 46 1 0.000000515 0.000001942 -0.000000228 47 1 0.000000426 -0.000001362 -0.000001518 48 1 -0.000001038 0.000003390 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011579 RMS 0.000002427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004172 RMS 0.000000974 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 4.37D-11 DEPred=-5.12D-10 R=-8.52D-02 Trust test=-8.52D-02 RLast= 2.25D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00128 0.00279 0.00401 0.00537 Eigenvalues --- 0.00548 0.00997 0.01284 0.01367 0.01492 Eigenvalues --- 0.01801 0.01873 0.01916 0.02057 0.02073 Eigenvalues --- 0.02135 0.02141 0.02158 0.02178 0.02182 Eigenvalues --- 0.02185 0.02204 0.02211 0.02215 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02288 0.02450 Eigenvalues --- 0.02483 0.02521 0.02895 0.03883 0.04603 Eigenvalues --- 0.04836 0.04929 0.05097 0.05513 0.05615 Eigenvalues --- 0.05698 0.05873 0.06177 0.06329 0.07077 Eigenvalues --- 0.07154 0.08010 0.08911 0.09309 0.12277 Eigenvalues --- 0.14075 0.15499 0.15697 0.15944 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16020 0.16069 0.16220 0.16628 0.16876 Eigenvalues --- 0.17672 0.18607 0.19804 0.21993 0.22260 Eigenvalues --- 0.22723 0.22912 0.23468 0.23661 0.24131 Eigenvalues --- 0.24315 0.24418 0.24744 0.24904 0.25009 Eigenvalues --- 0.25019 0.25510 0.25779 0.26078 0.26806 Eigenvalues --- 0.27833 0.28079 0.29144 0.29922 0.30776 Eigenvalues --- 0.32103 0.33141 0.33986 0.34444 0.34471 Eigenvalues --- 0.34517 0.34691 0.34795 0.35141 0.35285 Eigenvalues --- 0.35401 0.35406 0.35429 0.35493 0.35516 Eigenvalues --- 0.35567 0.35642 0.35854 0.35902 0.36097 Eigenvalues --- 0.37200 0.41385 0.41774 0.42423 0.42600 Eigenvalues --- 0.42946 0.44294 0.45173 0.45567 0.46480 Eigenvalues --- 0.46741 0.47331 0.47536 0.47653 0.48066 Eigenvalues --- 0.48328 0.48829 0.49197 0.52064 0.52470 Eigenvalues --- 0.53171 0.55067 0.56161 0.57037 0.61702 Eigenvalues --- 0.64266 0.66932 1.26713 Eigenvalue 1 is 9.75D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50932 0.50894 0.47624 0.47586 0.06553 D102 D86 D4 D111 D88 1 0.06516 0.06435 -0.05269 -0.05034 0.03253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.21821195D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58712 0.22654 0.18634 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025637 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30159 -0.00000 -0.00000 -0.00001 -0.00001 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65378 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55023 -0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 -0.00000 -0.00001 -0.00000 -0.00001 2.73647 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45344 0.00000 0.00000 0.00000 0.00001 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60107 R12 2.49969 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89772 0.00000 0.00000 0.00001 0.00001 2.89773 R19 2.89049 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63643 0.00000 0.00000 0.00000 0.00001 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00001 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62017 0.00000 0.00001 0.00000 0.00001 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65000 0.00000 0.00000 0.00000 0.00001 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65008 0.00000 0.00000 0.00000 0.00001 2.65008 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69925 -0.00000 -0.00000 -0.00000 -0.00001 2.69924 A1 1.56367 -0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09765 -0.00000 -0.00000 -0.00001 -0.00001 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27390 A6 1.95575 -0.00000 -0.00000 -0.00000 -0.00001 1.95574 A7 1.79347 -0.00000 -0.00000 -0.00000 -0.00001 1.79346 A8 1.79141 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 0.00000 1.87373 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91958 -0.00000 -0.00001 -0.00000 -0.00001 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00001 -0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 -0.00001 0.00000 -0.00001 1.85536 A18 1.92021 0.00000 -0.00001 0.00000 -0.00000 1.92021 A19 1.90067 0.00000 0.00000 -0.00000 0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 0.00000 1.87297 A21 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 0.00000 1.87761 A24 1.89600 -0.00000 -0.00001 0.00000 -0.00001 1.89599 A25 1.94579 -0.00000 0.00000 -0.00000 0.00000 1.94580 A26 1.90590 0.00000 0.00000 -0.00000 0.00000 1.90590 A27 2.14697 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02986 0.00000 -0.00000 0.00000 0.00000 2.02986 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93070 -0.00000 -0.00000 -0.00000 -0.00000 1.93070 A32 1.92011 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89648 0.00000 0.00000 0.00000 0.00001 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00001 0.00000 -0.00001 2.19113 A39 2.08242 0.00000 -0.00000 0.00000 -0.00000 2.08242 A40 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 -0.00000 -0.00000 2.15797 A42 2.13395 0.00000 0.00000 -0.00000 0.00000 2.13395 A43 2.05635 -0.00000 -0.00000 -0.00000 -0.00001 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00057 0.00000 0.00000 0.00000 0.00001 2.00058 A46 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00001 -0.00000 -0.00001 2.20556 A48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 A49 2.11058 0.00000 0.00001 -0.00000 0.00001 2.11058 A50 2.12396 -0.00000 -0.00001 0.00000 -0.00001 2.12395 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 0.00000 -0.00000 2.09500 A54 1.92691 0.00000 0.00000 -0.00000 0.00000 1.92691 A55 2.14393 0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 -0.00000 -0.00000 -0.00001 1.92221 A58 2.10668 0.00000 0.00001 0.00000 0.00001 2.10669 A59 2.25429 -0.00000 -0.00000 -0.00000 -0.00000 2.25429 A60 2.06899 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12933 0.00000 -0.00000 0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00001 2.12526 A64 2.08515 0.00000 -0.00000 0.00000 -0.00000 2.08515 A65 2.07276 0.00000 0.00001 0.00000 0.00001 2.07277 A66 2.00204 0.00000 0.00001 0.00000 0.00001 2.00205 A67 2.12296 -0.00000 -0.00001 -0.00000 -0.00001 2.12295 A68 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07200 0.00000 0.00001 0.00000 0.00001 2.07200 A72 2.11017 -0.00000 -0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 0.00000 -0.00000 0.00000 -0.00000 2.07342 A74 2.09959 0.00000 0.00000 -0.00000 0.00000 2.09959 A75 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 0.00000 0.00000 -0.00000 0.00000 2.09901 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 0.00000 -0.00000 2.09025 A79 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09279 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09271 0.00000 0.00001 0.00000 0.00001 2.09272 A82 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09592 A84 3.14141 0.00000 0.00001 0.00001 0.00002 3.14143 A85 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D1 0.00674 -0.00000 0.00000 -0.00001 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00001 -0.00000 -0.00002 3.12356 D3 -0.00410 0.00000 -0.00001 0.00000 -0.00000 -0.00411 D4 3.13636 0.00000 -0.00004 0.00000 -0.00003 3.13633 D5 -2.80977 0.00000 -0.00001 0.00002 0.00001 -2.80975 D6 -0.72975 -0.00000 -0.00002 0.00002 0.00000 -0.72975 D7 1.39172 0.00000 -0.00001 0.00002 0.00001 1.39172 D8 3.10491 0.00000 -0.00002 -0.00001 -0.00004 3.10487 D9 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D10 -0.98543 -0.00000 -0.00001 -0.00002 -0.00003 -0.98546 D11 1.10065 -0.00000 -0.00002 -0.00002 -0.00004 1.10062 D12 -3.12289 -0.00000 -0.00001 -0.00002 -0.00003 -3.12292 D13 2.11055 -0.00000 -0.00004 -0.00004 -0.00009 2.11046 D14 -2.08655 -0.00000 -0.00005 -0.00004 -0.00009 -2.08665 D15 -0.02690 -0.00000 -0.00005 -0.00004 -0.00009 -0.02699 D16 -0.00541 -0.00000 -0.00001 -0.00000 -0.00001 -0.00542 D17 -3.13960 0.00000 0.00000 0.00000 0.00001 -3.13960 D18 -3.10518 0.00000 0.00003 0.00002 0.00004 -3.10514 D19 0.04381 0.00000 0.00003 0.00002 0.00006 0.04387 D20 -0.00734 0.00000 0.00000 0.00001 0.00001 -0.00733 D21 -3.12282 0.00000 0.00002 0.00000 0.00002 -3.12280 D22 0.00414 -0.00000 -0.00001 -0.00000 -0.00001 0.00413 D23 -3.13567 -0.00000 0.00002 -0.00000 0.00002 -3.13565 D24 0.00509 -0.00000 -0.00001 -0.00000 -0.00001 0.00508 D25 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 -0.00000 0.00000 0.00000 0.00000 0.00790 D27 -3.14146 -0.00000 -0.00001 -0.00001 -0.00001 -3.14147 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D30 -0.92268 -0.00000 0.00001 -0.00000 0.00000 -0.92268 D31 1.24536 -0.00000 0.00000 0.00000 0.00000 1.24536 D32 -2.98938 -0.00000 0.00000 -0.00000 0.00000 -2.98938 D33 -2.99325 -0.00000 0.00001 -0.00000 0.00001 -2.99324 D34 -0.82520 -0.00000 0.00000 0.00000 0.00001 -0.82520 D35 1.22324 -0.00000 0.00000 -0.00000 0.00000 1.22325 D36 1.17385 0.00000 0.00001 0.00000 0.00001 1.17386 D37 -2.94129 0.00000 0.00001 0.00000 0.00001 -2.94129 D38 -0.89285 0.00000 0.00001 0.00000 0.00001 -0.89284 D39 1.16709 0.00000 0.00002 0.00000 0.00002 1.16711 D40 -0.91741 0.00000 0.00002 0.00000 0.00002 -0.91739 D41 -3.01839 0.00000 0.00002 0.00000 0.00002 -3.01837 D42 -3.06479 0.00000 0.00002 -0.00000 0.00002 -3.06478 D43 1.13389 -0.00000 0.00002 -0.00000 0.00002 1.13391 D44 -0.96709 -0.00000 0.00002 -0.00000 0.00002 -0.96707 D45 -0.95853 -0.00000 0.00001 0.00000 0.00001 -0.95852 D46 -3.04303 -0.00000 0.00001 0.00000 0.00001 -3.04302 D47 1.13918 -0.00000 0.00001 0.00000 0.00001 1.13919 D48 -3.09458 -0.00000 0.00002 -0.00000 0.00002 -3.09457 D49 0.05133 -0.00000 0.00002 -0.00001 0.00002 0.05135 D50 1.12798 -0.00000 0.00001 -0.00000 0.00001 1.12800 D51 -2.00929 -0.00000 0.00002 -0.00001 0.00001 -2.00928 D52 -0.98492 0.00000 0.00002 -0.00000 0.00002 -0.98489 D53 2.16100 0.00000 0.00003 -0.00001 0.00002 2.16102 D54 1.12651 0.00000 0.00004 0.00002 0.00005 1.12656 D55 -0.97599 0.00000 0.00004 0.00002 0.00005 -0.97593 D56 -3.06489 0.00000 0.00004 0.00002 0.00005 -3.06484 D57 -1.06918 0.00000 0.00004 0.00001 0.00005 -1.06913 D58 3.11151 0.00000 0.00004 0.00002 0.00005 3.11156 D59 1.02260 0.00000 0.00004 0.00002 0.00005 1.02266 D60 -3.11745 -0.00000 0.00003 0.00002 0.00005 -3.11740 D61 1.06324 -0.00000 0.00003 0.00002 0.00005 1.06329 D62 -1.02567 0.00000 0.00003 0.00002 0.00005 -1.02562 D63 1.92291 -0.00000 0.00009 0.00001 0.00010 1.92301 D64 -1.24656 -0.00000 0.00008 0.00001 0.00009 -1.24647 D65 -2.18055 0.00000 0.00010 0.00001 0.00011 -2.18044 D66 0.93317 -0.00000 0.00008 0.00001 0.00009 0.93326 D67 -0.11513 0.00000 0.00010 0.00001 0.00011 -0.11502 D68 2.99859 0.00000 0.00008 0.00001 0.00010 2.99868 D69 -0.00140 -0.00000 0.00001 -0.00001 0.00000 -0.00140 D70 3.14105 -0.00000 0.00001 -0.00001 -0.00000 3.14105 D71 3.13605 -0.00000 -0.00000 0.00000 -0.00000 3.13605 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 3.14137 0.00000 -0.00001 0.00001 0.00000 3.14137 D74 0.00813 0.00000 -0.00001 0.00001 0.00000 0.00813 D75 0.00382 0.00000 0.00000 -0.00000 0.00000 0.00382 D76 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D77 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D78 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 -0.00000 0.00000 -0.00000 0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 0.00000 -0.00778 D85 0.00099 0.00000 0.00001 -0.00000 0.00001 0.00100 D86 -3.13935 -0.00000 0.00004 -0.00000 0.00004 -3.13931 D87 3.14065 -0.00000 -0.00002 -0.00000 -0.00003 3.14063 D88 0.00031 -0.00000 0.00001 -0.00000 0.00001 0.00032 D89 -3.07814 -0.00000 0.00035 -0.00001 0.00034 -3.07781 D90 0.06390 -0.00000 0.00035 -0.00001 0.00034 0.06424 D91 0.06546 0.00000 0.00039 -0.00001 0.00038 0.06583 D92 -3.07569 0.00000 0.00038 -0.00001 0.00037 -3.07531 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D101 -3.13853 -0.00000 0.00002 -0.00000 0.00002 -3.13851 D102 0.00780 -0.00000 0.00005 -0.00000 0.00004 0.00785 D103 0.00261 -0.00000 0.00002 -0.00000 0.00002 0.00263 D104 -3.13423 -0.00000 0.00005 -0.00000 0.00005 -3.13419 D105 3.13914 0.00000 -0.00002 0.00000 -0.00002 3.13912 D106 -0.00084 0.00000 -0.00001 -0.00000 -0.00001 -0.00085 D107 -0.00202 0.00000 -0.00002 0.00000 -0.00002 -0.00203 D108 3.14119 -0.00000 -0.00001 0.00000 -0.00001 3.14118 D109 -0.00142 -0.00000 -0.00001 -0.00000 -0.00001 -0.00143 D110 -3.14075 -0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13550 0.00000 -0.00004 0.00000 -0.00003 3.13547 D112 -0.00382 0.00000 -0.00002 0.00000 -0.00002 -0.00384 D113 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00025 D114 -3.14044 -0.00000 0.00001 -0.00000 0.00001 -3.14043 D115 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00040 0.00000 -0.00000 0.00000 -0.00000 -0.00040 D118 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D119 3.13894 0.00000 -0.00002 0.00000 -0.00002 3.13892 D120 -0.00187 -0.00000 -0.00001 0.00000 -0.00001 -0.00188 D121 0.00098 -0.00000 0.00001 0.00000 0.00001 0.00099 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00072 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001721 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-4.475631D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750537 -1.702293 2.567428 2 9 0 -3.564867 -1.123506 1.733764 3 9 0 -6.998847 -1.094822 -1.439025 4 8 0 -0.862891 0.286012 -1.253107 5 7 0 -2.130290 2.033845 0.730768 6 7 0 1.549473 -1.022096 0.232325 7 7 0 -1.827198 2.736044 -0.381111 8 7 0 -3.508294 3.733280 0.738842 9 7 0 8.649891 0.932361 -1.676121 10 6 0 -1.553543 -0.210379 -0.135644 11 6 0 -0.885184 -1.562765 0.261508 12 6 0 -1.430466 0.801140 1.026755 13 6 0 -3.029070 -0.453278 -0.475018 14 6 0 -0.803314 -2.512823 -0.934452 15 6 0 0.478631 -1.383524 0.871289 16 6 0 -3.962355 -0.893921 0.463724 17 6 0 -3.506406 -0.242386 -1.770088 18 6 0 2.650076 -0.968144 1.057140 19 6 0 -5.297374 -1.116815 0.171867 20 6 0 -4.837816 -0.452564 -2.114285 21 6 0 -3.134183 2.638800 1.382095 22 6 0 2.402191 -1.305709 2.364631 23 6 0 -5.712279 -0.886732 -1.130977 24 6 0 3.945747 -0.567262 0.491206 25 6 0 -2.683441 3.743163 -0.333020 26 6 0 5.118838 -0.565151 1.260487 27 6 0 4.019627 -0.174472 -0.852957 28 6 0 6.329003 -0.180435 0.709066 29 6 0 5.224906 0.211883 -1.416088 30 6 0 6.388903 0.211572 -0.636061 31 6 0 7.635313 0.608865 -1.209543 32 1 0 -1.527631 -2.010064 1.026249 33 1 0 -0.372775 1.031151 1.179026 34 1 0 -1.846699 0.400003 1.950792 35 1 0 -0.147323 -2.099352 -1.701913 36 1 0 -1.794253 -2.674020 -1.366547 37 1 0 -0.404509 -3.479852 -0.617396 38 1 0 -1.062235 1.240087 -1.313578 39 1 0 -2.799415 0.089180 -2.522182 40 1 0 -5.985158 -1.457589 0.936497 41 1 0 -5.195985 -0.285808 -3.123850 42 1 0 -3.547681 2.257848 2.305624 43 1 0 3.084956 -1.341111 3.201532 44 1 0 -2.703774 4.507438 -1.097887 45 1 0 5.093815 -0.870575 2.301218 46 1 0 3.113482 -0.176249 -1.448136 47 1 0 7.230292 -0.183208 1.312614 48 1 0 5.271174 0.515050 -2.456687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.744920 4.675428 0.000000 4 O 4.599238 4.267179 6.292156 0.000000 5 N 5.062727 3.610108 6.180567 2.932061 0.000000 6 N 2.560014 5.331142 8.710481 3.120441 4.809145 7 N 5.919243 4.731630 6.522321 2.773613 1.349527 8 N 7.143306 4.957967 6.343313 4.780134 2.187931 9 N 9.346064 12.847343 15.781277 9.544094 11.100391 10 C 3.852426 2.893771 5.668543 1.404325 2.473833 11 C 2.830604 3.088880 6.362991 2.390090 3.834853 12 C 3.660276 2.959694 6.378213 2.405259 1.448076 13 C 5.010184 2.369600 4.135217 2.417500 2.906459 14 C 3.915939 4.083595 6.375731 2.817546 5.020559 15 C 1.747121 4.142625 7.831576 3.016635 4.301700 16 C 5.224020 1.350447 3.589024 3.734492 3.464043 17 C 6.250355 3.613415 3.610179 2.744931 3.650918 18 C 2.535389 6.253597 9.967377 4.387606 5.654233 19 C 6.531364 2.332627 2.343174 4.864475 4.502161 20 C 7.396617 4.108289 2.353407 4.133661 4.648360 21 C 5.944842 3.803170 6.069125 4.199842 1.340895 22 C 1.710663 6.003080 10.143559 5.126632 5.862211 23 C 7.490750 3.588061 1.339198 4.990673 4.982621 24 C 3.975973 7.632999 11.126016 5.185913 6.613726 25 C 7.061006 5.360315 6.576631 4.014083 2.087916 26 C 4.699281 8.714498 12.426029 6.543982 7.719147 27 C 4.971944 8.069470 11.072366 4.920482 6.723565 28 C 6.073619 9.991398 13.530779 7.469339 8.744320 29 C 6.289074 9.432123 12.293419 6.090429 7.875750 30 C 6.761390 10.318722 13.475283 7.278378 8.818477 31 C 8.185786 11.709320 14.734783 8.504445 10.057950 32 H 2.767672 2.331714 6.070374 3.302924 4.099233 33 H 3.265151 3.890981 7.434970 2.590505 2.072484 34 H 3.397870 2.306574 6.345864 3.353482 2.058718 35 H 4.380763 4.943253 6.929759 2.530499 5.189741 36 H 4.785015 3.892441 5.439386 3.105172 5.164847 37 H 3.825826 4.590008 7.060363 3.846553 5.932682 38 H 5.196725 4.597394 6.380510 0.976553 2.439292 39 H 6.458767 4.491058 4.495589 2.323666 3.848524 40 H 6.934653 2.570031 2.608115 5.837134 5.205040 41 H 8.352137 5.192176 2.596815 4.754194 5.444020 42 H 5.850293 3.429413 6.096993 4.874505 2.130574 43 H 2.445823 6.813357 11.103085 6.170642 6.685341 44 H 7.995471 6.361388 7.067485 4.607970 3.129141 45 H 4.430202 8.680941 12.659865 7.032301 7.942900 46 H 4.902762 7.458024 10.153967 4.007899 6.093380 47 H 6.772696 10.844214 14.521396 8.503099 9.637134 48 H 7.112982 9.915663 12.416954 6.255223 8.200505 6 7 8 9 10 6 N 0.000000 7 N 5.089385 0.000000 8 N 6.960688 2.252744 0.000000 9 N 7.607760 10.709796 12.708213 0.000000 10 C 3.228466 2.969268 4.487563 10.382148 0.000000 11 C 2.494139 4.447484 5.929304 10.044786 1.559930 12 C 3.582645 2.425559 3.605233 10.437259 1.545797 13 C 4.667649 3.409559 4.385245 11.822046 1.533413 14 C 3.019809 5.376349 7.009324 10.088729 2.549938 15 C 1.298310 4.884281 6.488050 8.866912 2.553412 16 C 5.518173 4.295264 4.657558 12.922191 2.574656 17 C 5.493589 3.690535 4.701133 12.213289 2.546784 18 C 1.376430 5.986281 7.754368 6.861517 4.434789 19 C 6.847769 5.214636 5.200547 14.217608 3.864254 20 C 6.828500 4.715393 5.237293 13.565702 3.841891 21 C 6.054813 2.196944 1.323488 12.293454 3.594409 22 C 2.313934 6.462399 7.935265 7.769839 4.806137 23 C 7.389855 5.364761 5.449612 14.487175 4.329345 24 C 2.452758 6.708179 8.609222 5.392138 5.546394 25 C 6.398819 1.322783 1.352541 11.753679 4.116567 26 C 3.742496 7.863851 9.652773 4.830585 6.826105 27 C 2.828067 6.548215 8.629829 4.831358 5.619257 28 C 4.876431 8.730289 10.587278 3.509125 7.927733 29 C 4.212930 7.561398 9.659852 3.509591 6.911238 30 C 5.069133 8.598969 10.594682 2.591010 7.969372 31 C 6.463471 9.733977 11.736190 1.162633 9.287598 32 H 3.327907 4.959430 6.082074 10.933556 2.142320 33 H 2.967676 2.730574 4.162540 9.464150 2.159621 34 H 4.063185 3.300794 3.916689 11.118287 2.193563 35 H 2.789422 5.286545 7.160517 9.304995 2.828228 36 H 4.057801 5.499179 6.958742 11.053595 2.764524 37 H 3.252789 6.381006 7.968822 10.127719 3.498830 38 H 3.785275 1.921602 4.051129 9.723761 1.932036 39 H 5.266410 3.540520 4.941280 11.511446 2.708782 40 H 7.579986 6.050726 5.754914 15.057301 4.726969 41 H 7.570154 5.291780 5.824238 13.974554 4.711948 42 H 6.406058 3.226031 2.152500 12.899302 4.003563 43 H 3.357925 7.320367 8.676706 7.741362 5.825029 44 H 7.101783 2.102376 2.149452 11.917267 4.950428 45 H 4.106779 8.252455 9.880930 5.631651 7.110662 46 H 2.446535 5.833550 7.994698 5.650914 4.848187 47 H 5.843155 9.665861 11.444882 3.491747 8.902468 48 H 4.841969 7.721899 9.881674 3.492730 7.245015 11 12 13 14 15 11 C 0.000000 12 C 2.543812 0.000000 13 C 2.523822 2.526741 0.000000 14 C 1.529586 3.901538 3.067049 0.000000 15 C 1.504644 2.905440 3.870642 2.485840 0.000000 16 C 3.155507 3.098499 1.395143 3.815138 4.486444 17 C 3.569536 3.636042 1.396256 3.627654 4.915241 18 C 3.672148 4.447709 5.904684 4.275322 2.218616 19 C 4.435575 4.400268 2.450295 4.834185 5.824307 20 C 4.743442 4.800827 2.441057 4.681226 6.168059 21 C 4.895595 2.530990 3.608443 6.110528 5.430694 22 C 3.911015 4.573618 6.187797 4.755663 2.436433 23 C 5.069209 5.083172 2.796029 5.175010 6.525584 24 C 4.937781 5.573419 7.042347 5.326470 3.582128 25 C 5.633833 3.474829 4.213044 6.560028 6.142637 26 C 6.167777 6.694383 8.331440 6.609317 4.727867 27 C 5.217908 5.847106 7.064326 5.360531 4.119889 28 C 7.359051 7.827756 9.436632 7.681870 5.974997 29 C 6.580039 7.113978 8.334037 6.632906 5.504957 30 C 7.540971 8.015926 9.442784 7.696710 6.304582 31 C 8.915090 9.339504 10.742287 9.001724 7.714763 32 H 1.094368 2.812883 2.632813 2.149825 2.107523 33 H 2.798714 1.093070 3.463422 4.148723 2.578808 34 H 2.762362 1.089956 2.830308 4.230584 3.123052 35 H 2.165038 4.183890 3.538261 1.090999 2.743283 36 H 2.170681 4.235206 2.692822 1.093000 3.440827 37 H 2.163040 4.699224 4.008583 1.093030 2.718586 38 H 3.219973 2.409446 2.727473 3.780887 3.745831 39 H 3.760603 3.869866 2.130231 3.643587 4.942681 40 H 5.145523 5.084803 3.426292 5.609410 6.464543 41 H 5.627990 5.708599 3.426350 5.389677 7.026193 42 H 5.085703 2.870558 3.918052 6.386622 5.614988 43 H 4.945187 5.450498 7.189337 5.796371 3.496392 44 H 6.480940 4.457809 5.010238 7.274786 6.979168 45 H 6.355153 6.854570 8.594351 6.924064 4.858779 46 H 4.564498 5.265723 6.225323 4.589634 3.712100 47 H 8.298732 8.721203 10.417441 8.661134 6.871714 48 H 7.043199 7.558320 8.588290 6.955906 6.135836 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.639421 6.813385 0.000000 19 C 1.384607 2.782693 7.997986 0.000000 20 C 2.758144 1.391150 8.148147 2.424647 0.000000 21 C 3.742912 4.286729 6.824462 4.499855 4.968256 22 C 6.655108 7.289587 1.372927 8.007945 8.556065 23 C 2.367563 2.385272 8.644274 1.386537 1.385670 24 C 7.914894 7.794458 1.469609 9.264948 9.162571 25 C 4.875754 4.315906 7.250888 5.541385 5.041663 26 C 9.122006 9.147863 2.509688 10.487463 10.513644 27 C 8.121780 7.582013 2.480737 9.420445 8.951122 28 C 10.318978 10.143239 3.778378 11.676387 11.521424 29 C 9.442577 8.750285 3.760195 10.724058 10.108776 30 C 10.468056 9.970418 4.270537 11.789250 11.343079 31 C 11.813725 11.188241 5.698894 13.120238 12.550862 32 H 2.736803 3.854833 4.305786 3.967218 4.821419 33 H 4.135535 4.487629 3.626247 5.466242 5.743161 34 H 2.891645 4.124589 4.784498 4.168030 5.118447 35 H 4.549452 3.838803 4.088698 5.567715 4.988255 36 H 3.349525 3.001193 5.341941 4.130794 3.841518 37 H 4.529252 4.629432 4.294559 5.490628 5.573092 38 H 4.015407 2.894840 4.927255 5.069313 4.214405 39 H 3.351799 1.084167 6.605031 3.866797 2.148243 40 H 2.152433 3.866075 8.649936 1.083436 3.410826 41 H 3.842177 2.165464 8.916666 3.400382 1.084119 42 H 3.673989 4.781663 7.097741 4.359208 5.342880 43 H 7.573649 8.328880 2.219603 8.915864 9.582157 44 H 5.761713 4.863836 7.955492 6.322282 5.494435 45 H 9.240733 9.535930 2.743922 10.609975 10.876980 46 H 7.364627 6.628042 2.668006 8.616935 7.983937 47 H 11.247270 11.170642 4.654005 12.614093 12.548124 48 H 9.786321 8.836914 4.627851 11.012106 10.160965 21 22 23 24 25 21 C 0.000000 22 C 6.868476 0.000000 23 C 5.038996 8.845306 0.000000 24 C 7.822909 2.537241 9.798520 0.000000 25 C 2.089117 7.657160 5.589859 7.950173 0.000000 26 C 8.853950 3.024522 11.096648 1.402833 9.054082 27 C 8.005433 3.774741 9.761896 1.402325 7.781345 28 C 9.897117 4.407606 12.201520 2.424254 9.884570 29 C 9.142982 4.956273 10.995920 2.425095 8.728398 30 C 10.032624 5.215378 12.160996 2.801129 9.740195 31 C 11.261405 6.620112 13.431351 4.229505 10.819834 32 H 4.931488 4.210806 4.840121 5.685580 6.023549 33 H 3.201741 3.816676 6.125740 4.655926 3.870461 34 H 2.644474 4.597149 5.108395 6.051315 4.134326 35 H 6.393944 4.864840 5.724085 4.889815 6.514657 36 H 6.129968 5.779628 4.312868 6.390404 6.560418 37 H 6.991922 4.636480 5.929625 5.351346 7.579337 38 H 3.676414 5.657963 5.116602 5.621711 3.139299 39 H 4.675042 7.272095 3.372334 7.416780 4.261159 40 H 5.010691 8.509422 2.162126 9.980673 6.289740 41 H 5.753946 9.428462 2.144577 9.834587 5.507650 42 H 1.081208 6.935661 5.136544 8.211262 3.148891 43 H 7.604454 1.080659 9.816742 2.947146 8.462701 44 H 3.134864 8.476590 6.176509 8.514336 1.081457 45 H 8.992243 2.727307 11.338073 2.164765 9.418679 46 H 7.414042 4.039655 8.859991 2.146300 7.085873 47 H 10.742015 5.067278 13.190005 3.407411 10.789190 48 H 9.481381 5.898418 11.151626 3.408552 8.843449 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384403 2.788040 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411070 2.410299 1.402364 1.401189 0.000000 31 C 3.716451 3.716712 2.451632 2.451594 1.428377 32 H 6.805747 6.137825 8.073094 7.516570 8.388710 33 H 5.719495 4.987552 6.826612 6.224134 7.048868 34 H 7.065886 6.527236 8.289806 7.834466 8.634376 35 H 6.233943 4.667908 7.172019 5.855284 7.014176 36 H 7.690218 6.349229 8.747194 7.589432 8.707714 37 H 6.521448 5.527568 7.614843 6.779169 7.731585 38 H 6.934721 5.295137 7.793546 6.371487 7.552240 39 H 8.799742 7.025323 9.687191 8.101125 9.380704 40 H 11.144512 10.244231 12.382302 11.575290 12.584770 41 H 11.211423 9.491937 12.146098 10.571618 11.859431 42 H 9.174431 8.553185 10.297723 9.746558 10.562976 43 H 2.916581 4.321289 4.252458 5.321052 5.296604 44 H 9.616982 8.196609 10.335970 9.023137 10.067001 45 H 1.084911 3.404006 2.130008 3.873921 3.387611 46 H 3.392541 1.084132 3.872094 2.147041 3.396800 47 H 2.146354 3.872744 1.084712 3.409323 2.158964 48 H 3.873941 2.147967 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788620 0.000000 33 H 8.367380 3.256689 0.000000 34 H 9.996993 2.600963 1.779444 0.000000 35 H 8.255077 3.058772 4.260362 4.740981 0.000000 36 H 9.985924 2.497478 4.714746 4.522953 1.776257 37 H 9.039191 2.474519 4.855644 4.871218 1.774289 38 H 8.721043 4.031733 2.594626 3.460814 3.484210 39 H 10.529797 4.314582 4.524912 4.583860 3.534983 40 H 13.942487 4.492531 6.144224 4.648257 6.438430 41 H 13.004123 5.801137 6.596398 6.118827 5.549760 42 H 11.837858 4.892083 3.585253 2.543783 6.827003 43 H 6.630666 5.143473 4.655541 5.377457 5.921683 44 H 11.050251 6.955077 4.764709 5.186525 7.109850 45 H 4.579672 6.838679 5.895717 7.064552 6.708538 46 H 4.595681 5.570044 4.529214 6.040544 3.794151 47 H 2.674453 8.951013 7.700594 9.118068 8.196840 48 H 2.674569 8.045545 6.733419 8.372767 6.063407 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982322 4.816128 0.000000 39 H 3.159291 4.701252 2.408964 0.000000 40 H 4.934309 6.135778 6.047766 4.950143 0.000000 41 H 4.512589 6.280324 4.763751 2.499233 4.299102 42 H 6.393956 7.165526 4.506873 5.345160 4.649760 43 H 6.815472 5.597748 6.651916 8.332614 9.349381 44 H 7.243808 8.325520 3.662889 4.643142 7.105473 45 H 8.009394 6.749681 7.444367 9.299968 11.178135 46 H 5.507393 4.896957 4.411431 6.015511 9.492816 47 H 9.737785 8.537153 8.814117 10.741270 13.282080 48 H 7.828080 7.180224 6.476453 8.082083 11.920991 41 42 43 44 45 41 H 0.000000 42 H 6.218221 0.000000 43 H 10.473686 7.599146 0.000000 44 H 5.769822 4.166139 9.284391 0.000000 45 H 11.647029 9.190348 2.251107 10.063763 0.000000 46 H 8.477456 8.024128 4.793447 7.476634 4.296681 47 H 13.194889 11.095473 4.700272 11.247148 2.452417 48 H 10.518931 10.172962 6.343526 9.021380 4.958737 46 47 48 46 H 0.000000 47 H 4.956805 0.000000 48 H 2.480062 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758345 0.0624471 0.0596500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8045311440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000002 0.000015 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2623 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 -0.000003165 -0.000002402 2 9 0.000000263 -0.000002425 -0.000000702 3 9 0.000000270 0.000001483 0.000000544 4 8 -0.000000116 0.000000785 0.000000279 5 7 0.000000436 -0.000001921 0.000003478 6 7 0.000000674 -0.000000064 -0.000001823 7 7 0.000000503 -0.000000178 0.000003194 8 7 0.000000014 -0.000001125 0.000005474 9 7 -0.000000219 0.000002696 -0.000001111 10 6 0.000000525 0.000000686 0.000000429 11 6 0.000000189 -0.000001207 -0.000001204 12 6 0.000000087 -0.000000481 0.000001542 13 6 -0.000000601 0.000000494 -0.000000932 14 6 -0.000000008 0.000000633 -0.000003652 15 6 0.000000228 -0.000001085 -0.000000972 16 6 -0.000000802 -0.000001231 0.000000736 17 6 -0.000000675 0.000001999 0.000000353 18 6 -0.000000954 -0.000001550 -0.000001950 19 6 0.000001434 -0.000000454 0.000001022 20 6 -0.000000446 0.000002378 0.000000977 21 6 -0.000000194 -0.000001188 0.000003758 22 6 0.000001207 -0.000002789 -0.000001731 23 6 -0.000000955 0.000001380 -0.000001143 24 6 0.000000624 -0.000000321 -0.000001175 25 6 -0.000001108 0.000000466 0.000006939 26 6 0.000000892 -0.000001353 -0.000001373 27 6 -0.000000240 0.000001572 -0.000002427 28 6 0.000000026 -0.000000986 -0.000000408 29 6 -0.000000727 0.000001883 -0.000000586 30 6 -0.000000009 0.000001457 -0.000002177 31 6 -0.000000763 0.000001481 0.000000195 32 1 0.000000573 -0.000001205 -0.000002249 33 1 0.000000180 -0.000001544 0.000001532 34 1 0.000000485 -0.000002595 0.000000845 35 1 -0.000000238 0.000002221 -0.000002447 36 1 -0.000000067 0.000001842 -0.000002674 37 1 -0.000000189 0.000000930 -0.000004063 38 1 -0.000000495 0.000001905 0.000002079 39 1 -0.000000230 0.000003032 0.000001115 40 1 0.000000033 -0.000001576 -0.000000428 41 1 -0.000000875 0.000003638 0.000000821 42 1 0.000000355 -0.000002967 0.000003664 43 1 0.000000945 -0.000003939 -0.000002425 44 1 -0.000000284 0.000001027 0.000006361 45 1 0.000000525 -0.000002620 -0.000002331 46 1 -0.000000107 0.000001923 -0.000000589 47 1 0.000000401 -0.000001303 -0.000001741 48 1 -0.000000649 0.000003359 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006939 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001051 RMS 0.000000250 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.47D-10 DEPred=-4.48D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.04D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00174 0.00280 0.00380 0.00529 Eigenvalues --- 0.00558 0.00997 0.01229 0.01368 0.01508 Eigenvalues --- 0.01800 0.01878 0.01895 0.02062 0.02073 Eigenvalues --- 0.02135 0.02142 0.02157 0.02174 0.02181 Eigenvalues --- 0.02182 0.02203 0.02212 0.02215 0.02237 Eigenvalues --- 0.02245 0.02268 0.02276 0.02287 0.02445 Eigenvalues --- 0.02489 0.02522 0.02900 0.03908 0.04658 Eigenvalues --- 0.04841 0.04956 0.05275 0.05533 0.05597 Eigenvalues --- 0.05688 0.05891 0.06241 0.06361 0.07115 Eigenvalues --- 0.07220 0.08126 0.08743 0.09313 0.12398 Eigenvalues --- 0.13793 0.14860 0.15608 0.15959 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16036 0.16047 0.16080 0.16596 0.16852 Eigenvalues --- 0.17747 0.18593 0.19529 0.21955 0.22068 Eigenvalues --- 0.22545 0.22654 0.23426 0.23677 0.24076 Eigenvalues --- 0.24177 0.24547 0.24752 0.24887 0.25012 Eigenvalues --- 0.25059 0.25352 0.25826 0.25911 0.26767 Eigenvalues --- 0.27969 0.28104 0.29204 0.30113 0.30681 Eigenvalues --- 0.31882 0.32723 0.33761 0.34447 0.34464 Eigenvalues --- 0.34512 0.34548 0.34782 0.35070 0.35315 Eigenvalues --- 0.35384 0.35408 0.35416 0.35476 0.35520 Eigenvalues --- 0.35554 0.35621 0.35719 0.35882 0.36031 Eigenvalues --- 0.36331 0.41193 0.41757 0.42379 0.42579 Eigenvalues --- 0.42987 0.43939 0.45328 0.45508 0.46172 Eigenvalues --- 0.46650 0.46726 0.47333 0.47559 0.47764 Eigenvalues --- 0.48565 0.48755 0.48840 0.49748 0.52049 Eigenvalues --- 0.53298 0.54263 0.56475 0.56873 0.61252 Eigenvalues --- 0.64207 0.65422 1.26333 Eigenvalue 1 is 9.90D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50796 -0.50733 -0.47543 -0.47480 -0.06602 D102 D86 D4 D111 D88 1 -0.06540 -0.06418 0.05343 0.05027 -0.03289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.01357037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.74021 1.74021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045058 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00001 -0.00002 -0.00000 3.30158 R2 3.23268 0.00000 -0.00001 0.00001 -0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00001 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00001 0.00001 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00001 0.00000 2.55024 R8 2.73647 -0.00000 0.00001 -0.00001 -0.00000 2.73646 R9 2.53392 0.00000 -0.00001 0.00001 0.00000 2.53392 R10 2.45345 0.00000 -0.00001 0.00001 0.00000 2.45345 R11 2.60107 -0.00000 0.00001 -0.00001 0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00001 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00001 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00001 0.00001 0.00000 2.92113 R18 2.89773 0.00000 -0.00002 0.00002 0.00001 2.89774 R19 2.89050 0.00000 -0.00001 0.00001 0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00001 0.00000 2.84337 R21 2.06806 -0.00000 0.00000 -0.00001 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00001 0.00001 0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00001 -0.00001 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00001 0.00001 0.00001 2.77716 R34 2.62018 0.00000 -0.00001 0.00002 0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00001 -0.00000 2.61854 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00001 0.00000 2.65097 R41 2.65001 0.00000 -0.00001 0.00001 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00001 -0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65008 0.00000 -0.00001 0.00001 0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00001 -0.00001 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 0.00001 -0.00001 -0.00000 1.86943 A3 2.09764 -0.00000 0.00001 -0.00001 -0.00000 2.09764 A4 1.91091 -0.00000 -0.00001 0.00001 0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 0.00001 -0.00001 0.00000 1.95574 A7 1.79346 -0.00000 0.00002 -0.00002 -0.00000 1.79346 A8 1.79140 -0.00000 0.00001 -0.00001 -0.00000 1.79140 A9 1.87373 -0.00000 -0.00001 0.00000 -0.00000 1.87372 A10 1.90489 0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00001 0.00001 -0.00000 1.93170 A12 1.91957 -0.00000 0.00002 -0.00001 0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 -0.00001 0.00000 -0.00000 1.94158 A16 1.96953 -0.00000 0.00000 -0.00000 0.00000 1.96953 A17 1.85536 0.00000 0.00001 -0.00001 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 -0.00001 0.00001 0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00001 0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 0.00001 -0.00001 0.00000 1.89599 A25 1.94580 -0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 -0.00000 0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00001 -0.00001 -0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00001 0.00000 2.10635 A29 2.02986 0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93070 -0.00000 0.00001 -0.00001 -0.00000 1.93069 A32 1.92010 -0.00000 0.00001 -0.00001 -0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00001 0.00001 0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 -0.00001 0.00001 0.00000 1.98255 A37 2.10920 0.00000 -0.00000 -0.00000 -0.00000 2.10920 A38 2.19113 -0.00000 0.00001 -0.00000 0.00000 2.19114 A39 2.08242 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04279 -0.00000 -0.00001 0.00001 0.00000 2.04279 A41 2.15797 -0.00000 0.00000 -0.00001 -0.00000 2.15797 A42 2.13395 0.00000 -0.00000 0.00000 -0.00000 2.13395 A43 2.05634 -0.00000 0.00001 -0.00001 -0.00000 2.05634 A44 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09286 A45 2.00058 0.00000 -0.00001 0.00001 -0.00000 2.00058 A46 2.07704 0.00000 -0.00000 0.00001 0.00000 2.07704 A47 2.20556 -0.00000 0.00002 -0.00001 0.00000 2.20557 A48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 A49 2.11058 0.00000 -0.00001 0.00001 0.00000 2.11058 A50 2.12395 -0.00000 0.00001 -0.00001 -0.00000 2.12395 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 0.00000 -0.00000 0.00001 0.00000 2.12158 A53 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A54 1.92691 0.00000 -0.00000 0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 0.00001 0.00000 2.14393 A56 2.21232 -0.00000 0.00001 -0.00001 -0.00000 2.21232 A57 1.92221 -0.00000 0.00001 -0.00001 0.00000 1.92221 A58 2.10669 0.00000 -0.00002 0.00001 -0.00001 2.10668 A59 2.25429 -0.00000 0.00001 0.00000 0.00001 2.25430 A60 2.06898 -0.00000 0.00001 -0.00001 -0.00000 2.06898 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12933 0.00000 -0.00000 0.00000 0.00000 2.12933 A63 2.12526 -0.00000 0.00001 -0.00001 0.00000 2.12527 A64 2.08515 0.00000 0.00000 -0.00000 0.00000 2.08515 A65 2.07277 0.00000 -0.00001 0.00001 -0.00000 2.07276 A66 2.00205 0.00000 -0.00002 0.00002 0.00000 2.00205 A67 2.12295 -0.00000 0.00002 -0.00002 -0.00000 2.12294 A68 2.15818 -0.00000 -0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 0.00000 -0.00000 0.00000 2.10945 A70 2.10173 -0.00000 0.00001 0.00000 0.00001 2.10174 A71 2.07200 0.00000 -0.00001 -0.00000 -0.00001 2.07199 A72 2.11017 -0.00000 0.00001 -0.00000 0.00000 2.11017 A73 2.07342 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D61 1.06329 -0.00000 -0.00008 0.00011 0.00002 1.06331 D62 -1.02562 0.00000 -0.00009 0.00012 0.00003 -1.02559 D63 1.92301 -0.00000 -0.00018 0.00014 -0.00004 1.92298 D64 -1.24647 -0.00000 -0.00016 0.00013 -0.00003 -1.24650 D65 -2.18044 -0.00000 -0.00018 0.00015 -0.00004 -2.18048 D66 0.93326 -0.00000 -0.00016 0.00013 -0.00003 0.93323 D67 -0.11502 -0.00000 -0.00019 0.00015 -0.00004 -0.11505 D68 2.99868 0.00000 -0.00017 0.00014 -0.00003 2.99866 D69 -0.00140 -0.00000 -0.00000 -0.00001 -0.00001 -0.00141 D70 3.14105 -0.00000 0.00000 -0.00001 -0.00001 3.14104 D71 3.13605 -0.00000 0.00000 0.00000 0.00000 3.13605 D72 -0.00469 -0.00000 0.00000 -0.00000 0.00000 -0.00469 D73 3.14137 0.00000 -0.00000 0.00001 0.00001 3.14138 D74 0.00813 0.00000 -0.00000 0.00001 0.00001 0.00814 D75 0.00382 0.00000 -0.00000 0.00000 -0.00000 0.00382 D76 -3.12942 0.00000 -0.00000 0.00000 -0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 -0.00000 0.00000 -0.00001 -0.00000 0.00299 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D84 -0.00778 0.00000 -0.00000 0.00000 0.00000 -0.00778 D85 0.00100 -0.00000 -0.00002 -0.00000 -0.00002 0.00099 D86 -3.13931 -0.00000 -0.00007 -0.00003 -0.00010 -3.13941 D87 3.14063 -0.00000 0.00005 -0.00001 0.00003 3.14066 D88 0.00032 -0.00000 -0.00001 -0.00004 -0.00005 0.00026 D89 -3.07781 -0.00000 -0.00059 -0.00016 -0.00075 -3.07855 D90 0.06424 -0.00000 -0.00059 -0.00016 -0.00075 0.06349 D91 0.06583 -0.00000 -0.00065 -0.00014 -0.00080 0.06504 D92 -3.07531 -0.00000 -0.00065 -0.00014 -0.00080 -3.07611 D93 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D96 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 -0.00001 0.00001 0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 0.00001 -0.00001 -0.00000 3.13806 D101 -3.13851 -0.00000 -0.00003 -0.00001 -0.00004 -3.13856 D102 0.00785 -0.00000 -0.00008 -0.00002 -0.00010 0.00775 D103 0.00263 0.00000 -0.00004 -0.00001 -0.00004 0.00259 D104 -3.13419 0.00000 -0.00008 -0.00002 -0.00010 -3.13429 D105 3.13912 0.00000 0.00003 0.00001 0.00004 3.13916 D106 -0.00085 0.00000 0.00002 0.00001 0.00003 -0.00082 D107 -0.00203 -0.00000 0.00003 0.00001 0.00004 -0.00200 D108 3.14118 -0.00000 0.00002 0.00001 0.00003 3.14121 D109 -0.00143 -0.00000 0.00002 0.00000 0.00002 -0.00141 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00001 -3.14075 D111 3.13547 0.00000 0.00006 0.00002 0.00008 3.13555 D112 -0.00384 -0.00000 0.00004 0.00001 0.00005 -0.00379 D113 0.00025 -0.00000 -0.00000 -0.00000 -0.00001 0.00024 D114 -3.14043 -0.00000 -0.00001 -0.00001 -0.00002 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00001 -0.00049 D117 -0.00040 -0.00000 0.00001 0.00000 0.00001 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13892 -0.00000 0.00003 0.00001 0.00004 3.13896 D120 -0.00188 0.00000 0.00002 0.00000 0.00002 -0.00185 D121 0.00099 0.00000 -0.00001 -0.00000 -0.00002 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14151 0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D124 -0.00072 0.00000 0.00000 0.00000 0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002986 0.000006 NO RMS Displacement 0.000451 0.000004 NO Predicted change in Energy=-1.647359D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750530 -1.702403 2.567310 2 9 0 -3.564852 -1.123669 1.733695 3 9 0 -6.998868 -1.094704 -1.439051 4 8 0 -0.862911 0.286134 -1.253078 5 7 0 -2.130317 2.033800 0.730943 6 7 0 1.549486 -1.022083 0.232251 7 7 0 -1.827217 2.736100 -0.380872 8 7 0 -3.508354 3.733209 0.739136 9 7 0 8.649973 0.932163 -1.676153 10 6 0 -1.553552 -0.210351 -0.135649 11 6 0 -0.885174 -1.562761 0.261391 12 6 0 -1.430482 0.801079 1.026829 13 6 0 -3.029082 -0.453236 -0.475033 14 6 0 -0.803297 -2.512719 -0.934649 15 6 0 0.478640 -1.383551 0.871187 16 6 0 -3.962355 -0.893970 0.463681 17 6 0 -3.506434 -0.242225 -1.770078 18 6 0 2.650078 -0.968150 1.057082 19 6 0 -5.297375 -1.116841 0.171818 20 6 0 -4.837848 -0.452375 -2.114278 21 6 0 -3.134235 2.638680 1.382302 22 6 0 2.402182 -1.305795 2.364551 23 6 0 -5.712297 -0.886637 -1.131000 24 6 0 3.945761 -0.567259 0.491173 25 6 0 -2.683480 3.743200 -0.332707 26 6 0 5.118688 -0.564322 1.260705 27 6 0 4.019823 -0.175306 -0.853226 28 6 0 6.328870 -0.179662 0.709286 29 6 0 5.225120 0.210992 -1.416355 30 6 0 6.388955 0.211477 -0.636087 31 6 0 7.635384 0.608712 -1.209566 32 1 0 -1.527612 -2.010131 1.026097 33 1 0 -0.372793 1.031090 1.179116 34 1 0 -1.846708 0.399865 1.950835 35 1 0 -0.147296 -2.099189 -1.702070 36 1 0 -1.794233 -2.673872 -1.366765 37 1 0 -0.404503 -3.479777 -0.617668 38 1 0 -1.062254 1.240215 -1.313464 39 1 0 -2.799450 0.089414 -2.522147 40 1 0 -5.985151 -1.457689 0.936424 41 1 0 -5.196031 -0.285527 -3.123823 42 1 0 -3.547744 2.257645 2.305791 43 1 0 3.084947 -1.341312 3.201445 44 1 0 -2.703811 4.507539 -1.097508 45 1 0 5.093523 -0.868995 2.301653 46 1 0 3.113804 -0.177695 -1.448594 47 1 0 7.230027 -0.181786 1.313034 48 1 0 5.271526 0.513492 -2.457142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599221 4.267182 6.292158 0.000000 5 N 5.062681 3.610127 6.180550 2.932063 0.000000 6 N 2.560013 5.331145 8.710503 3.120464 4.809165 7 N 5.919195 4.731657 6.522328 2.773619 1.349528 8 N 7.143262 4.957983 6.343258 4.780127 2.187931 9 N 9.346075 12.847391 15.781338 9.544177 11.100558 10 C 3.852402 2.893773 5.668544 1.404325 2.473834 11 C 2.830599 3.088876 6.363005 2.390089 3.834855 12 C 3.660235 2.959704 6.378203 2.405261 1.448075 13 C 5.010164 2.369601 4.135215 2.417502 2.906459 14 C 3.915956 4.083590 6.375758 2.817540 5.020560 15 C 1.747119 4.142618 7.831586 3.016638 4.301700 16 C 5.223993 1.350447 3.589024 3.734496 3.464048 17 C 6.250344 3.613417 3.610179 2.744934 3.650903 18 C 2.535390 6.253587 9.967390 4.387615 5.654225 19 C 6.531341 2.332625 2.343175 4.864477 4.502157 20 C 7.396608 4.108291 2.353407 4.133665 4.648341 21 C 5.944800 3.803180 6.069066 4.199835 1.340895 22 C 1.710662 6.003053 10.143554 5.126628 5.862177 23 C 7.490734 3.588061 1.339198 4.990674 4.982606 24 C 3.975978 7.633004 11.126044 5.185944 6.613753 25 C 7.060957 5.360340 6.576616 4.014083 2.087914 26 C 4.699282 8.714382 12.425986 6.543845 7.718741 27 C 4.971958 8.069625 11.072489 4.920762 6.724133 28 C 6.073621 9.991311 13.530752 7.469241 8.744011 29 C 6.289088 9.432272 12.293544 6.090684 7.876292 30 C 6.761401 10.318758 13.475335 7.278449 8.818596 31 C 8.185796 11.709364 14.734843 8.504526 10.058099 32 H 2.767664 2.331707 6.070387 3.302922 4.099238 33 H 3.265107 3.890987 7.434962 2.590510 2.072481 34 H 3.397826 2.306582 6.345850 3.353483 2.058717 35 H 4.380769 4.943258 6.929805 2.530506 5.189751 36 H 4.785030 3.892438 5.439414 3.105143 5.164834 37 H 3.825866 4.589985 7.060374 3.846553 5.932683 38 H 5.196691 4.597404 6.380517 0.976553 2.439290 39 H 6.458757 4.491058 4.495591 2.323665 3.848502 40 H 6.934628 2.570030 2.608115 5.837137 5.205042 41 H 8.352133 5.192178 2.596815 4.754199 5.443997 42 H 5.850259 3.429412 6.096912 4.874498 2.130575 43 H 2.445817 6.813331 11.103078 6.170652 6.685338 44 H 7.995420 6.361415 7.067481 4.607969 3.129139 45 H 4.430207 8.680719 12.659767 7.032037 7.942117 46 H 4.902784 7.458303 10.154168 4.008445 6.094416 47 H 6.772693 10.844055 14.521324 8.502914 9.636582 48 H 7.112997 9.915896 12.417140 6.255621 8.201372 6 7 8 9 10 6 N 0.000000 7 N 5.089399 0.000000 8 N 6.960710 2.252746 0.000000 9 N 7.607760 10.709970 12.708439 0.000000 10 C 3.228483 2.969276 4.487556 10.382217 0.000000 11 C 2.494143 4.447488 5.929301 10.044787 1.559931 12 C 3.582664 2.425557 3.605233 10.437379 1.545798 13 C 4.667668 3.409576 4.385228 11.822113 1.533416 14 C 3.019807 5.376355 7.009316 10.088674 2.549939 15 C 1.298310 4.884276 6.488050 8.866914 2.553414 16 C 5.518185 4.295287 4.657550 12.922247 2.574658 17 C 5.493617 3.690539 4.701088 12.213363 2.546786 18 C 1.376430 5.986264 7.754364 6.861523 4.434792 19 C 6.847783 5.214654 5.200522 14.217663 3.864255 20 C 6.828528 4.715397 5.237236 13.565774 3.841894 21 C 6.054836 2.196945 1.323488 12.293654 3.594399 22 C 2.313933 6.462359 7.935236 7.769854 4.806125 23 C 7.389877 5.364770 5.449564 14.487236 4.329346 24 C 2.452761 6.708198 8.609259 5.392141 5.546416 25 C 6.398836 1.322783 1.352540 11.753891 4.116568 26 C 3.742521 7.863406 9.652288 4.830588 6.825972 27 C 2.828049 6.548838 8.630502 4.831355 5.619489 28 C 4.876449 8.729941 10.586899 3.509130 7.927638 29 C 4.212917 7.562001 9.660524 3.509587 6.911450 30 C 5.069137 8.599090 10.594837 2.591009 7.969429 31 C 6.463473 9.734132 11.736388 1.162633 9.287664 32 H 3.327906 4.959438 6.082075 10.933548 2.142320 33 H 2.967698 2.730562 4.162544 9.464284 2.159623 34 H 4.063201 3.300792 3.916690 11.118395 2.193563 35 H 2.789413 5.286560 7.160521 9.304930 2.828240 36 H 4.057796 5.499170 6.958715 11.053535 2.764509 37 H 3.252798 6.381012 7.968813 10.127643 3.498829 38 H 3.785289 1.921606 4.051122 9.723878 1.932037 39 H 5.266439 3.540514 4.941230 11.511526 2.708781 40 H 7.579997 6.050747 5.754899 15.057350 4.726971 41 H 7.570188 5.291778 5.824169 13.974632 4.711952 42 H 6.406085 3.226033 2.152498 12.899499 4.003552 43 H 3.357925 7.320358 8.676713 7.741393 5.825028 44 H 7.101796 2.102375 2.149451 11.917490 4.950429 45 H 4.106831 8.251624 9.879981 5.631647 7.110405 46 H 2.446492 5.834718 7.995894 5.650906 4.848619 47 H 5.843179 9.665250 11.444186 3.491757 8.902290 48 H 4.841943 7.722891 9.882767 3.492726 7.245342 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523829 2.526741 0.000000 14 C 1.529587 3.901541 3.067058 0.000000 15 C 1.504644 2.905440 3.870647 2.485845 0.000000 16 C 3.155511 3.098501 1.395145 3.815145 4.486445 17 C 3.569550 3.636035 1.396256 3.627677 4.915254 18 C 3.672151 4.447703 5.904692 4.275335 2.218617 19 C 4.435582 4.400264 2.450294 4.834200 5.824311 20 C 4.743458 4.800817 2.441057 4.681255 6.168074 21 C 4.895592 2.530990 3.608420 6.110520 5.430695 22 C 3.911013 4.573591 6.187789 4.755679 2.436432 23 C 5.069222 5.083163 2.796027 5.175034 6.525593 24 C 4.937788 5.573443 7.042371 5.326474 3.582132 25 C 5.633833 3.474826 4.213047 6.560026 6.142633 26 C 6.167809 6.694075 8.331343 6.609518 4.727886 27 C 5.217892 5.847543 7.064513 5.360281 4.119883 28 C 7.359076 7.827530 9.436563 7.682023 5.975011 29 C 6.580025 7.114379 8.334215 6.632681 5.504952 30 C 7.540978 8.016017 9.442839 7.696679 6.304587 31 C 8.915094 9.339614 10.742351 9.001680 7.714767 32 H 1.094368 2.812888 2.632817 2.149826 2.107521 33 H 2.798717 1.093070 3.463424 4.148725 2.578808 34 H 2.762366 1.089956 2.830305 4.230588 3.123053 35 H 2.165039 4.183899 3.538286 1.090999 2.743279 36 H 2.170679 4.235197 2.692817 1.093000 3.440829 37 H 2.163040 4.699227 4.008580 1.093030 2.718601 38 H 3.219969 2.409441 2.727482 3.780883 3.745825 39 H 3.760614 3.869854 2.130228 3.643608 4.942693 40 H 5.145529 5.084802 3.426292 5.609422 6.464545 41 H 5.628010 5.708589 3.426351 5.389711 7.026211 42 H 5.085700 2.870562 3.918018 6.386612 5.614994 43 H 4.945181 5.450495 7.189334 5.796370 3.496388 44 H 6.480940 4.457804 5.010245 7.274785 6.979162 45 H 6.355218 6.853974 8.594158 6.924446 4.858822 46 H 4.564459 5.266522 6.225657 4.589135 3.712083 47 H 8.298767 8.720801 10.417303 8.661387 6.871732 48 H 7.043167 7.558947 8.588563 6.955531 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639421 6.813402 0.000000 19 C 1.384606 2.782694 7.997988 0.000000 20 C 2.758146 1.391151 8.148165 2.424648 0.000000 21 C 3.742894 4.286682 6.824462 4.499820 4.968198 22 C 6.655091 7.289587 1.372928 8.007931 8.556067 23 C 2.367564 2.385271 8.644285 1.386539 1.385670 24 C 7.914909 7.794492 1.469612 9.264965 9.162606 25 C 4.875766 4.315889 7.250874 5.541389 5.041641 26 C 9.121911 9.147793 2.509695 10.487388 10.513593 27 C 8.121939 7.582192 2.480741 9.420583 8.951277 28 C 10.318909 10.143193 3.778383 11.676333 11.521392 29 C 9.442732 8.750461 3.760200 10.724194 10.108931 30 C 10.468101 9.970482 4.270544 11.789294 11.343142 31 C 11.813778 11.188314 5.698899 13.120290 12.550933 32 H 2.736805 3.854844 4.305785 3.967225 4.821433 33 H 4.135536 4.487625 3.626239 5.466238 5.743155 34 H 2.891642 4.124580 4.784490 4.168021 5.118435 35 H 4.549473 3.838847 4.088701 5.567744 4.988305 36 H 3.349528 3.001200 5.341949 4.130810 3.841538 37 H 4.529242 4.629446 4.294593 5.490624 5.573110 38 H 4.015418 2.894847 4.927249 5.069322 4.214413 39 H 3.351800 1.084167 6.605050 3.866798 2.148245 40 H 2.152433 3.866076 8.649936 1.083436 3.410828 41 H 3.842180 2.165465 8.916691 3.400384 1.084119 42 H 3.673955 4.781606 7.097748 4.359152 5.342807 43 H 7.573634 8.328886 2.219607 8.915848 9.582161 44 H 5.761731 4.863826 7.955473 6.322295 5.494423 45 H 9.240546 9.535779 2.743940 10.609825 10.876863 46 H 7.364909 6.628354 2.668009 8.617173 7.984194 47 H 11.247135 11.170534 4.654010 12.613981 12.548040 48 H 9.786558 8.837180 4.627853 11.012316 10.161196 21 22 23 24 25 21 C 0.000000 22 C 6.868451 0.000000 23 C 5.038943 8.845300 0.000000 24 C 7.822947 2.537245 9.798547 0.000000 25 C 2.089114 7.657121 5.589847 7.950199 0.000000 26 C 8.853516 3.024510 11.096592 1.402835 9.053592 27 C 8.006038 3.774765 9.762034 1.402327 7.782024 28 C 9.896786 4.407602 12.201482 2.424256 9.884182 29 C 9.143576 4.956296 10.996059 2.425098 8.729075 30 C 10.032765 5.215391 12.161048 2.801133 9.740338 31 C 11.261582 6.620124 13.431411 4.229508 10.820021 32 H 4.931487 4.210799 4.840133 5.685581 6.023553 33 H 3.201748 3.816645 6.125733 4.655952 3.870455 34 H 2.644475 4.597119 5.108382 6.051333 4.134324 35 H 6.393946 4.864845 5.724127 4.889809 6.514667 36 H 6.129941 5.779641 4.312890 6.390405 6.560400 37 H 6.991912 4.636519 5.929634 5.351363 7.579336 38 H 3.676407 5.657940 5.116609 5.621734 3.139298 39 H 4.674992 7.272097 3.372334 7.416818 4.261132 40 H 5.010665 8.509405 2.162127 9.980687 6.289751 41 H 5.753881 9.428470 2.144576 9.834629 5.507620 42 H 1.081207 6.935645 5.136471 8.211305 3.148888 43 H 7.604462 1.080658 9.816736 2.947157 8.462697 44 H 3.134862 8.476548 6.176507 8.514358 1.081457 45 H 8.991385 2.727282 11.337952 2.164772 9.417748 46 H 7.415116 4.039689 8.860221 2.146301 7.087110 47 H 10.741405 5.067265 13.189915 3.407412 10.788495 48 H 9.482330 5.898446 11.151833 3.408554 8.844567 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788039 0.000000 29 C 2.789102 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402366 1.401189 0.000000 31 C 3.716450 3.716711 2.451633 2.451594 1.428375 32 H 6.805784 6.137790 8.073121 7.516538 8.388709 33 H 5.719122 4.988074 6.826343 6.224602 7.048970 34 H 7.065598 6.527616 8.289594 7.834820 8.634455 35 H 6.234135 4.667627 7.172165 5.855035 7.014134 36 H 7.690401 6.349000 8.747335 7.589217 8.707680 37 H 6.521794 5.527176 7.615109 6.778815 7.731544 38 H 6.934460 5.295567 7.793349 6.371889 7.552328 39 H 8.799673 7.025515 9.687146 8.101314 9.380774 40 H 11.144438 10.244357 12.382247 11.575415 12.584808 41 H 11.211388 9.492087 12.146081 10.571772 11.859500 42 H 9.174025 8.553754 10.297417 9.747118 10.563117 43 H 2.916554 4.321333 4.252449 5.321096 5.296629 44 H 9.616466 8.197314 10.335554 9.023853 10.067147 45 H 1.084911 3.404011 2.129999 3.873922 3.387607 46 H 3.392541 1.084130 3.872092 2.147038 3.396798 47 H 2.146352 3.872743 1.084712 3.409324 2.158966 48 H 3.873942 2.147965 3.409502 1.084849 2.157800 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367503 3.256692 0.000000 34 H 9.997090 2.600970 1.779444 0.000000 35 H 8.255022 3.058773 4.260367 4.740989 0.000000 36 H 9.985877 2.497484 4.714736 4.522950 1.776257 37 H 9.039130 2.474509 4.855652 4.871220 1.774290 38 H 8.721152 4.031731 2.594619 3.460810 3.484219 39 H 10.529876 4.314591 4.524905 4.583848 3.535029 40 H 13.942533 4.492537 6.144223 4.648251 6.438456 41 H 13.004201 5.801154 6.596392 6.118813 5.549817 42 H 11.838034 4.892081 3.585268 2.543789 6.827004 43 H 6.630692 5.143458 4.655542 5.377448 5.921675 44 H 11.050446 6.955081 4.764699 5.186522 7.109860 45 H 4.579665 6.838761 5.895000 7.063985 6.708901 46 H 4.595677 5.569978 4.530164 6.041223 3.793569 47 H 2.674455 8.951057 7.700123 9.117688 8.197084 48 H 2.674572 8.045490 6.734139 8.373317 6.062992 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982300 4.816129 0.000000 39 H 3.159291 4.701270 2.408964 0.000000 40 H 4.934326 6.135770 6.047776 4.950144 0.000000 41 H 4.512613 6.280349 4.763759 2.499239 4.299103 42 H 6.393928 7.165513 4.506865 5.345105 4.649712 43 H 6.815472 5.597761 6.651915 8.332623 9.349360 44 H 7.243790 8.325520 3.662888 4.643120 7.105492 45 H 8.009747 6.750326 7.443885 9.299818 11.177988 46 H 5.506943 4.896189 4.412278 6.015849 9.493033 47 H 9.738023 8.537588 8.813769 10.741163 13.281969 48 H 7.827718 7.179636 6.477106 8.082372 11.921184 41 42 43 44 45 41 H 0.000000 42 H 6.218141 0.000000 43 H 10.473696 7.599163 0.000000 44 H 5.769800 4.166137 9.284383 0.000000 45 H 11.646937 9.189526 2.251019 10.062794 0.000000 46 H 8.477699 8.025118 4.793506 7.477923 4.296688 47 H 13.194824 11.094897 4.700243 11.246405 2.452402 48 H 10.519156 10.173845 6.343582 9.022584 4.958738 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480055 4.305040 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758367 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8010588386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000021 0.000004 Rot= 1.000000 -0.000013 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1689. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2827 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1689. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000806 -0.000003434 -0.000001922 2 9 0.000000694 -0.000002508 -0.000000295 3 9 0.000000244 0.000001509 0.000000464 4 8 -0.000000944 0.000001607 0.000001129 5 7 0.000000005 -0.000001866 0.000002981 6 7 0.000000121 -0.000000462 -0.000001680 7 7 -0.000000695 0.000000488 0.000004476 8 7 0.000000159 -0.000001249 0.000005658 9 7 -0.000000255 0.000002533 -0.000000638 10 6 0.000000126 0.000000391 -0.000000359 11 6 0.000000174 -0.000000504 -0.000001713 12 6 0.000000134 -0.000001196 0.000001667 13 6 0.000000245 0.000000452 0.000000634 14 6 0.000000012 0.000001379 -0.000002765 15 6 0.000000037 -0.000001048 -0.000002013 16 6 -0.000000031 -0.000000606 -0.000000791 17 6 -0.000000231 0.000001918 0.000000800 18 6 0.000000432 -0.000001101 -0.000001827 19 6 0.000000429 -0.000000487 -0.000000026 20 6 -0.000000311 0.000002415 0.000000714 21 6 0.000000376 -0.000001505 0.000004343 22 6 0.000000574 -0.000002792 -0.000002096 23 6 -0.000001015 0.000000957 0.000000121 24 6 0.000000215 -0.000000378 -0.000001616 25 6 -0.000000223 0.000000648 0.000004791 26 6 -0.000000124 -0.000001453 -0.000001844 27 6 -0.000000209 0.000001036 -0.000000392 28 6 0.000000490 -0.000000393 -0.000002070 29 6 -0.000000128 0.000002072 -0.000000717 30 6 -0.000000129 0.000001016 -0.000000799 31 6 -0.000000537 0.000001861 -0.000000803 32 1 0.000000192 -0.000001482 -0.000002036 33 1 0.000000224 -0.000001575 0.000001510 34 1 0.000000423 -0.000002726 0.000001011 35 1 -0.000000296 0.000002129 -0.000002422 36 1 -0.000000218 0.000001636 -0.000002891 37 1 0.000000063 0.000000695 -0.000004140 38 1 -0.000000249 0.000001427 0.000001765 39 1 -0.000000490 0.000003045 0.000000823 40 1 0.000000175 -0.000001467 -0.000000594 41 1 -0.000000711 0.000003644 0.000000951 42 1 0.000000452 -0.000003351 0.000003612 43 1 0.000000748 -0.000003894 -0.000002280 44 1 -0.000000466 0.000001313 0.000006353 45 1 0.000000352 -0.000002668 -0.000002140 46 1 -0.000000487 0.000001942 -0.000000779 47 1 0.000000301 -0.000001285 -0.000001907 48 1 -0.000000455 0.000003317 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000146 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 1.65D-10 DEPred=-1.65D-10 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.57D-03 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00146 0.00270 0.00362 0.00513 Eigenvalues --- 0.00564 0.00999 0.01270 0.01368 0.01509 Eigenvalues --- 0.01801 0.01880 0.01928 0.02065 0.02073 Eigenvalues --- 0.02135 0.02141 0.02155 0.02174 0.02181 Eigenvalues --- 0.02182 0.02204 0.02212 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02287 0.02450 Eigenvalues --- 0.02493 0.02526 0.02904 0.03912 0.04672 Eigenvalues --- 0.04859 0.04950 0.05340 0.05533 0.05605 Eigenvalues --- 0.05688 0.05897 0.06264 0.06388 0.07129 Eigenvalues --- 0.07315 0.08116 0.08751 0.09340 0.12389 Eigenvalues --- 0.14044 0.14906 0.15678 0.15989 0.15990 Eigenvalues --- 0.15991 0.16001 0.16003 0.16004 0.16019 Eigenvalues --- 0.16024 0.16071 0.16092 0.16648 0.16886 Eigenvalues --- 0.17798 0.18727 0.19576 0.21937 0.22067 Eigenvalues --- 0.22550 0.22721 0.23420 0.23700 0.24125 Eigenvalues --- 0.24182 0.24557 0.24797 0.24882 0.25005 Eigenvalues --- 0.25070 0.25207 0.25843 0.25898 0.26778 Eigenvalues --- 0.27952 0.28062 0.29240 0.30323 0.30775 Eigenvalues --- 0.31984 0.32906 0.33821 0.34447 0.34468 Eigenvalues --- 0.34527 0.34551 0.34803 0.35091 0.35332 Eigenvalues --- 0.35398 0.35410 0.35431 0.35489 0.35531 Eigenvalues --- 0.35554 0.35635 0.35753 0.35889 0.36040 Eigenvalues --- 0.36412 0.41182 0.41768 0.42421 0.42681 Eigenvalues --- 0.42967 0.43835 0.45303 0.45576 0.46458 Eigenvalues --- 0.46734 0.46802 0.47552 0.47570 0.47805 Eigenvalues --- 0.48740 0.48842 0.48932 0.50259 0.52159 Eigenvalues --- 0.53352 0.54246 0.56466 0.56935 0.61341 Eigenvalues --- 0.64404 0.65401 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.69528016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95538 0.04462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 0.00000 0.00000 2.73647 R9 2.53392 -0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.999518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702391 2.567317 2 9 0 -3.564856 -1.123670 1.733692 3 9 0 -6.998861 -1.094737 -1.439066 4 8 0 -0.862914 0.286132 -1.253079 5 7 0 -2.130325 2.033803 0.730935 6 7 0 1.549483 -1.022084 0.232254 7 7 0 -1.827249 2.736085 -0.380897 8 7 0 -3.508312 3.733253 0.739169 9 7 0 8.649969 0.932162 -1.676154 10 6 0 -1.553556 -0.210350 -0.135651 11 6 0 -0.885176 -1.562759 0.261394 12 6 0 -1.430490 0.801082 1.026826 13 6 0 -3.029084 -0.453241 -0.475037 14 6 0 -0.803295 -2.512718 -0.934645 15 6 0 0.478636 -1.383547 0.871190 16 6 0 -3.962357 -0.893976 0.463676 17 6 0 -3.506432 -0.242241 -1.770084 18 6 0 2.650075 -0.968146 1.057085 19 6 0 -5.297375 -1.116856 0.171809 20 6 0 -4.837843 -0.452400 -2.114289 21 6 0 -3.134197 2.638720 1.382331 22 6 0 2.402177 -1.305781 2.364556 23 6 0 -5.712294 -0.886661 -1.131012 24 6 0 3.945758 -0.567259 0.491175 25 6 0 -2.683481 3.743210 -0.332708 26 6 0 5.118690 -0.564352 1.260697 27 6 0 4.019814 -0.175279 -0.853216 28 6 0 6.328873 -0.179693 0.709277 29 6 0 5.225111 0.211019 -1.416346 30 6 0 6.388952 0.211476 -0.636087 31 6 0 7.635380 0.608711 -1.209566 32 1 0 -1.527616 -2.010128 1.026098 33 1 0 -0.372802 1.031091 1.179118 34 1 0 -1.846722 0.399868 1.950829 35 1 0 -0.147289 -2.099188 -1.702062 36 1 0 -1.794229 -2.673868 -1.366767 37 1 0 -0.404505 -3.479776 -0.617661 38 1 0 -1.062274 1.240210 -1.313478 39 1 0 -2.799446 0.089397 -2.522153 40 1 0 -5.985152 -1.457705 0.936413 41 1 0 -5.196023 -0.285560 -3.123836 42 1 0 -3.547680 2.257702 2.305838 43 1 0 3.084941 -1.341288 3.201452 44 1 0 -2.703821 4.507542 -1.097517 45 1 0 5.093530 -0.869051 2.301638 46 1 0 3.113789 -0.177647 -1.448576 47 1 0 7.230036 -0.181841 1.313017 48 1 0 5.271513 0.513542 -2.457126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599221 4.267181 6.292157 0.000000 5 N 5.062681 3.610130 6.180560 2.932063 0.000000 6 N 2.560014 5.331144 8.710498 3.120465 4.809170 7 N 5.919202 4.731646 6.522308 2.773610 1.349527 8 N 7.143251 4.958021 6.343353 4.780148 2.187931 9 N 9.346075 12.847390 15.781331 9.544175 11.100559 10 C 3.852403 2.893773 5.668544 1.404324 2.473834 11 C 2.830600 3.088874 6.362998 2.390088 3.834856 12 C 3.660235 2.959704 6.378206 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906463 14 C 3.915958 4.083589 6.375747 2.817537 5.020560 15 C 1.747121 4.142617 7.831581 3.016638 4.301701 16 C 5.223993 1.350447 3.589023 3.734495 3.464053 17 C 6.250342 3.613416 3.610178 2.744933 3.650910 18 C 2.535391 6.253588 9.967385 4.387615 5.654228 19 C 6.531340 2.332626 2.343174 4.864476 4.502164 20 C 7.396605 4.108291 2.353407 4.133663 4.648351 21 C 5.944788 3.803223 6.069153 4.199854 1.340895 22 C 1.710662 6.003053 10.143550 5.126626 5.862176 23 C 7.490733 3.588062 1.339197 4.990674 4.982616 24 C 3.975978 7.633005 11.126039 5.185944 6.613757 25 C 7.060957 5.360350 6.576646 4.014092 2.087915 26 C 4.699282 8.714387 12.425985 6.543851 7.718761 27 C 4.971958 8.069619 11.072480 4.920754 6.724119 28 C 6.073622 9.991316 13.530750 7.469246 8.744030 29 C 6.289087 9.432266 12.293535 6.090677 7.876280 30 C 6.761400 10.318758 13.475329 7.278448 8.818599 31 C 8.185796 11.709363 14.734837 8.504525 10.058102 32 H 2.767668 2.331704 6.070379 3.302921 4.099239 33 H 3.265101 3.890984 7.434965 2.590513 2.072483 34 H 3.397829 2.306578 6.345847 3.353482 2.058717 35 H 4.380766 4.943258 6.929800 2.530506 5.189752 36 H 4.785034 3.892439 5.439401 3.105137 5.164831 37 H 3.825870 4.589980 7.060358 3.846552 5.932683 38 H 5.196702 4.597401 6.380503 0.976553 2.439293 39 H 6.458754 4.491057 4.495591 2.323663 3.848509 40 H 6.934628 2.570032 2.608113 5.837137 5.205050 41 H 8.352130 5.192178 2.596814 4.754198 5.444007 42 H 5.850238 3.429478 6.097032 4.874520 2.130574 43 H 2.445817 6.813331 11.103074 6.170648 6.685334 44 H 7.995422 6.361420 7.067500 4.607975 3.129140 45 H 4.430207 8.680729 12.659768 7.032047 7.942150 46 H 4.902780 7.458290 10.154154 4.008426 6.094383 47 H 6.772695 10.844063 14.521324 8.502922 9.636610 48 H 7.112996 9.915888 12.417129 6.255609 8.201349 6 7 8 9 10 6 N 0.000000 7 N 5.089411 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607759 10.709992 12.708410 0.000000 10 C 3.228485 2.969264 4.487580 10.382215 0.000000 11 C 2.494142 4.447482 5.929321 10.044785 1.559931 12 C 3.582669 2.425559 3.605234 10.437382 1.545798 13 C 4.667667 3.409556 4.385280 11.822110 1.533415 14 C 3.019802 5.376342 7.009345 10.088668 2.549938 15 C 1.298310 4.884281 6.488052 8.866913 2.553414 16 C 5.518184 4.295269 4.657606 12.922245 2.574658 17 C 5.493613 3.690518 4.701160 12.213358 2.546785 18 C 1.376430 5.986280 7.754350 6.861522 4.434793 19 C 6.847780 5.214635 5.200596 14.217659 3.864255 20 C 6.828523 4.715375 5.237324 13.565767 3.841893 21 C 6.054834 2.196944 1.323488 12.293625 3.594425 22 C 2.313933 6.462371 7.935214 7.769854 4.806124 23 C 7.389873 5.364750 5.449653 14.487232 4.329347 24 C 2.452761 6.708218 8.609242 5.392141 5.546417 25 C 6.398843 1.322783 1.352540 11.753889 4.116576 26 C 3.742520 7.863446 9.652283 4.830587 6.825978 27 C 2.828048 6.548837 8.630468 4.831355 5.619482 28 C 4.876448 8.729981 10.586890 3.509129 7.927643 29 C 4.212916 7.562003 9.660488 3.509587 6.911443 30 C 5.069136 8.599112 10.594813 2.591009 7.969429 31 C 6.463472 9.734154 11.736362 1.162633 9.287663 32 H 3.327906 4.959431 6.082097 10.933548 2.142320 33 H 2.967703 2.730580 4.162530 9.464288 2.159623 34 H 4.063208 3.300793 3.916689 11.118402 2.193561 35 H 2.789402 5.286550 7.160548 9.304918 2.828240 36 H 4.057790 5.499148 6.958753 11.053526 2.764506 37 H 3.252794 6.381002 7.968838 10.127640 3.498829 38 H 3.785305 1.921598 4.051138 9.723892 1.932035 39 H 5.266434 3.540495 4.941295 11.511519 2.708779 40 H 7.579995 6.050730 5.754970 15.057348 4.726972 41 H 7.570182 5.291758 5.824262 13.974624 4.711951 42 H 6.406077 3.226031 2.152499 12.899456 4.003583 43 H 3.357925 7.320369 8.676680 7.741392 5.825026 44 H 7.101805 2.102375 2.149452 11.917495 4.950434 45 H 4.106829 8.251678 9.879990 5.631647 7.110416 46 H 2.446491 5.834692 7.995848 5.650907 4.848603 47 H 5.843179 9.665301 11.444185 3.491755 8.902299 48 H 4.841944 7.722878 9.882720 3.492725 7.245332 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526741 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155508 3.098501 1.395145 3.815142 4.486443 17 C 3.569545 3.636037 1.396256 3.627668 4.915249 18 C 3.672151 4.447707 5.904690 4.275331 2.218617 19 C 4.435578 4.400265 2.450294 4.834194 5.824308 20 C 4.743452 4.800820 2.441057 4.681244 6.168069 21 C 4.895612 2.530991 3.608474 6.110548 5.430696 22 C 3.911013 4.573591 6.187787 4.755678 2.436432 23 C 5.069217 5.083167 2.796028 5.175026 6.525590 24 C 4.937787 5.573448 7.042370 5.326469 3.582132 25 C 5.633841 3.474829 4.213063 6.560035 6.142637 26 C 6.167807 6.694092 8.331347 6.609506 4.727886 27 C 5.217891 5.847534 7.064505 5.360282 4.119882 28 C 7.359075 7.827546 9.436566 7.682011 5.975011 29 C 6.580023 7.114372 8.334208 6.632680 5.504951 30 C 7.540976 8.016021 9.442837 7.696673 6.304587 31 C 8.915093 9.339617 10.742348 9.001673 7.714766 32 H 1.094368 2.812887 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463424 4.148723 2.578807 34 H 2.762366 1.089956 2.830300 4.230586 3.123056 35 H 2.165038 4.183898 3.538287 1.090999 2.743274 36 H 2.170679 4.235194 2.692811 1.093000 3.440827 37 H 2.163039 4.699226 4.008575 1.093030 2.718601 38 H 3.219972 2.409448 2.727471 3.780879 3.745835 39 H 3.760609 3.869856 2.130228 3.643597 4.942688 40 H 5.145526 5.084805 3.426292 5.609417 6.464543 41 H 5.628003 5.708592 3.426351 5.389699 7.026206 42 H 5.085725 2.870559 3.918089 6.386649 5.614992 43 H 4.945182 5.450492 7.189332 5.796371 3.496388 44 H 6.480945 4.457807 5.010253 7.274790 6.979167 45 H 6.355215 6.854001 8.594165 6.924428 4.858820 46 H 4.564456 5.266498 6.225642 4.589142 3.712081 47 H 8.298766 8.720823 10.417309 8.661372 6.871732 48 H 7.043167 7.558932 8.588553 6.955536 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813399 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742956 4.286749 6.824446 4.499895 4.968278 22 C 6.655091 7.289583 1.372928 8.007929 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914909 7.794489 1.469611 9.264963 9.162602 25 C 4.875781 4.315915 7.250877 5.541410 5.041672 26 C 9.121915 9.147793 2.509695 10.487390 10.513592 27 C 8.121932 7.582183 2.480740 9.420576 8.951267 28 C 10.318912 10.143193 3.778383 11.676334 11.521390 29 C 9.442726 8.750452 3.760199 10.724187 10.108921 30 C 10.468099 9.970477 4.270543 11.789291 11.343136 31 C 11.813776 11.188309 5.698898 13.120286 12.550927 32 H 2.736801 3.854838 4.305786 3.967219 4.821426 33 H 4.135535 4.487628 3.626241 5.466239 5.743158 34 H 2.891638 4.124577 4.784498 4.168017 5.118432 35 H 4.549473 3.838843 4.088691 5.567742 4.988300 36 H 3.349525 3.001186 5.341945 4.130803 3.841523 37 H 4.529235 4.629434 4.294592 5.490613 5.573095 38 H 4.015409 2.894833 4.927265 5.069312 4.214398 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674043 4.781690 7.097722 4.359260 5.342911 43 H 7.573633 8.328882 2.219606 8.915846 9.582157 44 H 5.761738 4.863843 7.955480 6.322307 5.494442 45 H 9.240553 9.535783 2.743939 10.609829 10.876864 46 H 7.364896 6.628338 2.668006 8.617160 7.984179 47 H 11.247141 11.170537 4.654011 12.613985 12.548041 48 H 9.786549 8.837168 4.627852 11.012306 10.161184 21 22 23 24 25 21 C 0.000000 22 C 6.868427 0.000000 23 C 5.039027 8.845298 0.000000 24 C 7.822929 2.537245 9.798544 0.000000 25 C 2.089115 7.657118 5.589876 7.950203 0.000000 26 C 8.853509 3.024511 11.096593 1.402835 9.053613 27 C 8.006006 3.774764 9.762026 1.402326 7.782007 28 C 9.896774 4.407603 12.201482 2.424256 9.884200 29 C 9.143541 4.956295 10.996051 2.425097 8.729058 30 C 10.032741 5.215391 12.161044 2.801133 9.740339 31 C 11.261556 6.620123 13.431407 4.229508 10.820020 32 H 4.931510 4.210801 4.840127 5.685581 6.023560 33 H 3.201729 3.816640 6.125737 4.655958 3.870458 34 H 2.644474 4.597124 5.108380 6.051343 4.134325 35 H 6.393971 4.864839 5.724124 4.889798 6.514677 36 H 6.129979 5.779641 4.312879 6.390398 6.560407 37 H 6.991937 4.636522 5.929620 5.351360 7.579344 38 H 3.676422 5.657952 5.116597 5.621752 3.139304 39 H 4.675051 7.272093 3.372335 7.416813 4.261158 40 H 5.010737 8.509405 2.162126 9.980686 6.289771 41 H 5.753962 9.428465 2.144576 9.834623 5.507654 42 H 1.081207 6.935608 5.136585 8.211274 3.148889 43 H 7.604429 1.080658 9.816734 2.947156 8.462688 44 H 3.134862 8.476549 6.176525 8.514366 1.081457 45 H 8.991389 2.727283 11.337955 2.164772 9.417783 46 H 7.415071 4.039685 8.860208 2.146299 7.087074 47 H 10.741401 5.067267 13.189918 3.407412 10.788524 48 H 9.482287 5.898444 11.151823 3.408554 8.844537 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805784 6.137790 8.073121 7.516538 8.388708 33 H 5.719142 4.988064 6.826360 6.224594 7.048975 34 H 7.065619 6.527611 8.289614 7.834816 8.634463 35 H 6.234116 4.667624 7.172147 5.855030 7.014122 36 H 7.690389 6.348998 8.747322 7.589213 8.707671 37 H 6.521780 5.527185 7.615096 6.778822 7.731541 38 H 6.934489 5.295570 7.793376 6.371893 7.552345 39 H 8.799672 7.025504 9.687144 8.101303 9.380768 40 H 11.144441 10.244351 12.382250 11.575409 12.584807 41 H 11.211386 9.492077 12.146077 10.571762 11.859493 42 H 9.174001 8.553712 10.297388 9.747073 10.563078 43 H 2.916555 4.321330 4.252450 5.321094 5.296628 44 H 9.616494 8.197301 10.335581 9.023841 10.067155 45 H 1.084911 3.404011 2.130000 3.873921 3.387607 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367508 3.256689 0.000000 34 H 9.997098 2.600968 1.779444 0.000000 35 H 8.255011 3.058773 4.260364 4.740988 0.000000 36 H 9.985867 2.497486 4.714733 4.522947 1.776257 37 H 9.039127 2.474508 4.855651 4.871219 1.774290 38 H 8.721167 4.031731 2.594636 3.460814 3.484218 39 H 10.529870 4.314585 4.524909 4.583846 3.535024 40 H 13.942531 4.492532 6.144224 4.648249 6.438454 41 H 13.004193 5.801147 6.596397 6.118812 5.549811 42 H 11.837992 4.892113 3.585237 2.543784 6.827035 43 H 6.630691 5.143461 4.655535 5.377451 5.921669 44 H 11.050452 6.955086 4.764706 5.186522 7.109867 45 H 4.579664 6.838759 5.895030 7.064016 6.708877 46 H 4.595679 5.569977 4.530137 6.041204 3.793575 47 H 2.674453 8.951057 7.700148 9.117715 8.197063 48 H 2.674571 8.045490 6.734124 8.373307 6.062994 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982286 4.816128 0.000000 39 H 3.159274 4.701258 2.408949 0.000000 40 H 4.934322 6.135760 6.047767 4.950143 0.000000 41 H 4.512595 6.280332 4.763744 2.499239 4.299101 42 H 6.393982 7.165546 4.506882 5.345175 4.649821 43 H 6.815474 5.597766 6.651926 8.332618 9.349361 44 H 7.243790 8.325524 3.662891 4.643138 7.105503 45 H 8.009730 6.750302 7.443922 9.299820 11.177994 46 H 5.506946 4.896210 4.412264 6.015832 9.493021 47 H 9.738007 8.537570 8.813802 10.741164 13.281975 48 H 7.827718 7.179651 6.477100 8.082358 11.921176 41 42 43 44 45 41 H 0.000000 42 H 6.218245 0.000000 43 H 10.473691 7.599113 0.000000 44 H 5.769824 4.166138 9.284380 0.000000 45 H 11.646937 9.189512 2.251023 10.062837 0.000000 46 H 8.477684 8.025068 4.793501 7.477888 4.296686 47 H 13.194823 11.094874 4.700246 11.246443 2.452404 48 H 10.519143 10.173794 6.343579 9.022556 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480058 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758347 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7999837909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2486 1009. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3524 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003046 -0.000002442 2 9 0.000000460 -0.000002375 -0.000000602 3 9 -0.000000394 0.000001436 0.000000276 4 8 -0.000000535 0.000001601 0.000000585 5 7 -0.000000073 -0.000000973 0.000003636 6 7 -0.000000004 -0.000000322 -0.000001553 7 7 -0.000000010 0.000000546 0.000004138 8 7 0.000000086 -0.000001089 0.000005555 9 7 -0.000000413 0.000002478 -0.000000511 10 6 0.000000011 -0.000000119 0.000000324 11 6 0.000000341 -0.000000292 -0.000001581 12 6 0.000000067 -0.000001433 0.000001264 13 6 -0.000000035 0.000000446 0.000000258 14 6 -0.000000084 0.000001180 -0.000002794 15 6 0.000000171 -0.000001235 -0.000001609 16 6 0.000000138 -0.000000852 -0.000000046 17 6 -0.000000319 0.000002055 0.000000636 18 6 0.000000151 -0.000001133 -0.000001861 19 6 0.000000053 -0.000000482 -0.000000219 20 6 -0.000000627 0.000002361 0.000000616 21 6 0.000000251 -0.000002265 0.000003955 22 6 0.000000770 -0.000003032 -0.000001878 23 6 0.000000058 0.000001131 0.000000363 24 6 0.000000173 -0.000000370 -0.000001593 25 6 -0.000000458 0.000000338 0.000005153 26 6 0.000000461 -0.000001444 -0.000001711 27 6 -0.000000231 0.000001247 -0.000000764 28 6 0.000000232 -0.000000455 -0.000001903 29 6 -0.000000092 0.000002058 -0.000000793 30 6 -0.000000137 0.000001009 -0.000000749 31 6 -0.000000470 0.000001905 -0.000001050 32 1 0.000000305 -0.000001459 -0.000002100 33 1 0.000000180 -0.000001516 0.000001444 34 1 0.000000486 -0.000002549 0.000001045 35 1 -0.000000293 0.000002091 -0.000002502 36 1 -0.000000203 0.000001570 -0.000002917 37 1 0.000000051 0.000000706 -0.000004217 38 1 -0.000000199 0.000001582 0.000001914 39 1 -0.000000573 0.000003039 0.000000819 40 1 0.000000280 -0.000001493 -0.000000430 41 1 -0.000000640 0.000003671 0.000000935 42 1 0.000000416 -0.000003121 0.000003768 43 1 0.000000830 -0.000003946 -0.000002218 44 1 -0.000000462 0.000001243 0.000006413 45 1 0.000000379 -0.000002651 -0.000002069 46 1 -0.000000342 0.000001973 -0.000000904 47 1 0.000000240 -0.000001306 -0.000001738 48 1 -0.000000584 0.000003297 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000070 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -3.23D-11 DEPred=-3.00D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.70D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00149 0.00261 0.00353 0.00523 Eigenvalues --- 0.00570 0.00999 0.01258 0.01369 0.01513 Eigenvalues --- 0.01801 0.01881 0.01917 0.02067 0.02073 Eigenvalues --- 0.02135 0.02141 0.02163 0.02176 0.02181 Eigenvalues --- 0.02183 0.02206 0.02212 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02277 0.02289 0.02454 Eigenvalues --- 0.02499 0.02532 0.02903 0.03904 0.04772 Eigenvalues --- 0.04875 0.04966 0.05386 0.05543 0.05604 Eigenvalues --- 0.05693 0.05896 0.06315 0.06439 0.07211 Eigenvalues --- 0.07416 0.08109 0.08884 0.09330 0.12493 Eigenvalues --- 0.14038 0.15393 0.15728 0.15962 0.15991 Eigenvalues --- 0.15995 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16028 0.16076 0.16216 0.16712 0.16946 Eigenvalues --- 0.17925 0.18657 0.19851 0.21949 0.22139 Eigenvalues --- 0.22606 0.22701 0.23402 0.23844 0.24113 Eigenvalues --- 0.24218 0.24534 0.24789 0.24884 0.24991 Eigenvalues --- 0.25101 0.25177 0.25823 0.25949 0.26828 Eigenvalues --- 0.27958 0.28299 0.29309 0.30714 0.30960 Eigenvalues --- 0.32156 0.32850 0.34012 0.34447 0.34462 Eigenvalues --- 0.34530 0.34603 0.34822 0.35080 0.35319 Eigenvalues --- 0.35403 0.35410 0.35436 0.35499 0.35533 Eigenvalues --- 0.35575 0.35663 0.35826 0.35902 0.36094 Eigenvalues --- 0.36624 0.41180 0.41758 0.42424 0.42802 Eigenvalues --- 0.43055 0.43995 0.45377 0.45615 0.46601 Eigenvalues --- 0.46740 0.46868 0.47533 0.47615 0.47785 Eigenvalues --- 0.48812 0.49031 0.49116 0.50806 0.52178 Eigenvalues --- 0.53336 0.54624 0.56664 0.57001 0.61353 Eigenvalues --- 0.64516 0.66355 1.26695 Eigenvalue 1 is 2.90D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50717 0.50691 0.47526 0.47501 0.06631 D102 D86 D4 D111 D88 1 0.06606 0.06462 -0.05384 -0.05049 0.03392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.43093918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22931 0.77069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 0.00000 2.55024 R8 2.73647 -0.00000 -0.00000 0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 -0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 -0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 -0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 -0.00000 1.89124 A36 1.98255 0.00000 0.00000 -0.00000 0.00000 1.98255 A37 2.10920 0.00000 -0.00000 0.00000 -0.00000 2.10920 A38 2.19114 -0.00000 0.00000 -0.00000 0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04279 0.00000 -0.00000 0.00000 0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 0.00000 -0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 0.00000 -0.00000 2.13395 A43 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00058 0.00000 0.00000 -0.00000 -0.00000 2.00057 A46 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 A49 2.11059 0.00000 -0.00000 0.00000 -0.00000 2.11059 A50 2.12395 -0.00000 0.00000 -0.00000 0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 0.00000 -0.00000 2.12158 A53 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A54 1.92691 -0.00000 -0.00000 0.00000 -0.00000 1.92691 A55 2.14393 -0.00000 0.00000 -0.00000 0.00000 2.14393 A56 2.21232 0.00000 -0.00000 0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 -0.00000 0.00000 -0.00000 1.92221 A58 2.10668 0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 0.00000 0.00000 -0.00000 0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 0.00000 -0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 -0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 -0.00000 0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 -0.00000 0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10174 A71 2.07199 0.00000 -0.00000 0.00000 -0.00000 2.07199 A72 2.11017 -0.00000 0.00000 -0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 -0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 0.00000 -0.00000 2.09959 A75 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A77 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A80 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 0.00000 0.00000 -0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 0.00000 0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A85 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D2 3.12358 0.00000 -0.00000 0.00000 0.00000 3.12358 D3 -0.00410 0.00000 0.00000 -0.00000 0.00000 -0.00410 D4 3.13641 0.00000 0.00000 0.00000 0.00000 3.13642 D5 -2.80976 0.00000 0.00002 -0.00001 0.00001 -2.80975 D6 -0.72975 0.00000 0.00002 -0.00001 0.00001 -0.72974 D7 1.39172 0.00000 0.00001 -0.00001 0.00001 1.39173 D8 3.10489 -0.00000 -0.00002 0.00001 -0.00001 3.10488 D9 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D10 -0.98545 -0.00000 -0.00002 0.00001 -0.00001 -0.98546 D11 1.10063 -0.00000 -0.00003 0.00001 -0.00001 1.10062 D12 -3.12290 -0.00000 -0.00003 0.00001 -0.00001 -3.12291 D13 2.11050 -0.00000 -0.00006 0.00003 -0.00002 2.11048 D14 -2.08660 -0.00000 -0.00006 0.00003 -0.00002 -2.08663 D15 -0.02695 -0.00000 -0.00006 0.00003 -0.00002 -0.02697 D16 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00542 D17 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D18 -3.10516 0.00000 0.00002 -0.00002 0.00001 -3.10515 D19 0.04384 0.00000 0.00003 -0.00002 0.00001 0.04385 D20 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D21 -3.12282 -0.00000 0.00000 -0.00000 -0.00000 -3.12282 D22 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D23 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D24 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D25 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D27 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92268 -0.00000 -0.00000 0.00000 -0.00000 -0.92268 D31 1.24537 -0.00000 0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 0.00000 -0.00000 0.00000 -0.00000 -2.98938 D33 -2.99324 -0.00000 -0.00000 -0.00000 -0.00000 -2.99324 D34 -0.82519 -0.00000 0.00000 -0.00000 -0.00000 -0.82519 D35 1.22325 -0.00000 0.00000 -0.00000 -0.00000 1.22325 D36 1.17386 -0.00000 -0.00000 0.00000 -0.00000 1.17386 D37 -2.94128 -0.00000 0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89284 0.00000 -0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 -0.00000 0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 -0.00000 0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 -0.00000 0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06478 -0.00000 0.00000 -0.00000 -0.00000 -3.06478 D43 1.13390 -0.00000 0.00000 -0.00000 -0.00000 1.13390 D44 -0.96708 -0.00000 0.00000 -0.00000 -0.00000 -0.96708 D45 -0.95852 0.00000 0.00000 -0.00000 -0.00000 -0.95852 D46 -3.04303 0.00000 0.00001 -0.00001 0.00000 -3.04303 D47 1.13918 0.00000 0.00000 -0.00000 0.00000 1.13918 D48 -3.09458 0.00000 0.00000 -0.00000 -0.00000 -3.09458 D49 0.05133 -0.00000 -0.00000 0.00000 -0.00000 0.05133 D50 1.12799 -0.00000 -0.00000 -0.00000 -0.00000 1.12799 D51 -2.00929 -0.00000 -0.00000 0.00000 -0.00000 -2.00929 D52 -0.98490 -0.00000 -0.00000 -0.00000 -0.00000 -0.98490 D53 2.16101 -0.00000 -0.00000 0.00000 -0.00000 2.16100 D54 1.12659 -0.00000 -0.00000 0.00000 -0.00000 1.12659 D55 -0.97591 -0.00000 -0.00000 0.00000 -0.00000 -0.97591 D56 -3.06481 -0.00000 -0.00000 0.00000 -0.00000 -3.06481 D57 -1.06910 0.00000 -0.00000 0.00000 -0.00000 -1.06910 D58 3.11159 0.00000 -0.00000 0.00000 -0.00000 3.11159 D59 1.02269 0.00000 -0.00000 0.00000 -0.00000 1.02269 D60 -3.11738 -0.00000 -0.00000 0.00000 -0.00000 -3.11738 D61 1.06332 -0.00000 -0.00000 0.00000 -0.00000 1.06332 D62 -1.02559 -0.00000 -0.00000 0.00000 -0.00000 -1.02559 D63 1.92297 -0.00000 0.00000 -0.00001 -0.00000 1.92297 D64 -1.24650 -0.00000 0.00000 -0.00000 -0.00000 -1.24650 D65 -2.18048 -0.00000 0.00000 -0.00001 -0.00000 -2.18049 D66 0.93323 0.00000 0.00000 -0.00001 -0.00000 0.93323 D67 -0.11506 -0.00000 0.00000 -0.00001 -0.00000 -0.11506 D68 2.99865 -0.00000 0.00000 -0.00001 -0.00000 2.99865 D69 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D70 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D71 3.13604 -0.00000 0.00000 -0.00000 0.00000 3.13605 D72 -0.00469 -0.00000 0.00000 -0.00000 0.00000 -0.00469 D73 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 D74 0.00814 0.00000 0.00000 -0.00000 0.00000 0.00814 D75 0.00382 0.00000 -0.00000 0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 0.00000 -0.00000 -3.12942 D77 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D78 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D79 0.00212 0.00000 -0.00000 0.00000 -0.00000 0.00212 D80 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D86 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D87 3.14066 -0.00000 -0.00000 0.00000 0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D89 -3.07852 -0.00000 -0.00002 -0.00001 -0.00003 -3.07855 D90 0.06352 -0.00000 -0.00002 -0.00001 -0.00003 0.06349 D91 0.06507 -0.00000 -0.00003 -0.00001 -0.00004 0.06503 D92 -3.07608 -0.00000 -0.00002 -0.00001 -0.00004 -3.07611 D93 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00153 D95 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D97 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00208 -0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.13806 0.00000 0.00000 -0.00000 0.00000 3.13806 D101 -3.13856 -0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 -0.00000 -0.00000 -0.00000 -0.00001 0.00775 D103 0.00259 -0.00000 -0.00000 -0.00000 -0.00000 0.00259 D104 -3.13429 -0.00000 -0.00000 -0.00000 -0.00001 -3.13429 D105 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D108 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D109 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13554 0.00000 0.00000 0.00000 0.00000 3.13555 D112 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00379 D113 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.663251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702393 2.567313 2 9 0 -3.564855 -1.123682 1.733689 3 9 0 -6.998862 -1.094727 -1.439067 4 8 0 -0.862914 0.286139 -1.253074 5 7 0 -2.130324 2.033801 0.730945 6 7 0 1.549484 -1.022084 0.232251 7 7 0 -1.827238 2.736093 -0.380877 8 7 0 -3.508325 3.733239 0.739169 9 7 0 8.649973 0.932149 -1.676158 10 6 0 -1.553556 -0.210348 -0.135648 11 6 0 -0.885176 -1.562759 0.261390 12 6 0 -1.430491 0.801079 1.026832 13 6 0 -3.029083 -0.453238 -0.475036 14 6 0 -0.803294 -2.512713 -0.934652 15 6 0 0.478637 -1.383549 0.871187 16 6 0 -3.962357 -0.893979 0.463674 17 6 0 -3.506432 -0.242229 -1.770081 18 6 0 2.650076 -0.968145 1.057083 19 6 0 -5.297374 -1.116858 0.171807 20 6 0 -4.837844 -0.452386 -2.114287 21 6 0 -3.134212 2.638705 1.382329 22 6 0 2.402178 -1.305783 2.364553 23 6 0 -5.712293 -0.886654 -1.131012 24 6 0 3.945758 -0.567258 0.491172 25 6 0 -2.683478 3.743211 -0.332695 26 6 0 5.118684 -0.564313 1.260706 27 6 0 4.019822 -0.175317 -0.853229 28 6 0 6.328867 -0.179657 0.709285 29 6 0 5.225120 0.210978 -1.416359 30 6 0 6.388954 0.211471 -0.636091 31 6 0 7.635383 0.608702 -1.209570 32 1 0 -1.527614 -2.010131 1.026094 33 1 0 -0.372803 1.031088 1.179126 34 1 0 -1.846723 0.399862 1.950834 35 1 0 -0.147291 -2.099179 -1.702068 36 1 0 -1.794229 -2.673863 -1.366773 37 1 0 -0.404503 -3.479772 -0.617673 38 1 0 -1.062268 1.240218 -1.313466 39 1 0 -2.799447 0.089414 -2.522148 40 1 0 -5.985151 -1.457711 0.936409 41 1 0 -5.196024 -0.285539 -3.123832 42 1 0 -3.547706 2.257678 2.305828 43 1 0 3.084942 -1.341294 3.201448 44 1 0 -2.703813 4.507547 -1.097499 45 1 0 5.093517 -0.868978 2.301656 46 1 0 3.113803 -0.177713 -1.448597 47 1 0 7.230024 -0.181775 1.313034 48 1 0 5.271528 0.513469 -2.457149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433097 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599218 4.267181 6.292157 0.000000 5 N 5.062677 3.610134 6.180558 2.932062 0.000000 6 N 2.560014 5.331144 8.710498 3.120465 4.809170 7 N 5.919194 4.731655 6.522319 2.773612 1.349528 8 N 7.143250 4.958018 6.343328 4.780140 2.187931 9 N 9.346075 12.847393 15.781333 9.544179 11.100567 10 C 3.852401 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390088 3.834856 12 C 3.660231 2.959706 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417501 2.906462 14 C 3.915959 4.083585 6.375748 2.817538 5.020559 15 C 1.747120 4.142616 7.831582 3.016638 4.301701 16 C 5.223992 1.350447 3.589023 3.734494 3.464055 17 C 6.250341 3.613416 3.610179 2.744933 3.650907 18 C 2.535391 6.253587 9.967385 4.387613 5.654226 19 C 6.531339 2.332626 2.343174 4.864475 4.502165 20 C 7.396605 4.108291 2.353407 4.133663 4.648347 21 C 5.944789 3.803217 6.069128 4.199847 1.340895 22 C 1.710662 6.003052 10.143550 5.126623 5.862173 23 C 7.490733 3.588062 1.339197 4.990674 4.982614 24 C 3.975978 7.633005 11.126039 5.185944 6.613757 25 C 7.060951 5.360355 6.576643 4.014087 2.087915 26 C 4.699282 8.714382 12.425982 6.543842 7.718741 27 C 4.971958 8.069626 11.072484 4.920765 6.724144 28 C 6.073622 9.991312 13.530747 7.469239 8.744014 29 C 6.289088 9.432273 12.293539 6.090687 7.876304 30 C 6.761401 10.318759 13.475330 7.278450 8.818604 31 C 8.185796 11.709366 14.734838 8.504527 10.058108 32 H 2.767668 2.331702 6.070381 3.302922 4.099239 33 H 3.265096 3.890986 7.434963 2.590513 2.072482 34 H 3.397826 2.306580 6.345846 3.353482 2.058717 35 H 4.380768 4.943255 6.929799 2.530505 5.189750 36 H 4.785035 3.892434 5.439402 3.105138 5.164831 37 H 3.825873 4.589977 7.060361 3.846552 5.932682 38 H 5.196694 4.597403 6.380509 0.976553 2.439291 39 H 6.458753 4.491057 4.495591 2.323662 3.848504 40 H 6.934628 2.570032 2.608113 5.837136 5.205052 41 H 8.352130 5.192178 2.596814 4.754197 5.444002 42 H 5.850243 3.429465 6.096994 4.874511 2.130574 43 H 2.445817 6.813330 11.103075 6.170646 6.685331 44 H 7.995415 6.361427 7.067503 4.607971 3.129140 45 H 4.430206 8.680718 12.659762 7.032032 7.942112 46 H 4.902782 7.458303 10.154162 4.008450 6.094430 47 H 6.772695 10.844056 14.521320 8.502911 9.636583 48 H 7.112997 9.915899 12.417135 6.255626 8.201389 6 7 8 9 10 6 N 0.000000 7 N 5.089408 0.000000 8 N 6.960711 2.252745 0.000000 9 N 7.607760 10.709991 12.708427 0.000000 10 C 3.228485 2.969268 4.487573 10.382219 0.000000 11 C 2.494142 4.447484 5.929315 10.044786 1.559931 12 C 3.582671 2.425558 3.605234 10.437389 1.545798 13 C 4.667667 3.409565 4.385266 11.822113 1.533415 14 C 3.019801 5.376345 7.009336 10.088666 2.549938 15 C 1.298310 4.884278 6.488052 8.866914 2.553414 16 C 5.518184 4.295279 4.657595 12.922248 2.574657 17 C 5.493614 3.690526 4.701137 12.213360 2.546785 18 C 1.376430 5.986271 7.754353 6.861523 4.434792 19 C 6.847780 5.214646 5.200580 14.217661 3.864255 20 C 6.828524 4.715385 5.237297 13.565769 3.841893 21 C 6.054838 2.196944 1.323488 12.293644 3.594417 22 C 2.313933 6.462360 7.935217 7.769854 4.806122 23 C 7.389874 5.364761 5.449630 14.487233 4.329346 24 C 2.452762 6.708210 8.609247 5.392141 5.546417 25 C 6.398841 1.322783 1.352540 11.753896 4.116574 26 C 3.742521 7.863415 9.652266 4.830587 6.825971 27 C 2.828048 6.548857 8.630501 4.831355 5.619492 28 C 4.876449 8.729954 10.586879 3.509129 7.927638 29 C 4.212916 7.562022 9.660522 3.509587 6.911453 30 C 5.069137 8.599108 10.594825 2.591009 7.969431 31 C 6.463473 9.734151 11.736377 1.162633 9.287666 32 H 3.327906 4.959434 6.082092 10.933548 2.142320 33 H 2.967705 2.730574 4.162534 9.464297 2.159623 34 H 4.063210 3.300793 3.916690 11.118409 2.193561 35 H 2.789403 5.286551 7.160538 9.304917 2.828239 36 H 4.057790 5.499155 6.958741 11.053524 2.764506 37 H 3.252793 6.381005 7.968831 10.127634 3.498829 38 H 3.785300 1.921599 4.051131 9.723892 1.932036 39 H 5.266435 3.540500 4.941271 11.511521 2.708779 40 H 7.579995 6.050742 5.754957 15.057350 4.726971 41 H 7.570183 5.291766 5.824232 13.974626 4.711950 42 H 6.406084 3.226031 2.152499 12.899481 4.003573 43 H 3.357925 7.320359 8.676686 7.741392 5.825024 44 H 7.101802 2.102375 2.149452 11.917498 4.950433 45 H 4.106830 8.251628 9.879952 5.631647 7.110402 46 H 2.446490 5.834739 7.995902 5.650907 4.848623 47 H 5.843180 9.665261 11.444160 3.491754 8.902290 48 H 4.841943 7.722916 9.882772 3.492726 7.245346 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815140 4.486443 17 C 3.569546 3.636035 1.396256 3.627670 4.915250 18 C 3.672151 4.447706 5.904690 4.275332 2.218617 19 C 4.435577 4.400265 2.450294 4.834192 5.824308 20 C 4.743454 4.800818 2.441057 4.681247 6.168070 21 C 4.895607 2.530991 3.608458 6.110539 5.430697 22 C 3.911013 4.573589 6.187786 4.755680 2.436432 23 C 5.069218 5.083165 2.796028 5.175026 6.525590 24 C 4.937787 5.573449 7.042370 5.326469 3.582132 25 C 5.633839 3.474828 4.213061 6.560032 6.142635 26 C 6.167808 6.694078 8.331341 6.609515 4.727886 27 C 5.217890 5.847554 7.064513 5.360271 4.119882 28 C 7.359075 7.827535 9.436561 7.682018 5.975011 29 C 6.580023 7.114391 8.334215 6.632670 5.504951 30 C 7.540976 8.016025 9.442838 7.696671 6.304587 31 C 8.915093 9.339623 10.742350 9.001671 7.714766 32 H 1.094368 2.812888 2.632815 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148723 2.578807 34 H 2.762367 1.089956 2.830300 4.230587 3.123058 35 H 2.165038 4.183898 3.538285 1.090999 2.743274 36 H 2.170679 4.235194 2.692812 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718601 38 H 3.219971 2.409446 2.727476 3.780880 3.745831 39 H 3.760611 3.869853 2.130228 3.643601 4.942689 40 H 5.145525 5.084805 3.426292 5.609415 6.464542 41 H 5.628005 5.708590 3.426351 5.389702 7.026207 42 H 5.085718 2.870560 3.918066 6.386637 5.614995 43 H 4.945182 5.450491 7.189331 5.796372 3.496388 44 H 6.480944 4.457807 5.010255 7.274788 6.979164 45 H 6.355217 6.853972 8.594154 6.924445 4.858821 46 H 4.564455 5.266535 6.225656 4.589120 3.712081 47 H 8.298767 8.720804 10.417301 8.661384 6.871733 48 H 7.043166 7.558962 8.588565 6.955519 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742941 4.286726 6.824452 4.499876 4.968252 22 C 6.655090 7.289583 1.372928 8.007929 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914909 7.794488 1.469611 9.264963 9.162602 25 C 4.875783 4.315908 7.250873 5.541411 5.041665 26 C 9.121910 9.147788 2.509695 10.487386 10.513588 27 C 8.121939 7.582189 2.480740 9.420581 8.951272 28 C 10.318908 10.143189 3.778383 11.676331 11.521387 29 C 9.442732 8.750458 3.760200 10.724192 10.108926 30 C 10.468101 9.970478 4.270543 11.789292 11.343136 31 C 11.813778 11.188310 5.698899 13.120288 12.550928 32 H 2.736801 3.854840 4.305786 3.967220 4.821429 33 H 4.135535 4.487627 3.626241 5.466239 5.743157 34 H 2.891639 4.124576 4.784499 4.168017 5.118431 35 H 4.549470 3.838844 4.088693 5.567740 4.988300 36 H 3.349523 3.001190 5.341946 4.130801 3.841527 37 H 4.529234 4.629438 4.294592 5.490613 5.573099 38 H 4.015413 2.894838 4.927257 5.069316 4.214403 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674018 4.781660 7.097732 4.359229 5.342875 43 H 7.573633 8.328881 2.219606 8.915847 9.582157 44 H 5.761743 4.863840 7.955473 6.322312 5.494441 45 H 9.240543 9.535774 2.743939 10.609822 10.876857 46 H 7.364908 6.628350 2.668007 8.617170 7.984189 47 H 11.247134 11.170530 4.654011 12.613979 12.548035 48 H 9.786559 8.837178 4.627852 11.012314 10.161192 21 22 23 24 25 21 C 0.000000 22 C 6.868432 0.000000 23 C 5.039003 8.845298 0.000000 24 C 7.822937 2.537245 9.798544 0.000000 25 C 2.089115 7.657113 5.589873 7.950200 0.000000 26 C 8.853497 3.024510 11.096589 1.402835 9.053586 27 C 8.006038 3.774765 9.762030 1.402326 7.782034 28 C 9.896768 4.407602 12.201479 2.424256 9.884178 29 C 9.143574 4.956295 10.996055 2.425097 8.729085 30 C 10.032755 5.215391 12.161045 2.801133 9.740342 31 C 11.261573 6.620124 13.431408 4.229508 10.820025 32 H 4.931505 4.210801 4.840129 5.685581 6.023560 33 H 3.201735 3.816637 6.125735 4.655959 3.870456 34 H 2.644475 4.597123 5.108379 6.051344 4.134325 35 H 6.393963 4.864841 5.724123 4.889799 6.514672 36 H 6.129967 5.779642 4.312879 6.390399 6.560405 37 H 6.991930 4.636524 5.929622 5.351359 7.579341 38 H 3.676416 5.657944 5.116602 5.621745 3.139301 39 H 4.675029 7.272092 3.372335 7.416813 4.261148 40 H 5.010721 8.509404 2.162126 9.980686 6.289774 41 H 5.753935 9.428465 2.144576 9.834623 5.507645 42 H 1.081207 6.935620 5.136549 8.211288 3.148889 43 H 7.604437 1.080658 9.816734 2.947156 8.462684 44 H 3.134862 8.476541 6.176527 8.514360 1.081457 45 H 8.991358 2.727281 11.337948 2.164772 9.417735 46 H 7.415123 4.039687 8.860217 2.146299 7.087126 47 H 10.741382 5.067266 13.189913 3.407412 10.788487 48 H 9.482335 5.898446 11.151830 3.408554 8.844584 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805785 6.137789 8.073122 7.516537 8.388708 33 H 5.719124 4.988089 6.826348 6.224617 7.048981 34 H 7.065607 6.527630 8.289605 7.834834 8.634468 35 H 6.234127 4.667612 7.172155 5.855020 7.014122 36 H 7.690397 6.348988 8.747329 7.589204 8.707670 37 H 6.521794 5.527166 7.615106 6.778804 7.731537 38 H 6.934469 5.295582 7.793359 6.371904 7.552341 39 H 8.799667 7.025511 9.687139 8.101310 9.380768 40 H 11.144437 10.244356 12.382247 11.575414 12.584808 41 H 11.211382 9.492082 12.146074 10.571766 11.859494 42 H 9.173997 8.553747 10.297390 9.747109 10.563099 43 H 2.916554 4.321332 4.252449 5.321095 5.296629 44 H 9.616462 8.197326 10.335553 9.023866 10.067153 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367515 3.256689 0.000000 34 H 9.997104 2.600969 1.779444 0.000000 35 H 8.255010 3.058773 4.260365 4.740988 0.000000 36 H 9.985866 2.497485 4.714734 4.522947 1.776257 37 H 9.039122 2.474509 4.855651 4.871220 1.774290 38 H 8.721165 4.031732 2.594632 3.460813 3.484217 39 H 10.529871 4.314588 4.524906 4.583844 3.535026 40 H 13.942533 4.492532 6.144224 4.648249 6.438451 41 H 13.004194 5.801150 6.596395 6.118810 5.549812 42 H 11.838016 4.892105 3.585247 2.543786 6.827025 43 H 6.630692 5.143461 4.655532 5.377451 5.921671 44 H 11.050453 6.955086 4.764703 5.186523 7.109863 45 H 4.579665 6.838762 5.894995 7.063990 6.708895 46 H 4.595678 5.569974 4.530182 6.041237 3.793549 47 H 2.674453 8.951059 7.700126 9.117698 8.197076 48 H 2.674571 8.045488 6.734159 8.373334 6.062976 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982290 4.816128 0.000000 39 H 3.159281 4.701263 2.408952 0.000000 40 H 4.934319 6.135759 6.047772 4.950144 0.000000 41 H 4.512600 6.280337 4.763749 2.499239 4.299101 42 H 6.393964 7.165537 4.506875 5.345148 4.649792 43 H 6.815474 5.597767 6.651917 8.332617 9.349361 44 H 7.243791 8.325523 3.662889 4.643132 7.105510 45 H 8.009745 6.750330 7.443890 9.299810 11.177987 46 H 5.506927 4.896173 4.412296 6.015846 9.493030 47 H 9.738018 8.537588 8.813777 10.741157 13.281969 48 H 7.827703 7.179622 6.477124 8.082369 11.921183 41 42 43 44 45 41 H 0.000000 42 H 6.218208 0.000000 43 H 10.473691 7.599129 0.000000 44 H 5.769820 4.166138 9.284372 0.000000 45 H 11.646930 9.189490 2.251018 10.062784 0.000000 46 H 8.477693 8.025120 4.793504 7.477940 4.296686 47 H 13.194818 11.094865 4.700244 11.246400 2.452404 48 H 10.519151 10.173844 6.343582 9.022603 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8002847960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2341 2254. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003147 -0.000002239 2 9 0.000000465 -0.000002387 -0.000000471 3 9 -0.000000296 0.000001440 0.000000301 4 8 -0.000000494 0.000001567 0.000000679 5 7 0.000000032 -0.000000986 0.000003259 6 7 0.000000474 -0.000000172 -0.000001736 7 7 -0.000000227 0.000000544 0.000003917 8 7 -0.000000008 -0.000001029 0.000005666 9 7 -0.000000303 0.000002539 -0.000000626 10 6 -0.000000036 0.000000062 0.000000078 11 6 0.000000112 -0.000000345 -0.000001733 12 6 0.000000137 -0.000001514 0.000001382 13 6 0.000000018 0.000000455 0.000000242 14 6 -0.000000086 0.000001160 -0.000002833 15 6 -0.000000019 -0.000001240 -0.000001449 16 6 0.000000124 -0.000000811 -0.000000212 17 6 -0.000000269 0.000002050 0.000000702 18 6 0.000000216 -0.000001216 -0.000001720 19 6 0.000000104 -0.000000515 -0.000000054 20 6 -0.000000492 0.000002407 0.000000576 21 6 0.000000093 -0.000002004 0.000004178 22 6 0.000000644 -0.000002923 -0.000002078 23 6 -0.000000209 0.000001106 0.000000256 24 6 0.000000122 -0.000000404 -0.000001548 25 6 -0.000000179 0.000000113 0.000005296 26 6 0.000000263 -0.000001450 -0.000001718 27 6 -0.000000223 0.000001199 -0.000000711 28 6 0.000000283 -0.000000544 -0.000001677 29 6 -0.000000263 0.000002080 -0.000000897 30 6 -0.000000145 0.000001054 -0.000000881 31 6 -0.000000490 0.000001855 -0.000000886 32 1 0.000000327 -0.000001445 -0.000002082 33 1 0.000000223 -0.000001501 0.000001497 34 1 0.000000445 -0.000002581 0.000001078 35 1 -0.000000276 0.000002101 -0.000002513 36 1 -0.000000165 0.000001593 -0.000002884 37 1 0.000000050 0.000000706 -0.000004184 38 1 -0.000000238 0.000001516 0.000001941 39 1 -0.000000614 0.000003013 0.000000830 40 1 0.000000250 -0.000001500 -0.000000430 41 1 -0.000000660 0.000003661 0.000000914 42 1 0.000000431 -0.000003155 0.000003776 43 1 0.000000728 -0.000003937 -0.000002286 44 1 -0.000000469 0.000001235 0.000006404 45 1 0.000000482 -0.000002654 -0.000002142 46 1 -0.000000308 0.000001998 -0.000000876 47 1 0.000000281 -0.000001330 -0.000001733 48 1 -0.000000576 0.000003336 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000044 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -5.05D-11 DEPred=-2.66D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.55D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00040 0.00233 0.00350 0.00506 Eigenvalues --- 0.00555 0.00999 0.01263 0.01367 0.01510 Eigenvalues --- 0.01801 0.01880 0.01920 0.02068 0.02073 Eigenvalues --- 0.02135 0.02141 0.02158 0.02174 0.02181 Eigenvalues --- 0.02182 0.02205 0.02212 0.02216 0.02238 Eigenvalues --- 0.02247 0.02269 0.02277 0.02288 0.02455 Eigenvalues --- 0.02497 0.02528 0.02900 0.03895 0.04688 Eigenvalues --- 0.04860 0.04947 0.05412 0.05542 0.05602 Eigenvalues --- 0.05689 0.05883 0.06336 0.06451 0.07162 Eigenvalues --- 0.07388 0.08097 0.08772 0.09326 0.12367 Eigenvalues --- 0.13805 0.14866 0.15613 0.15942 0.15987 Eigenvalues --- 0.15992 0.16002 0.16003 0.16004 0.16016 Eigenvalues --- 0.16025 0.16078 0.16100 0.16672 0.16878 Eigenvalues --- 0.17750 0.18661 0.19477 0.21914 0.22068 Eigenvalues --- 0.22570 0.22699 0.23361 0.23681 0.24087 Eigenvalues --- 0.24176 0.24520 0.24783 0.24876 0.24990 Eigenvalues --- 0.25066 0.25140 0.25806 0.25969 0.26785 Eigenvalues --- 0.27995 0.28216 0.29291 0.30506 0.31265 Eigenvalues --- 0.32013 0.32840 0.33859 0.34455 0.34469 Eigenvalues --- 0.34536 0.34549 0.34799 0.35092 0.35304 Eigenvalues --- 0.35398 0.35407 0.35427 0.35491 0.35545 Eigenvalues --- 0.35562 0.35642 0.35754 0.35902 0.36050 Eigenvalues --- 0.36402 0.41128 0.41785 0.42418 0.42684 Eigenvalues --- 0.42939 0.43827 0.45347 0.45582 0.46454 Eigenvalues --- 0.46693 0.46750 0.47516 0.47593 0.47781 Eigenvalues --- 0.48809 0.48915 0.49322 0.50390 0.52129 Eigenvalues --- 0.53308 0.54310 0.56417 0.56964 0.61311 Eigenvalues --- 0.64526 0.65669 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.07116034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21573 0.26282 0.52145 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 -0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 -0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 -0.00000 1.89124 A36 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0.00000 -0.00000 1.92691 A55 2.14393 -0.00000 0.00000 -0.00000 0.00000 2.14393 A56 2.21232 0.00000 -0.00000 0.00000 -0.00000 2.21232 A57 1.92221 0.00000 -0.00000 0.00000 -0.00000 1.92221 A58 2.10668 -0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.25430 0.00000 0.00000 -0.00000 0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 -0.00000 0.00000 -0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A69 2.10945 0.00000 -0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 -0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 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3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.189835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702390 2.567315 2 9 0 -3.564854 -1.123682 1.733691 3 9 0 -6.998863 -1.094724 -1.439063 4 8 0 -0.862915 0.286137 -1.253074 5 7 0 -2.130322 2.033801 0.730944 6 7 0 1.549484 -1.022085 0.232251 7 7 0 -1.827227 2.736096 -0.380875 8 7 0 -3.508333 3.733231 0.739154 9 7 0 8.649974 0.932150 -1.676156 10 6 0 -1.553555 -0.210349 -0.135647 11 6 0 -0.885175 -1.562760 0.261392 12 6 0 -1.430490 0.801079 1.026832 13 6 0 -3.029083 -0.453238 -0.475034 14 6 0 -0.803295 -2.512715 -0.934649 15 6 0 0.478637 -1.383549 0.871188 16 6 0 -3.962356 -0.893979 0.463677 17 6 0 -3.506433 -0.242228 -1.770079 18 6 0 2.650076 -0.968145 1.057082 19 6 0 -5.297374 -1.116857 0.171810 20 6 0 -4.837845 -0.452384 -2.114283 21 6 0 -3.134221 2.638698 1.382317 22 6 0 2.402179 -1.305781 2.364553 23 6 0 -5.712294 -0.886652 -1.131008 24 6 0 3.945758 -0.567258 0.491172 25 6 0 -2.683474 3.743209 -0.332701 26 6 0 5.118686 -0.564323 1.260702 27 6 0 4.019820 -0.175305 -0.853226 28 6 0 6.328869 -0.179667 0.709282 29 6 0 5.225118 0.210990 -1.416356 30 6 0 6.388954 0.211472 -0.636090 31 6 0 7.635383 0.608704 -1.209570 32 1 0 -1.527614 -2.010132 1.026096 33 1 0 -0.372801 1.031088 1.179125 34 1 0 -1.846721 0.399863 1.950835 35 1 0 -0.147293 -2.099182 -1.702067 36 1 0 -1.794230 -2.673867 -1.366768 37 1 0 -0.404501 -3.479773 -0.617670 38 1 0 -1.062261 1.240217 -1.313463 39 1 0 -2.799448 0.089415 -2.522146 40 1 0 -5.985151 -1.457710 0.936413 41 1 0 -5.196026 -0.285535 -3.123829 42 1 0 -3.547724 2.257667 2.305810 43 1 0 3.084943 -1.341290 3.201449 44 1 0 -2.703804 4.507547 -1.097503 45 1 0 5.093520 -0.868998 2.301650 46 1 0 3.113800 -0.177692 -1.448593 47 1 0 7.230027 -0.181794 1.313029 48 1 0 5.271525 0.513491 -2.457143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744905 4.675427 0.000000 4 O 4.599218 4.267181 6.292156 0.000000 5 N 5.062675 3.610136 6.180557 2.932061 0.000000 6 N 2.560014 5.331144 8.710499 3.120465 4.809169 7 N 5.919189 4.731662 6.522328 2.773614 1.349528 8 N 7.143252 4.958014 6.343310 4.780133 2.187931 9 N 9.346075 12.847394 15.781335 9.544180 11.100566 10 C 3.852400 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363001 2.390088 3.834856 12 C 3.660229 2.959707 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417501 2.906462 14 C 3.915960 4.083584 6.375750 2.817538 5.020559 15 C 1.747120 4.142616 7.831583 3.016638 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464055 17 C 6.250341 3.613416 3.610179 2.744932 3.650904 18 C 2.535390 6.253586 9.967386 4.387613 5.654225 19 C 6.531340 2.332626 2.343174 4.864475 4.502165 20 C 7.396606 4.108291 2.353407 4.133662 4.648345 21 C 5.944791 3.803211 6.069108 4.199841 1.340895 22 C 1.710662 6.003051 10.143551 5.126623 5.862172 23 C 7.490733 3.588062 1.339197 4.990673 4.982613 24 C 3.975978 7.633004 11.126039 5.185943 6.613755 25 C 7.060949 5.360357 6.576641 4.014084 2.087915 26 C 4.699281 8.714382 12.425982 6.543844 7.718745 27 C 4.971958 8.069625 11.072484 4.920763 6.724136 28 C 6.073621 9.991313 13.530748 7.469241 8.744017 29 C 6.289088 9.432272 12.293540 6.090685 7.876296 30 C 6.761400 10.318759 13.475331 7.278450 8.818602 31 C 8.185795 11.709365 14.734839 8.504528 10.058106 32 H 2.767668 2.331701 6.070383 3.302922 4.099240 33 H 3.265095 3.890987 7.434963 2.590513 2.072482 34 H 3.397825 2.306582 6.345846 3.353482 2.058718 35 H 4.380770 4.943253 6.929799 2.530504 5.189749 36 H 4.785035 3.892432 5.439405 3.105140 5.164832 37 H 3.825873 4.589977 7.060365 3.846551 5.932682 38 H 5.196689 4.597406 6.380515 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323662 3.848500 40 H 6.934628 2.570032 2.608113 5.837136 5.205052 41 H 8.352130 5.192178 2.596814 4.754197 5.443999 42 H 5.850248 3.429451 6.096963 4.874505 2.130574 43 H 2.445817 6.813330 11.103075 6.170646 6.685329 44 H 7.995412 6.361431 7.067506 4.607969 3.129140 45 H 4.430204 8.680718 12.659763 7.032034 7.942119 46 H 4.902783 7.458301 10.154161 4.008444 6.094416 47 H 6.772693 10.844057 14.521321 8.502914 9.636588 48 H 7.112997 9.915897 12.417135 6.255623 8.201377 6 7 8 9 10 6 N 0.000000 7 N 5.089403 0.000000 8 N 6.960711 2.252745 0.000000 9 N 7.607760 10.709982 12.708431 0.000000 10 C 3.228485 2.969272 4.487568 10.382220 0.000000 11 C 2.494142 4.447486 5.929311 10.044787 1.559931 12 C 3.582671 2.425558 3.605234 10.437388 1.545798 13 C 4.667667 3.409572 4.385255 11.822114 1.533415 14 C 3.019801 5.376348 7.009329 10.088668 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518183 4.295287 4.657585 12.922249 2.574657 17 C 5.493614 3.690533 4.701120 12.213362 2.546785 18 C 1.376430 5.986265 7.754355 6.861522 4.434791 19 C 6.847780 5.214655 5.200567 14.217663 3.864255 20 C 6.828524 4.715393 5.237278 13.565771 3.841893 21 C 6.054839 2.196944 1.323488 12.293650 3.594411 22 C 2.313933 6.462354 7.935220 7.769853 4.806122 23 C 7.389874 5.364770 5.449612 14.487235 4.329346 24 C 2.452762 6.708202 8.609250 5.392141 5.546416 25 C 6.398838 1.322783 1.352540 11.753892 4.116573 26 C 3.742521 7.863412 9.652277 4.830587 6.825972 27 C 2.828049 6.548842 8.630494 4.831355 5.619490 28 C 4.876448 8.729949 10.586889 3.509128 7.927639 29 C 4.212917 7.562007 9.660516 3.509588 6.911451 30 C 5.069137 8.599098 10.594828 2.591009 7.969431 31 C 6.463473 9.734142 11.736379 1.162633 9.287666 32 H 3.327906 4.959437 6.082089 10.933549 2.142321 33 H 2.967705 2.730569 4.162537 9.464296 2.159623 34 H 4.063210 3.300793 3.916691 11.118408 2.193562 35 H 2.789404 5.286553 7.160530 9.304921 2.828238 36 H 4.057791 5.499161 6.958733 11.053528 2.764508 37 H 3.252791 6.381007 7.968825 10.127634 3.498829 38 H 3.785295 1.921601 4.051127 9.723886 1.932037 39 H 5.266435 3.540505 4.941254 11.511523 2.708779 40 H 7.579995 6.050751 5.754946 15.057351 4.726971 41 H 7.570183 5.291773 5.824211 13.974628 4.711950 42 H 6.406087 3.226031 2.152499 12.899492 4.003565 43 H 3.357925 7.320350 8.676690 7.741390 5.825024 44 H 7.101798 2.102375 2.149452 11.917490 4.950433 45 H 4.106828 8.251628 9.879968 5.631646 7.110404 46 H 2.446492 5.834718 7.995887 5.650907 4.848618 47 H 5.843180 9.665260 11.444175 3.491754 8.902292 48 H 4.841944 7.722897 9.882760 3.492726 7.245344 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815140 4.486443 17 C 3.569548 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447706 5.904690 4.275332 2.218617 19 C 4.435578 4.400265 2.450294 4.834193 5.824308 20 C 4.743455 4.800817 2.441057 4.681249 6.168070 21 C 4.895603 2.530991 3.608445 6.110532 5.430697 22 C 3.911013 4.573588 6.187786 4.755680 2.436432 23 C 5.069219 5.083165 2.796028 5.175028 6.525591 24 C 4.937787 5.573448 7.042369 5.326469 3.582132 25 C 5.633838 3.474828 4.213060 6.560030 6.142633 26 C 6.167807 6.694081 8.331342 6.609512 4.727885 27 C 5.217891 5.847548 7.064511 5.360276 4.119883 28 C 7.359075 7.827538 9.436563 7.682017 5.975011 29 C 6.580024 7.114386 8.334214 6.632675 5.504952 30 C 7.540977 8.016024 9.442839 7.696673 6.304587 31 C 8.915094 9.339622 10.742351 9.001673 7.714767 32 H 1.094368 2.812888 2.632816 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762367 1.089956 2.830300 4.230587 3.123058 35 H 2.165039 4.183897 3.538284 1.090999 2.743275 36 H 2.170679 4.235195 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219971 2.409444 2.727480 3.780881 3.745827 39 H 3.760612 3.869852 2.130228 3.643605 4.942690 40 H 5.145526 5.084805 3.426292 5.609415 6.464543 41 H 5.628006 5.708588 3.426351 5.389705 7.026208 42 H 5.085712 2.870560 3.918047 6.386628 5.614996 43 H 4.945182 5.450489 7.189331 5.796373 3.496388 44 H 6.480944 4.457806 5.010256 7.274788 6.979161 45 H 6.355214 6.853978 8.594155 6.924439 4.858819 46 H 4.564457 5.266526 6.225653 4.589129 3.712083 47 H 8.298766 8.720809 10.417303 8.661381 6.871732 48 H 7.043168 7.558954 8.588563 6.955526 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742929 4.286709 6.824455 4.499861 4.968232 22 C 6.655090 7.289583 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914908 7.794488 1.469611 9.264963 9.162602 25 C 4.875784 4.315904 7.250869 5.541411 5.041661 26 C 9.121910 9.147789 2.509695 10.487387 10.513589 27 C 8.121937 7.582188 2.480741 9.420580 8.951272 28 C 10.318909 10.143190 3.778383 11.676332 11.521388 29 C 9.442731 8.750457 3.760200 10.724192 10.108926 30 C 10.468101 9.970479 4.270543 11.789293 11.343137 31 C 11.813778 11.188311 5.698899 13.120288 12.550929 32 H 2.736802 3.854842 4.305786 3.967220 4.821430 33 H 4.135536 4.487626 3.626240 5.466239 5.743156 34 H 2.891639 4.124575 4.784498 4.168018 5.118430 35 H 4.549469 3.838844 4.088694 5.567739 4.988301 36 H 3.349523 3.001194 5.341947 4.130802 3.841531 37 H 4.529235 4.629441 4.294591 5.490616 5.573103 38 H 4.015417 2.894843 4.927250 5.069321 4.214409 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.673997 4.781637 7.097740 4.359202 5.342847 43 H 7.573633 8.328881 2.219606 8.915847 9.582157 44 H 5.761747 4.863839 7.955468 6.322316 5.494441 45 H 9.240544 9.535775 2.743938 10.609822 10.876858 46 H 7.364906 6.628348 2.668008 8.617169 7.984188 47 H 11.247136 11.170532 4.654010 12.613981 12.548037 48 H 9.786558 8.837177 4.627853 11.012314 10.161192 21 22 23 24 25 21 C 0.000000 22 C 6.868437 0.000000 23 C 5.038984 8.845298 0.000000 24 C 7.822941 2.537245 9.798544 0.000000 25 C 2.089115 7.657110 5.589871 7.950195 0.000000 26 C 8.853508 3.024509 11.096590 1.402835 9.053589 27 C 8.006034 3.774764 9.762030 1.402326 7.782021 28 C 9.896779 4.407601 12.201480 2.424256 9.884180 29 C 9.143571 4.956295 10.996055 2.425097 8.729072 30 C 10.032759 5.215390 12.161045 2.801133 9.740337 31 C 11.261577 6.620123 13.431409 4.229508 10.820020 32 H 4.931501 4.210801 4.840130 5.685581 6.023560 33 H 3.201739 3.816636 6.125735 4.655958 3.870455 34 H 2.644476 4.597123 5.108379 6.051343 4.134326 35 H 6.393955 4.864842 5.724122 4.889801 6.514668 36 H 6.129959 5.779642 4.312882 6.390399 6.560405 37 H 6.991924 4.636524 5.929626 5.351358 7.579340 38 H 3.676411 5.657938 5.116607 5.621737 3.139298 39 H 4.675012 7.272092 3.372335 7.416813 4.261141 40 H 5.010707 8.509405 2.162126 9.980686 6.289775 41 H 5.753914 9.428465 2.144576 9.834623 5.507639 42 H 1.081207 6.935630 5.136519 8.211296 3.148889 43 H 7.604443 1.080658 9.816734 2.947156 8.462681 44 H 3.134863 8.476537 6.176530 8.514353 1.081457 45 H 8.991375 2.727279 11.337948 2.164771 9.417743 46 H 7.415111 4.039687 8.860216 2.146300 7.087106 47 H 10.741398 5.067265 13.189914 3.407412 10.788493 48 H 9.482327 5.898445 11.151830 3.408553 8.844566 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805784 6.137790 8.073122 7.516538 8.388709 33 H 5.719128 4.988082 6.826351 6.224611 7.048980 34 H 7.065609 6.527625 8.289607 7.834830 8.634467 35 H 6.234126 4.667619 7.172155 5.855026 7.014125 36 H 7.690395 6.348993 8.747328 7.589210 8.707673 37 H 6.521788 5.527171 7.615102 6.778809 7.731537 38 H 6.934465 5.295571 7.793354 6.371894 7.552334 39 H 8.799668 7.025510 9.687141 8.101309 9.380769 40 H 11.144437 10.244355 12.382248 11.575414 12.584808 41 H 11.211383 9.492081 12.146075 10.571766 11.859495 42 H 9.174014 8.553747 10.297407 9.747111 10.563108 43 H 2.916553 4.321331 4.252448 5.321094 5.296627 44 H 9.616462 8.197310 10.335552 9.023850 10.067145 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367514 3.256690 0.000000 34 H 9.997103 2.600970 1.779444 0.000000 35 H 8.255013 3.058773 4.260365 4.740989 0.000000 36 H 9.985868 2.497485 4.714735 4.522948 1.776257 37 H 9.039121 2.474509 4.855651 4.871221 1.774290 38 H 8.721159 4.031732 2.594626 3.460811 3.484216 39 H 10.529872 4.314589 4.524905 4.583843 3.535027 40 H 13.942533 4.492532 6.144224 4.648250 6.438450 41 H 13.004195 5.801151 6.596393 6.118809 5.549813 42 H 11.838026 4.892098 3.585254 2.543787 6.827016 43 H 6.630690 5.143461 4.655531 5.377449 5.921673 44 H 11.050444 6.955087 4.764701 5.186523 7.109860 45 H 4.579665 6.838760 5.895003 7.063995 6.708891 46 H 4.595678 5.569977 4.530170 6.041229 3.793560 47 H 2.674453 8.951057 7.700131 9.117702 8.197075 48 H 2.674571 8.045490 6.734150 8.373327 6.062985 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816128 0.000000 39 H 3.159286 4.701266 2.408958 0.000000 40 H 4.934319 6.135761 6.047776 4.950144 0.000000 41 H 4.512605 6.280342 4.763754 2.499239 4.299101 42 H 6.393951 7.165529 4.506869 5.345128 4.649766 43 H 6.815475 5.597767 6.651910 8.332617 9.349361 44 H 7.243793 8.325522 3.662888 4.643128 7.105515 45 H 8.009740 6.750319 7.443888 9.299812 11.177987 46 H 5.506936 4.896184 4.412280 6.015843 9.493029 47 H 9.738016 8.537581 8.813775 10.741159 13.281970 48 H 7.827710 7.179630 6.477112 8.082368 11.921183 41 42 43 44 45 41 H 0.000000 42 H 6.218180 0.000000 43 H 10.473691 7.599140 0.000000 44 H 5.769818 4.166138 9.284367 0.000000 45 H 11.646931 9.189513 2.251017 10.062789 0.000000 46 H 8.477692 8.025112 4.793504 7.477917 4.296686 47 H 13.194820 11.094887 4.700243 11.246403 2.452404 48 H 10.519151 10.173840 6.343580 9.022581 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006197464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3042 1656. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003224 -0.000002243 2 9 0.000000476 -0.000002390 -0.000000481 3 9 -0.000000196 0.000001451 0.000000332 4 8 -0.000000386 0.000001523 0.000000719 5 7 0.000000028 -0.000001125 0.000003148 6 7 0.000000337 -0.000000190 -0.000001620 7 7 -0.000000251 0.000000392 0.000003900 8 7 -0.000000002 -0.000001100 0.000005638 9 7 -0.000000391 0.000002528 -0.000000646 10 6 0.000000007 0.000000142 0.000000063 11 6 0.000000147 -0.000000414 -0.000001688 12 6 0.000000186 -0.000001391 0.000001460 13 6 -0.000000013 0.000000451 0.000000222 14 6 -0.000000071 0.000001130 -0.000002876 15 6 0.000000108 -0.000001165 -0.000001539 16 6 0.000000028 -0.000000832 -0.000000179 17 6 -0.000000323 0.000002035 0.000000654 18 6 0.000000202 -0.000001239 -0.000001778 19 6 0.000000243 -0.000000505 0.000000014 20 6 -0.000000481 0.000002399 0.000000617 21 6 0.000000164 -0.000001844 0.000004182 22 6 0.000000613 -0.000002873 -0.000002053 23 6 -0.000000335 0.000001112 0.000000145 24 6 0.000000150 -0.000000421 -0.000001521 25 6 -0.000000246 0.000000237 0.000005438 26 6 0.000000283 -0.000001389 -0.000001721 27 6 -0.000000221 0.000001197 -0.000000867 28 6 0.000000218 -0.000000611 -0.000001469 29 6 -0.000000392 0.000002036 -0.000000876 30 6 -0.000000226 0.000001072 -0.000000992 31 6 -0.000000205 0.000001911 -0.000000871 32 1 0.000000326 -0.000001411 -0.000002089 33 1 0.000000209 -0.000001526 0.000001504 34 1 0.000000413 -0.000002594 0.000001040 35 1 -0.000000278 0.000002113 -0.000002498 36 1 -0.000000173 0.000001611 -0.000002878 37 1 0.000000030 0.000000723 -0.000004177 38 1 -0.000000332 0.000001539 0.000001925 39 1 -0.000000580 0.000003019 0.000000839 40 1 0.000000234 -0.000001505 -0.000000438 41 1 -0.000000673 0.000003658 0.000000910 42 1 0.000000418 -0.000003152 0.000003757 43 1 0.000000734 -0.000003933 -0.000002279 44 1 -0.000000460 0.000001216 0.000006399 45 1 0.000000548 -0.000002651 -0.000002151 46 1 -0.000000315 0.000001961 -0.000000823 47 1 0.000000313 -0.000001310 -0.000001741 48 1 -0.000000553 0.000003337 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006399 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000029 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 3.55D-11 DEPred=-5.19D-12 R=-6.83D+00 Trust test=-6.83D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00146 0.00214 0.00331 0.00525 Eigenvalues --- 0.00560 0.00998 0.01219 0.01365 0.01512 Eigenvalues --- 0.01800 0.01881 0.01907 0.02068 0.02073 Eigenvalues --- 0.02135 0.02141 0.02161 0.02175 0.02181 Eigenvalues --- 0.02183 0.02205 0.02212 0.02216 0.02237 Eigenvalues --- 0.02245 0.02268 0.02276 0.02288 0.02451 Eigenvalues --- 0.02499 0.02528 0.02886 0.03878 0.04707 Eigenvalues --- 0.04870 0.04955 0.05428 0.05555 0.05581 Eigenvalues --- 0.05691 0.05875 0.06346 0.06465 0.07203 Eigenvalues --- 0.07439 0.08094 0.08775 0.09281 0.12477 Eigenvalues --- 0.12692 0.15062 0.15616 0.15930 0.15988 Eigenvalues --- 0.15992 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16030 0.16081 0.16143 0.16664 0.16849 Eigenvalues --- 0.17822 0.18669 0.19423 0.21838 0.22137 Eigenvalues --- 0.22437 0.22717 0.23357 0.23673 0.24071 Eigenvalues --- 0.24186 0.24446 0.24763 0.24859 0.24990 Eigenvalues --- 0.25076 0.25250 0.25817 0.25965 0.26741 Eigenvalues --- 0.27999 0.28155 0.29312 0.30662 0.31358 Eigenvalues --- 0.32041 0.32608 0.33951 0.34448 0.34462 Eigenvalues --- 0.34538 0.34558 0.34808 0.35072 0.35307 Eigenvalues --- 0.35394 0.35407 0.35422 0.35494 0.35552 Eigenvalues --- 0.35568 0.35651 0.35781 0.35894 0.36080 Eigenvalues --- 0.36472 0.41127 0.41783 0.42320 0.42646 Eigenvalues --- 0.43008 0.43750 0.45362 0.45584 0.46476 Eigenvalues --- 0.46733 0.46757 0.47441 0.47597 0.47776 Eigenvalues --- 0.48837 0.48965 0.49414 0.50524 0.52041 Eigenvalues --- 0.53313 0.54405 0.56479 0.56980 0.61313 Eigenvalues --- 0.64474 0.65898 1.26250 Eigenvalue 1 is 3.44D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50846 -0.50820 -0.47671 -0.47645 -0.06520 D102 D86 D4 D111 D88 1 -0.06494 -0.06399 0.05293 0.05031 -0.03344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.75142877D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62958 0.37042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.609523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702405 2.567309 2 9 0 -3.564851 -1.123676 1.733693 3 9 0 -6.998869 -1.094725 -1.439051 4 8 0 -0.862918 0.286130 -1.253084 5 7 0 -2.130316 2.033801 0.730936 6 7 0 1.549482 -1.022086 0.232249 7 7 0 -1.827231 2.736089 -0.380890 8 7 0 -3.508309 3.733246 0.739162 9 7 0 8.649970 0.932168 -1.676144 10 6 0 -1.553556 -0.210352 -0.135654 11 6 0 -0.885177 -1.562763 0.261387 12 6 0 -1.430485 0.801078 1.026823 13 6 0 -3.029086 -0.453240 -0.475035 14 6 0 -0.803297 -2.512719 -0.934654 15 6 0 0.478635 -1.383554 0.871184 16 6 0 -3.962357 -0.893977 0.463680 17 6 0 -3.506438 -0.242234 -1.770080 18 6 0 2.650074 -0.968150 1.057081 19 6 0 -5.297376 -1.116854 0.171818 20 6 0 -4.837852 -0.452389 -2.114280 21 6 0 -3.134198 2.638711 1.382323 22 6 0 2.402176 -1.305792 2.364550 23 6 0 -5.712299 -0.886653 -1.131001 24 6 0 3.945756 -0.567258 0.491174 25 6 0 -2.683467 3.743211 -0.332706 26 6 0 5.118682 -0.564323 1.260706 27 6 0 4.019819 -0.175301 -0.853223 28 6 0 6.328865 -0.179662 0.709288 29 6 0 5.225116 0.210999 -1.416351 30 6 0 6.388951 0.211481 -0.636083 31 6 0 7.635379 0.608717 -1.209559 32 1 0 -1.527617 -2.010134 1.026090 33 1 0 -0.372795 1.031085 1.179113 34 1 0 -1.846714 0.399864 1.950828 35 1 0 -0.147292 -2.099188 -1.702071 36 1 0 -1.794231 -2.673869 -1.366776 37 1 0 -0.404506 -3.479778 -0.617673 38 1 0 -1.062266 1.240210 -1.313476 39 1 0 -2.799456 0.089406 -2.522150 40 1 0 -5.985151 -1.457704 0.936423 41 1 0 -5.196035 -0.285544 -3.123825 42 1 0 -3.547689 2.257688 2.305825 43 1 0 3.084939 -1.341306 3.201446 44 1 0 -2.703801 4.507546 -1.097511 45 1 0 5.093516 -0.869000 2.301653 46 1 0 3.113799 -0.177689 -1.448591 47 1 0 7.230023 -0.181788 1.313036 48 1 0 5.271523 0.513502 -2.457137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433092 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599225 4.267181 6.292156 0.000000 5 N 5.062681 3.610135 6.180560 2.932062 0.000000 6 N 2.560014 5.331140 8.710500 3.120468 4.809163 7 N 5.919200 4.731656 6.522322 2.773612 1.349528 8 N 7.143254 4.958021 6.343337 4.780141 2.187931 9 N 9.346075 12.847387 15.781339 9.544181 11.100549 10 C 3.852403 2.893774 5.668544 1.404324 2.473834 11 C 2.830600 3.088873 6.363000 2.390089 3.834856 12 C 3.660235 2.959706 6.378205 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417501 2.906463 14 C 3.915957 4.083590 6.375754 2.817536 5.020560 15 C 1.747120 4.142613 7.831581 3.016641 4.301699 16 C 5.223989 1.350447 3.589023 3.734494 3.464056 17 C 6.250341 3.613416 3.610179 2.744932 3.650908 18 C 2.535390 6.253581 9.967386 4.387618 5.654220 19 C 6.531335 2.332626 2.343174 4.864475 4.502167 20 C 7.396604 4.108291 2.353407 4.133662 4.648349 21 C 5.944791 3.803220 6.069133 4.199848 1.340895 22 C 1.710662 6.003045 10.143548 5.126630 5.862172 23 C 7.490730 3.588062 1.339197 4.990673 4.982616 24 C 3.975978 7.632999 11.126041 5.185948 6.613746 25 C 7.060956 5.360357 6.576649 4.014088 2.087915 26 C 4.699281 8.714376 12.425983 6.543849 7.718736 27 C 4.971958 8.069620 11.072488 4.920765 6.724124 28 C 6.073621 9.991306 13.530750 7.469245 8.744006 29 C 6.289088 9.432267 12.293544 6.090687 7.876283 30 C 6.761400 10.318753 13.475334 7.278452 8.818588 31 C 8.185795 11.709359 14.734843 8.504529 10.058091 32 H 2.767667 2.331702 6.070378 3.302921 4.099241 33 H 3.265103 3.890986 7.434964 2.590514 2.072482 34 H 3.397827 2.306581 6.345846 3.353482 2.058718 35 H 4.380766 4.943259 6.929808 2.530505 5.189751 36 H 4.785033 3.892442 5.439409 3.105135 5.164834 37 H 3.825868 4.589980 7.060365 3.846551 5.932683 38 H 5.196699 4.597405 6.380512 0.976553 2.439290 39 H 6.458756 4.491057 4.495591 2.323662 3.848505 40 H 6.934622 2.570032 2.608112 5.837136 5.205054 41 H 8.352129 5.192178 2.596815 4.754196 5.444004 42 H 5.850243 3.429468 6.096999 4.874512 2.130574 43 H 2.445816 6.813323 11.103071 6.170654 6.685331 44 H 7.995421 6.361430 7.067510 4.607972 3.129140 45 H 4.430205 8.680712 12.659762 7.032040 7.942113 46 H 4.902782 7.458297 10.154167 4.008445 6.094405 47 H 6.772694 10.844050 14.521322 8.502918 9.636577 48 H 7.112997 9.915892 12.417142 6.255623 8.201362 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960703 2.252745 0.000000 9 N 7.607760 10.709975 12.708402 0.000000 10 C 3.228484 2.969269 4.487575 10.382216 0.000000 11 C 2.494142 4.447484 5.929317 10.044787 1.559931 12 C 3.582663 2.425558 3.605234 10.437375 1.545798 13 C 4.667667 3.409566 4.385270 11.822113 1.533415 14 C 3.019804 5.376345 7.009339 10.088672 2.549938 15 C 1.298310 4.884278 6.488050 8.866914 2.553414 16 C 5.518182 4.295281 4.657600 12.922246 2.574658 17 C 5.493616 3.690528 4.701142 12.213366 2.546785 18 C 1.376430 5.986268 7.754345 6.861522 4.434792 19 C 6.847780 5.214649 5.200587 14.217662 3.864255 20 C 6.828527 4.715387 5.237304 13.565777 3.841893 21 C 6.054830 2.196944 1.323488 12.293621 3.594419 22 C 2.313933 6.462362 7.935214 7.769853 4.806124 23 C 7.389875 5.364763 5.449637 14.487238 4.329347 24 C 2.452762 6.708202 8.609234 5.392141 5.546416 25 C 6.398835 1.322783 1.352540 11.753875 4.116575 26 C 3.742521 7.863413 9.652258 4.830587 6.825971 27 C 2.828048 6.548838 8.630477 4.831355 5.619487 28 C 4.876449 8.729948 10.586866 3.509129 7.927638 29 C 4.212917 7.562001 9.660496 3.509587 6.911448 30 C 5.069137 8.599094 10.594804 2.591009 7.969428 31 C 6.463473 9.734136 11.736353 1.162633 9.287663 32 H 3.327906 4.959435 6.082095 10.933549 2.142320 33 H 2.967695 2.730573 4.162532 9.464279 2.159623 34 H 4.063201 3.300793 3.916690 11.118393 2.193561 35 H 2.789405 5.286551 7.160541 9.304924 2.828240 36 H 4.057792 5.499155 6.958747 11.053531 2.764507 37 H 3.252797 6.381005 7.968833 10.127644 3.498829 38 H 3.785298 1.921599 4.051133 9.723886 1.932036 39 H 5.266439 3.540501 4.941275 11.511530 2.708779 40 H 7.579994 6.050744 5.754964 15.057349 4.726972 41 H 7.570187 5.291768 5.824239 13.974637 4.711950 42 H 6.406074 3.226031 2.152499 12.899456 4.003574 43 H 3.357925 7.320362 8.676683 7.741391 5.825026 44 H 7.101796 2.102375 2.149452 11.917477 4.950434 45 H 4.106829 8.251632 9.879951 5.631646 7.110404 46 H 2.446491 5.834712 7.995873 5.650907 4.848616 47 H 5.843180 9.665260 11.444151 3.491754 8.902291 48 H 4.841944 7.722888 9.882739 3.492726 7.245340 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067057 0.000000 15 C 1.504644 2.905439 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815144 4.486441 17 C 3.569547 3.636035 1.396256 3.627673 4.915251 18 C 3.672151 4.447700 5.904690 4.275333 2.218617 19 C 4.435578 4.400266 2.450294 4.834198 5.824306 20 C 4.743454 4.800818 2.441057 4.681251 6.168070 21 C 4.895608 2.530991 3.608461 6.110542 5.430695 22 C 3.911013 4.573587 6.187785 4.755678 2.436432 23 C 5.069218 5.083166 2.796028 5.175031 6.525590 24 C 4.937788 5.573439 7.042370 5.326472 3.582132 25 C 5.633840 3.474828 4.213064 6.560034 6.142634 26 C 6.167808 6.694073 8.331342 6.609515 4.727886 27 C 5.217891 5.847538 7.064512 5.360279 4.119883 28 C 7.359076 7.827528 9.436563 7.682020 5.975011 29 C 6.580024 7.114374 8.334215 6.632679 5.504952 30 C 7.540977 8.016012 9.442839 7.696677 6.304587 31 C 8.915094 9.339609 10.742350 9.001677 7.714767 32 H 1.094368 2.812890 2.632813 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148721 2.578805 34 H 2.762367 1.089956 2.830300 4.230587 3.123053 35 H 2.165039 4.183897 3.538290 1.090999 2.743275 36 H 2.170679 4.235195 2.692816 1.093000 3.440827 37 H 2.163039 4.699226 4.008577 1.093030 2.718601 38 H 3.219971 2.409445 2.727478 3.780879 3.745832 39 H 3.760611 3.869854 2.130228 3.643604 4.942692 40 H 5.145526 5.084806 3.426292 5.609421 6.464540 41 H 5.628005 5.708590 3.426351 5.389706 7.026208 42 H 5.085719 2.870559 3.918068 6.386640 5.614991 43 H 4.945181 5.450490 7.189330 5.796371 3.496388 44 H 6.480945 4.457806 5.010258 7.274789 6.979163 45 H 6.355216 6.853972 8.594156 6.924442 4.858820 46 H 4.564457 5.266515 6.225655 4.589133 3.712082 47 H 8.298767 8.720799 10.417303 8.661384 6.871733 48 H 7.043168 7.558941 8.588564 6.955530 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813401 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148163 2.424648 0.000000 21 C 3.742945 4.286730 6.824443 4.499881 4.968256 22 C 6.655086 7.289585 1.372928 8.007925 8.556063 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914906 7.794492 1.469611 9.264962 9.162606 25 C 4.875787 4.315912 7.250867 5.541416 5.041670 26 C 9.121907 9.147793 2.509695 10.487384 10.513593 27 C 8.121936 7.582193 2.480740 9.420580 8.951277 28 C 10.318906 10.143194 3.778383 11.676330 11.521392 29 C 9.442729 8.750462 3.760200 10.724192 10.108932 30 C 10.468098 9.970483 4.270543 11.789292 11.343142 31 C 11.813776 11.188316 5.698898 13.120288 12.550935 32 H 2.736799 3.854838 4.305786 3.967217 4.821426 33 H 4.135536 4.487627 3.626233 5.466239 5.743157 34 H 2.891639 4.124576 4.784490 4.168018 5.118431 35 H 4.549476 3.838850 4.088694 5.567747 4.988308 36 H 3.349530 3.001193 5.341947 4.130810 3.841531 37 H 4.529237 4.629440 4.294594 5.490617 5.573102 38 H 4.015415 2.894841 4.927257 5.069319 4.214407 39 H 3.351799 1.084167 6.605050 3.866798 2.148245 40 H 2.152433 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916689 3.400383 1.084119 42 H 3.674022 4.781663 7.097721 4.359233 5.342879 43 H 7.573628 8.328883 2.219606 8.915841 9.582157 44 H 5.761747 4.863845 7.955469 6.322317 5.494447 45 H 9.240541 9.535778 2.743939 10.609819 10.876860 46 H 7.364905 6.628353 2.668007 8.617170 7.984194 47 H 11.247132 11.170535 4.654011 12.613978 12.548040 48 H 9.786557 8.837183 4.627852 11.012315 10.161199 21 22 23 24 25 21 C 0.000000 22 C 6.868428 0.000000 23 C 5.039008 8.845296 0.000000 24 C 7.822923 2.537245 9.798545 0.000000 25 C 2.089115 7.657113 5.589878 7.950189 0.000000 26 C 8.853488 3.024510 11.096590 1.402835 9.053582 27 C 8.006015 3.774764 9.762033 1.402326 7.782012 28 C 9.896755 4.407602 12.201481 2.424256 9.884170 29 C 9.143549 4.956295 10.996059 2.425097 8.729060 30 C 10.032735 5.215390 12.161048 2.801133 9.740324 31 C 11.261550 6.620123 13.431412 4.229508 10.820005 32 H 4.931508 4.210801 4.840126 5.685581 6.023562 33 H 3.201734 3.816638 6.125736 4.655947 3.870455 34 H 2.644475 4.597118 5.108379 6.051332 4.134326 35 H 6.393965 4.864840 5.724131 4.889803 6.514674 36 H 6.129972 5.779641 4.312886 6.390401 6.560408 37 H 6.991932 4.636522 5.929626 5.351364 7.579343 38 H 3.676417 5.657947 5.116605 5.621743 3.139302 39 H 4.675031 7.272096 3.372335 7.416819 4.261151 40 H 5.010726 8.509399 2.162126 9.980683 6.289778 41 H 5.753939 9.428466 2.144576 9.834629 5.507651 42 H 1.081207 6.935613 5.136554 8.211272 3.148889 43 H 7.604433 1.080658 9.816731 2.947156 8.462685 44 H 3.134862 8.476543 6.176533 8.514350 1.081457 45 H 8.991356 2.727280 11.337948 2.164772 9.417738 46 H 7.415096 4.039687 8.860220 2.146300 7.087097 47 H 10.741373 5.067265 13.189915 3.407412 10.788483 48 H 9.482305 5.898445 11.151835 3.408554 8.844552 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805785 6.137790 8.073122 7.516538 8.388709 33 H 5.719118 4.988067 6.826339 6.224595 7.048964 34 H 7.065598 6.527612 8.289594 7.834816 8.634453 35 H 6.234127 4.667622 7.172157 5.855029 7.014128 36 H 7.690397 6.348996 8.747331 7.589213 8.707676 37 H 6.521795 5.527179 7.615109 6.778818 7.731545 38 H 6.934471 5.295573 7.793359 6.371894 7.552336 39 H 8.799675 7.025517 9.687148 8.101317 9.380776 40 H 11.144433 10.244354 12.382244 11.575413 12.584806 41 H 11.211388 9.492089 12.146082 10.571775 11.859502 42 H 9.173986 8.553724 10.297375 9.747083 10.563077 43 H 2.916553 4.321331 4.252449 5.321095 5.296628 44 H 9.616459 8.197304 10.335546 9.023841 10.067136 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367497 3.256692 0.000000 34 H 9.997088 2.600972 1.779444 0.000000 35 H 8.255016 3.058773 4.260361 4.740988 0.000000 36 H 9.985872 2.497485 4.714733 4.522950 1.776257 37 H 9.039131 2.474508 4.855649 4.871220 1.774290 38 H 8.721160 4.031732 2.594630 3.460812 3.484217 39 H 10.529880 4.314585 4.524907 4.583844 3.535032 40 H 13.942531 4.492530 6.144225 4.648250 6.438459 41 H 13.004204 5.801146 6.596395 6.118810 5.549820 42 H 11.837992 4.892107 3.585245 2.543786 6.827027 43 H 6.630691 5.143460 4.655534 5.377446 5.921670 44 H 11.050433 6.955088 4.764702 5.186523 7.109864 45 H 4.579665 6.838761 5.894996 7.063985 6.708892 46 H 4.595678 5.569977 4.530155 6.041217 3.793564 47 H 2.674453 8.951058 7.700120 9.117689 8.197077 48 H 2.674571 8.045490 6.734132 8.373313 6.062989 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816127 0.000000 39 H 3.159280 4.701264 2.408956 0.000000 40 H 4.934328 6.135763 6.047774 4.950143 0.000000 41 H 4.512603 6.280340 4.763752 2.499239 4.299101 42 H 6.393970 7.165539 4.506875 5.345150 4.649797 43 H 6.815473 5.597765 6.651922 8.332622 9.349354 44 H 7.243793 8.325524 3.662890 4.643135 7.105515 45 H 8.009743 6.750324 7.443896 9.299818 11.177982 46 H 5.506938 4.896192 4.412280 6.015850 9.493030 47 H 9.738019 8.537588 8.813780 10.741166 13.281966 48 H 7.827714 7.179640 6.477110 8.082375 11.921183 41 42 43 44 45 41 H 0.000000 42 H 6.218213 0.000000 43 H 10.473692 7.599122 0.000000 44 H 5.769826 4.166138 9.284375 0.000000 45 H 11.646935 9.189484 2.251018 10.062789 0.000000 46 H 8.477700 8.025093 4.793504 7.477911 4.296687 47 H 13.194826 11.094853 4.700244 11.246398 2.452404 48 H 10.519160 10.173814 6.343581 9.022570 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8002705641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 360 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003164 -0.000002342 2 9 0.000000477 -0.000002397 -0.000000519 3 9 -0.000000266 0.000001445 0.000000308 4 8 -0.000000338 0.000001552 0.000000689 5 7 0.000000024 -0.000001096 0.000003290 6 7 0.000000146 -0.000000248 -0.000001489 7 7 -0.000000174 0.000000442 0.000004088 8 7 0.000000051 -0.000001203 0.000005566 9 7 -0.000000478 0.000002481 -0.000000571 10 6 -0.000000021 0.000000040 0.000000234 11 6 0.000000198 -0.000000364 -0.000001709 12 6 0.000000157 -0.000001369 0.000001356 13 6 -0.000000064 0.000000434 0.000000136 14 6 -0.000000082 0.000001141 -0.000002876 15 6 0.000000242 -0.000001181 -0.000001607 16 6 0.000000117 -0.000000818 -0.000000101 17 6 -0.000000318 0.000002031 0.000000657 18 6 0.000000154 -0.000001219 -0.000001801 19 6 0.000000127 -0.000000496 -0.000000128 20 6 -0.000000535 0.000002371 0.000000649 21 6 0.000000216 -0.000001971 0.000004038 22 6 0.000000694 -0.000002899 -0.000001992 23 6 -0.000000181 0.000001128 0.000000221 24 6 0.000000203 -0.000000422 -0.000001526 25 6 -0.000000344 0.000000305 0.000005356 26 6 0.000000350 -0.000001359 -0.000001802 27 6 -0.000000229 0.000001237 -0.000000902 28 6 0.000000111 -0.000000563 -0.000001699 29 6 -0.000000191 0.000002019 -0.000000686 30 6 -0.000000129 0.000001073 -0.000000977 31 6 -0.000000297 0.000001917 -0.000000919 32 1 0.000000312 -0.000001432 -0.000002044 33 1 0.000000230 -0.000001553 0.000001478 34 1 0.000000407 -0.000002590 0.000001046 35 1 -0.000000285 0.000002124 -0.000002482 36 1 -0.000000198 0.000001611 -0.000002881 37 1 0.000000038 0.000000723 -0.000004194 38 1 -0.000000334 0.000001570 0.000001902 39 1 -0.000000551 0.000003034 0.000000856 40 1 0.000000276 -0.000001504 -0.000000416 41 1 -0.000000671 0.000003665 0.000000930 42 1 0.000000379 -0.000003114 0.000003761 43 1 0.000000795 -0.000003925 -0.000002264 44 1 -0.000000472 0.000001250 0.000006412 45 1 0.000000485 -0.000002687 -0.000002083 46 1 -0.000000341 0.000001963 -0.000000828 47 1 0.000000296 -0.000001319 -0.000001748 48 1 -0.000000566 0.000003331 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000038 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= 1.86D-11 DEPred=-3.61D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00063 0.00204 0.00331 0.00484 Eigenvalues --- 0.00554 0.00995 0.01218 0.01370 0.01512 Eigenvalues --- 0.01801 0.01881 0.01917 0.02070 0.02074 Eigenvalues --- 0.02135 0.02141 0.02161 0.02175 0.02181 Eigenvalues --- 0.02182 0.02206 0.02212 0.02216 0.02238 Eigenvalues --- 0.02247 0.02268 0.02276 0.02288 0.02455 Eigenvalues --- 0.02499 0.02530 0.02910 0.03890 0.04722 Eigenvalues --- 0.04858 0.04955 0.05472 0.05563 0.05597 Eigenvalues --- 0.05690 0.05888 0.06387 0.06479 0.07218 Eigenvalues --- 0.07439 0.08093 0.08790 0.09307 0.12415 Eigenvalues --- 0.13586 0.14941 0.15661 0.15892 0.15988 Eigenvalues --- 0.15992 0.16002 0.16003 0.16004 0.16016 Eigenvalues --- 0.16030 0.16077 0.16142 0.16626 0.16895 Eigenvalues --- 0.17800 0.18640 0.19459 0.21885 0.22093 Eigenvalues --- 0.22518 0.22698 0.23309 0.23665 0.24084 Eigenvalues --- 0.24163 0.24465 0.24773 0.24863 0.24977 Eigenvalues --- 0.25075 0.25147 0.25824 0.25988 0.26753 Eigenvalues --- 0.27983 0.28162 0.29306 0.30612 0.31651 Eigenvalues --- 0.32075 0.32783 0.33961 0.34458 0.34474 Eigenvalues --- 0.34548 0.34575 0.34805 0.35091 0.35300 Eigenvalues --- 0.35398 0.35406 0.35424 0.35494 0.35559 Eigenvalues --- 0.35574 0.35657 0.35774 0.35902 0.36065 Eigenvalues --- 0.36463 0.41089 0.41790 0.42406 0.42659 Eigenvalues --- 0.42967 0.43808 0.45405 0.45595 0.46525 Eigenvalues --- 0.46708 0.46760 0.47512 0.47599 0.47785 Eigenvalues --- 0.48832 0.48964 0.49665 0.50554 0.52129 Eigenvalues --- 0.53333 0.54421 0.56468 0.56961 0.61318 Eigenvalues --- 0.64605 0.66049 1.26405 Eigenvalue 1 is 5.47D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50504 0.50476 0.47201 0.47172 0.06622 D102 D86 D4 D15 D13 1 0.06594 0.06393 -0.05310 0.05254 0.05146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.98756481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86906 0.13094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 -0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00001 0.00001 1.86944 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96954 0.00000 -0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 0.00000 0.00000 2.19114 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 0.00000 0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 -0.00000 -0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 0.00000 0.00000 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00058 0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 -0.00000 0.00000 0.00000 0.00000 2.07704 A47 2.20557 0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A54 1.92691 0.00000 -0.00000 -0.00000 -0.00000 1.92691 A55 2.14393 0.00000 0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 -0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 -0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 0.00000 -0.00000 0.00000 0.00000 2.25430 A60 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 -0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 -0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A78 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 -0.00000 -0.00000 0.00000 0.00000 2.09280 A81 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00001 -0.00001 3.14143 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D3 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D4 3.13641 0.00000 -0.00000 0.00001 0.00001 3.13642 D5 -2.80975 -0.00000 0.00000 0.00004 0.00004 -2.80970 D6 -0.72974 0.00000 0.00000 0.00004 0.00004 -0.72970 D7 1.39173 -0.00000 0.00000 0.00004 0.00004 1.39177 D8 3.10489 -0.00000 -0.00000 -0.00003 -0.00003 3.10486 D9 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D10 -0.98546 -0.00000 -0.00000 -0.00005 -0.00005 -0.98551 D11 1.10062 -0.00000 -0.00000 -0.00005 -0.00005 1.10057 D12 -3.12291 -0.00000 -0.00000 -0.00005 -0.00005 -3.12296 D13 2.11048 -0.00000 -0.00000 -0.00009 -0.00009 2.11039 D14 -2.08662 -0.00000 -0.00000 -0.00009 -0.00009 -2.08671 D15 -0.02697 -0.00000 -0.00000 -0.00009 -0.00009 -0.02706 D16 -0.00542 0.00000 -0.00000 -0.00001 -0.00001 -0.00542 D17 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 0.00003 0.00003 -3.10512 D19 0.04385 0.00000 0.00000 0.00004 0.00004 0.04389 D20 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D21 -3.12282 0.00000 -0.00000 -0.00000 -0.00000 -3.12282 D22 0.00415 -0.00000 -0.00000 0.00000 0.00000 0.00415 D23 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D24 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D25 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 -0.00000 0.00000 0.00001 0.00001 0.00790 D27 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92267 -0.00000 -0.00000 -0.00000 -0.00000 -0.92268 D31 1.24537 -0.00000 -0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 -0.00000 -0.00000 -0.00000 -0.00000 -2.98937 D33 -2.99323 -0.00000 -0.00000 -0.00000 -0.00000 -2.99324 D34 -0.82519 -0.00000 -0.00000 -0.00000 -0.00000 -0.82519 D35 1.22325 -0.00000 -0.00000 -0.00000 -0.00000 1.22325 D36 1.17387 -0.00000 -0.00000 -0.00000 -0.00000 1.17386 D37 -2.94127 -0.00000 -0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89283 0.00000 -0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 -0.00000 0.00000 -0.00001 -0.00001 1.16709 D40 -0.91740 -0.00000 0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 -0.00000 0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 0.00000 0.00000 -0.00001 -0.00001 -3.06479 D43 1.13390 0.00000 0.00000 -0.00000 -0.00000 1.13390 D44 -0.96708 -0.00000 0.00000 -0.00000 -0.00000 -0.96708 D45 -0.95853 -0.00000 0.00000 -0.00000 -0.00000 -0.95853 D46 -3.04303 -0.00000 0.00000 0.00000 0.00000 -3.04303 D47 1.13918 -0.00000 0.00000 0.00000 0.00000 1.13918 D48 -3.09458 -0.00000 -0.00000 -0.00001 -0.00001 -3.09459 D49 0.05133 -0.00000 -0.00000 -0.00001 -0.00001 0.05132 D50 1.12799 -0.00000 -0.00000 -0.00001 -0.00001 1.12798 D51 -2.00929 -0.00000 -0.00000 -0.00001 -0.00001 -2.00930 D52 -0.98490 -0.00000 -0.00000 -0.00001 -0.00001 -0.98491 D53 2.16100 -0.00000 -0.00000 -0.00001 -0.00001 2.16099 D54 1.12659 -0.00000 -0.00000 -0.00001 -0.00001 1.12658 D55 -0.97591 0.00000 -0.00000 -0.00001 -0.00001 -0.97592 D56 -3.06481 -0.00000 -0.00000 -0.00001 -0.00001 -3.06482 D57 -1.06910 0.00000 -0.00000 -0.00001 -0.00001 -1.06911 D58 3.11159 0.00000 -0.00000 -0.00001 -0.00001 3.11158 D59 1.02269 0.00000 -0.00000 -0.00001 -0.00001 1.02268 D60 -3.11738 -0.00000 -0.00000 -0.00001 -0.00001 -3.11738 D61 1.06332 -0.00000 -0.00000 -0.00001 -0.00001 1.06331 D62 -1.02559 -0.00000 -0.00000 -0.00001 -0.00001 -1.02559 D63 1.92297 -0.00000 -0.00000 -0.00001 -0.00002 1.92296 D64 -1.24650 -0.00000 -0.00000 -0.00001 -0.00001 -1.24651 D65 -2.18048 -0.00000 -0.00000 -0.00001 -0.00002 -2.18050 D66 0.93323 -0.00000 -0.00000 -0.00001 -0.00001 0.93322 D67 -0.11506 -0.00000 -0.00000 -0.00002 -0.00002 -0.11507 D68 2.99866 -0.00000 -0.00000 -0.00001 -0.00001 2.99864 D69 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D70 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D71 3.13605 -0.00000 0.00000 0.00000 0.00000 3.13605 D72 -0.00469 -0.00000 0.00000 0.00000 0.00000 -0.00468 D73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D74 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D75 0.00382 0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00001 0.00001 3.13896 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.169926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750530 -1.702393 2.567303 2 9 0 -3.564849 -1.123715 1.733685 3 9 0 -6.998869 -1.094700 -1.439056 4 8 0 -0.862921 0.286151 -1.253068 5 7 0 -2.130323 2.033796 0.730967 6 7 0 1.549487 -1.022083 0.232241 7 7 0 -1.827190 2.736121 -0.380823 8 7 0 -3.508374 3.733193 0.739146 9 7 0 8.649993 0.932112 -1.676159 10 6 0 -1.553557 -0.210347 -0.135643 11 6 0 -0.885173 -1.562759 0.261382 12 6 0 -1.430492 0.801071 1.026846 13 6 0 -3.029085 -0.453233 -0.475029 14 6 0 -0.803292 -2.512703 -0.934669 15 6 0 0.478641 -1.383550 0.871177 16 6 0 -3.962355 -0.893991 0.463676 17 6 0 -3.506440 -0.242196 -1.770068 18 6 0 2.650078 -0.968140 1.057073 19 6 0 -5.297374 -1.116863 0.171810 20 6 0 -4.837853 -0.452345 -2.114272 21 6 0 -3.134269 2.638653 1.382302 22 6 0 2.402181 -1.305782 2.364543 23 6 0 -5.712299 -0.886633 -1.131002 24 6 0 3.945761 -0.567254 0.491165 25 6 0 -2.683464 3.743212 -0.332669 26 6 0 5.118670 -0.564228 1.260724 27 6 0 4.019845 -0.175395 -0.853259 28 6 0 6.328857 -0.179582 0.709304 29 6 0 5.225147 0.210890 -1.416389 30 6 0 6.388964 0.211457 -0.636096 31 6 0 7.635396 0.608676 -1.209577 32 1 0 -1.527608 -2.010141 1.026083 33 1 0 -0.372804 1.031081 1.179141 34 1 0 -1.846722 0.399847 1.950845 35 1 0 -0.147299 -2.099160 -1.702088 36 1 0 -1.794229 -2.673860 -1.366783 37 1 0 -0.404489 -3.479761 -0.617700 38 1 0 -1.062239 1.240239 -1.313430 39 1 0 -2.799459 0.089464 -2.522131 40 1 0 -5.985147 -1.457731 0.936409 41 1 0 -5.196038 -0.285476 -3.123812 42 1 0 -3.547807 2.257594 2.305769 43 1 0 3.084945 -1.341300 3.201438 44 1 0 -2.703773 4.507567 -1.097455 45 1 0 5.093485 -0.868816 2.301696 46 1 0 3.113841 -0.177848 -1.448649 47 1 0 7.230000 -0.181637 1.313074 48 1 0 5.271570 0.513314 -2.457198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433089 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599213 4.267181 6.292154 0.000000 5 N 5.062662 3.610150 6.180552 2.932058 0.000000 6 N 2.560014 5.331144 8.710504 3.120469 4.809170 7 N 5.919163 4.731695 6.522370 2.773622 1.349528 8 N 7.143249 4.958009 6.343238 4.780108 2.187931 9 N 9.346074 12.847406 15.781352 9.544202 11.100593 10 C 3.852393 2.893774 5.668544 1.404324 2.473833 11 C 2.830599 3.088867 6.363006 2.390089 3.834855 12 C 3.660217 2.959713 6.378201 2.405262 1.448074 13 C 5.010157 2.369601 4.135216 2.417499 2.906461 14 C 3.915964 4.083576 6.375759 2.817538 5.020559 15 C 1.747120 4.142613 7.831587 3.016638 4.301697 16 C 5.223987 1.350447 3.589024 3.734493 3.464062 17 C 6.250340 3.613416 3.610179 2.744929 3.650892 18 C 2.535390 6.253585 9.967390 4.387615 5.654220 19 C 6.531338 2.332626 2.343174 4.864474 4.502169 20 C 7.396606 4.108290 2.353407 4.133659 4.648333 21 C 5.944793 3.803194 6.069029 4.199817 1.340895 22 C 1.710662 6.003047 10.143553 5.126622 5.862162 23 C 7.490732 3.588061 1.339198 4.990670 4.982609 24 C 3.975977 7.633005 11.126045 5.185949 6.613755 25 C 7.060932 5.360377 6.576641 4.014072 2.087915 26 C 4.699278 8.714369 12.425979 6.543831 7.718696 27 C 4.971960 8.069645 11.072504 4.920800 6.724200 28 C 6.073619 9.991304 13.530749 7.469235 8.743982 29 C 6.289090 9.432294 12.293560 6.090723 7.876361 30 C 6.761400 10.318767 13.475343 7.278466 8.818618 31 C 8.185795 11.709375 14.734852 8.504546 10.058128 32 H 2.767667 2.331696 6.070390 3.302922 4.099242 33 H 3.265080 3.890992 7.434960 2.590516 2.072479 34 H 3.397815 2.306590 6.345843 3.353483 2.058719 35 H 4.380778 4.943246 6.929801 2.530503 5.189746 36 H 4.785036 3.892422 5.439416 3.105146 5.164836 37 H 3.825879 4.589972 7.060381 3.846550 5.932682 38 H 5.196663 4.597418 6.380540 0.976553 2.439282 39 H 6.458754 4.491057 4.495591 2.323658 3.848482 40 H 6.934625 2.570031 2.608114 5.837135 5.205059 41 H 8.352132 5.192177 2.596815 4.754193 5.443983 42 H 5.850264 3.429405 6.096837 4.874476 2.130574 43 H 2.445815 6.813326 11.103076 6.170646 6.685321 44 H 7.995390 6.361458 7.067527 4.607961 3.129140 45 H 4.430198 8.680689 12.659750 7.032003 7.942024 46 H 4.902790 7.458338 10.154191 4.008513 6.094534 47 H 6.772689 10.844039 14.521315 8.502898 9.636526 48 H 7.112999 9.915929 12.417165 6.255678 8.201480 6 7 8 9 10 6 N 0.000000 7 N 5.089390 0.000000 8 N 6.960715 2.252746 0.000000 9 N 7.607763 10.709982 12.708487 0.000000 10 C 3.228488 2.969286 4.487546 10.382237 0.000000 11 C 2.494143 4.447493 5.929296 10.044791 1.559931 12 C 3.582674 2.425555 3.605233 10.437412 1.545798 13 C 4.667670 3.409605 4.385213 11.822130 1.533415 14 C 3.019801 5.376362 7.009304 10.088665 2.549938 15 C 1.298310 4.884265 6.488048 8.866917 2.553413 16 C 5.518185 4.295326 4.657554 12.922263 2.574657 17 C 5.493620 3.690563 4.701050 12.213381 2.546785 18 C 1.376430 5.986237 7.754363 6.861523 4.434791 19 C 6.847784 5.214698 5.200523 14.217677 3.864255 20 C 6.828531 4.715427 5.237197 13.565790 3.841892 21 C 6.054849 2.196945 1.323488 12.293710 3.594386 22 C 2.313933 6.462321 7.935228 7.769852 4.806118 23 C 7.389878 5.364810 5.449544 14.487251 4.329346 24 C 2.452762 6.708175 8.609266 5.392141 5.546420 25 C 6.398830 1.322783 1.352540 11.753914 4.116568 26 C 3.742523 7.863330 9.652241 4.830586 6.825957 27 C 2.828049 6.548888 8.630579 4.831356 5.619520 28 C 4.876451 8.729880 10.586870 3.509127 7.927631 29 C 4.212918 7.562053 9.660608 3.509589 6.911481 30 C 5.069139 8.599086 10.594867 2.591009 7.969442 31 C 6.463475 9.734136 11.736428 1.162633 9.287680 32 H 3.327906 4.959449 6.082076 10.933550 2.142321 33 H 2.967710 2.730547 4.162548 9.464322 2.159624 34 H 4.063215 3.300793 3.916695 11.118430 2.193562 35 H 2.789409 5.286560 7.160502 9.304925 2.828237 36 H 4.057792 5.499190 6.958703 11.053529 2.764511 37 H 3.252784 6.381017 7.968804 10.127616 3.498829 38 H 3.785276 1.921606 4.051106 9.723887 1.932039 39 H 5.266443 3.540522 4.941178 11.511545 2.708779 40 H 7.579997 6.050794 5.754912 15.057364 4.726971 41 H 7.570191 5.291803 5.824118 13.974648 4.711950 42 H 6.406106 3.226032 2.152499 12.899573 4.003530 43 H 3.357926 7.320316 8.676706 7.741389 5.825021 44 H 7.101784 2.102376 2.149452 11.917499 4.950434 45 H 4.106831 8.251499 9.879880 5.631645 7.110371 46 H 2.446493 5.834831 7.996025 5.650907 4.848674 47 H 5.843182 9.665158 11.444123 3.491752 8.902273 48 H 4.841944 7.722991 9.882897 3.492729 7.245388 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523829 2.526738 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905440 3.870646 2.485843 0.000000 16 C 3.155507 3.098504 1.395144 3.815138 4.486442 17 C 3.569554 3.636027 1.396256 3.627686 4.915255 18 C 3.672151 4.447704 5.904690 4.275334 2.218618 19 C 4.435580 4.400266 2.450294 4.834195 5.824310 20 C 4.743462 4.800811 2.441057 4.681263 6.168075 21 C 4.895586 2.530991 3.608393 6.110506 5.430698 22 C 3.911013 4.573581 6.187783 4.755683 2.436432 23 C 5.069223 5.083161 2.796028 5.175035 6.525594 24 C 4.937788 5.573451 7.042373 5.326470 3.582133 25 C 5.633833 3.474826 4.213059 6.560025 6.142624 26 C 6.167810 6.694047 8.331331 6.609534 4.727886 27 C 5.217893 5.847602 7.064536 5.360251 4.119884 28 C 7.359078 7.827515 9.436557 7.682034 5.975012 29 C 6.580027 7.114438 8.334240 6.632653 5.504954 30 C 7.540980 8.016040 9.442850 7.696671 6.304589 31 C 8.915097 9.339643 10.742364 9.001670 7.714768 32 H 1.094368 2.812889 2.632819 2.149825 2.107521 33 H 2.798716 1.093070 3.463423 4.148725 2.578806 34 H 2.762369 1.089956 2.830300 4.230589 3.123059 35 H 2.165040 4.183897 3.538282 1.090999 2.743280 36 H 2.170679 4.235198 2.692820 1.093000 3.440828 37 H 2.163039 4.699227 4.008583 1.093030 2.718598 38 H 3.219967 2.409434 2.727498 3.780885 3.745809 39 H 3.760622 3.869843 2.130228 3.643624 4.942696 40 H 5.145525 5.084806 3.426292 5.609413 6.464543 41 H 5.628015 5.708580 3.426351 5.389722 7.026214 42 H 5.085689 2.870562 3.917970 6.386590 5.615003 43 H 4.945181 5.450484 7.189329 5.796374 3.496388 44 H 6.480942 4.457804 5.010268 7.274787 6.979150 45 H 6.355218 6.853907 8.594130 6.924479 4.858820 46 H 4.564460 5.266622 6.225698 4.589080 3.712087 47 H 8.298770 8.720765 10.417289 8.661408 6.871733 48 H 7.043169 7.559033 8.588602 6.955489 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813402 0.000000 19 C 1.384606 2.782693 7.997988 0.000000 20 C 2.758145 1.391151 8.148165 2.424648 0.000000 21 C 3.742883 4.286635 6.824471 4.499802 4.968148 22 C 6.655087 7.289584 1.372928 8.007929 8.556064 23 C 2.367563 2.385271 8.644285 1.386538 1.385670 24 C 7.914911 7.794494 1.469611 9.264967 9.162608 25 C 4.875795 4.315887 7.250855 5.541422 5.041646 26 C 9.121899 9.147783 2.509694 10.487379 10.513585 27 C 8.121959 7.582214 2.480741 9.420600 8.951294 28 C 10.318903 10.143188 3.778383 11.676328 11.521388 29 C 9.442754 8.750484 3.760200 10.724213 10.108951 30 C 10.468110 9.970492 4.270543 11.789302 11.343150 31 C 11.813790 11.188327 5.698899 13.120300 12.550944 32 H 2.736802 3.854850 4.305785 3.967224 4.821440 33 H 4.135537 4.487621 3.626238 5.466239 5.743151 34 H 2.891642 4.124570 4.784499 4.168018 5.118425 35 H 4.549464 3.838850 4.088703 5.567736 4.988306 36 H 3.349520 3.001216 5.341949 4.130803 3.841552 37 H 4.529237 4.629458 4.294588 5.490623 5.573122 38 H 4.015435 2.894866 4.927223 5.069343 4.214433 39 H 3.351799 1.084167 6.605050 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410827 41 H 3.842179 2.165465 8.916691 3.400383 1.084119 42 H 3.673914 4.781538 7.097773 4.359097 5.342728 43 H 7.573630 8.328881 2.219607 8.915845 9.582158 44 H 5.761770 4.863839 7.955444 6.322343 5.494446 45 H 9.240519 9.535756 2.743937 10.609802 10.876843 46 H 7.364944 6.628391 2.668011 8.617202 7.984224 47 H 11.247121 11.170522 4.654009 12.613969 12.548030 48 H 9.786592 8.837216 4.627853 11.012345 10.161226 21 22 23 24 25 21 C 0.000000 22 C 6.868453 0.000000 23 C 5.038907 8.845298 0.000000 24 C 7.822966 2.537244 9.798548 0.000000 25 C 2.089115 7.657093 5.589870 7.950185 0.000000 26 C 8.853487 3.024505 11.096584 1.402835 9.053521 27 C 8.006120 3.774767 9.762050 1.402326 7.782085 28 C 9.896774 4.407598 12.201478 2.424256 9.884125 29 C 9.143661 4.956297 10.996077 2.425097 8.729139 30 C 10.032805 5.215390 12.161056 2.801133 9.740344 31 C 11.261631 6.620123 13.431422 4.229508 10.820035 32 H 4.931485 4.210800 4.840136 5.685581 6.023560 33 H 3.201758 3.816628 6.125732 4.655963 3.870449 34 H 2.644480 4.597117 5.108375 6.051348 4.134328 35 H 6.393929 4.864852 5.724123 4.889809 6.514656 36 H 6.129924 5.779644 4.312892 6.390403 6.560407 37 H 6.991903 4.636525 5.929640 5.351352 7.579334 38 H 3.676390 5.657908 5.116632 5.621714 3.139289 39 H 4.674939 7.272094 3.372335 7.416820 4.261111 40 H 5.010658 8.509402 2.162126 9.980688 6.289792 41 H 5.753824 9.428468 2.144577 9.834630 5.507616 42 H 1.081207 6.935665 5.136398 8.211340 3.148889 43 H 7.604467 1.080658 9.816734 2.947156 8.462666 44 H 3.134863 8.476510 6.176549 8.514331 1.081457 45 H 8.991305 2.727271 11.337932 2.164771 9.417623 46 H 7.415244 4.039694 8.860249 2.146301 7.087232 47 H 10.741364 5.067259 13.189906 3.407412 10.788404 48 H 9.482455 5.898447 11.151861 3.408553 8.844683 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789100 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451593 1.428375 32 H 6.805787 6.137789 8.073124 7.516538 8.388710 33 H 5.719087 4.988146 6.826324 6.224672 7.048998 34 H 7.065578 6.527673 8.289586 7.834877 8.634482 35 H 6.234155 4.667598 7.172181 5.855008 7.014130 36 H 7.690417 6.348975 8.747347 7.589194 8.707675 37 H 6.521817 5.527121 7.615121 6.778762 7.731523 38 H 6.934408 5.295598 7.793308 6.371922 7.552324 39 H 8.799663 7.025538 9.687141 8.101339 9.380785 40 H 11.144429 10.244373 12.382243 11.575433 12.584816 41 H 11.211381 9.492104 12.146077 10.571791 11.859509 42 H 9.174019 8.553844 10.297427 9.747213 10.563174 43 H 2.916547 4.321335 4.252444 5.321098 5.296627 44 H 9.616379 8.197366 10.335480 9.023909 10.067139 45 H 1.084911 3.404009 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147038 3.396797 47 H 2.146352 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367537 3.256690 0.000000 34 H 9.997122 2.600973 1.779443 0.000000 35 H 8.255016 3.058773 4.260368 4.740990 0.000000 36 H 9.985870 2.497482 4.714739 4.522951 1.776257 37 H 9.039104 2.474510 4.855650 4.871224 1.774290 38 H 8.721154 4.031732 2.594606 3.460805 3.484215 39 H 10.529890 4.314599 4.524898 4.583837 3.535039 40 H 13.942543 4.492533 6.144225 4.648251 6.438445 41 H 13.004211 5.801162 6.596386 6.118802 5.549822 42 H 11.838100 4.892071 3.585285 2.543794 6.826981 43 H 6.630691 5.143458 4.655524 5.377445 5.921682 44 H 11.050446 6.955092 4.764689 5.186525 7.109851 45 H 4.579665 6.838763 5.894918 7.063928 6.708938 46 H 4.595676 5.569977 4.530284 6.041314 3.793508 47 H 2.674455 8.951060 7.700081 9.117661 8.197111 48 H 2.674571 8.045488 6.734240 8.373398 6.062948 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982314 4.816127 0.000000 39 H 3.159316 4.701288 2.408977 0.000000 40 H 4.934315 6.135765 6.047797 4.950144 0.000000 41 H 4.512631 6.280366 4.763778 2.499238 4.299102 42 H 6.393896 7.165498 4.506846 5.345037 4.649668 43 H 6.815475 5.597766 6.651881 8.332619 9.349358 44 H 7.243805 8.325521 3.662883 4.643112 7.105548 45 H 8.009777 6.750380 7.443803 9.299794 11.177966 46 H 5.506898 4.896096 4.412358 6.015890 9.493060 47 H 9.738044 8.537619 8.813710 10.741151 13.281958 48 H 7.827681 7.179557 6.477172 8.082411 11.921211 41 42 43 44 45 41 H 0.000000 42 H 6.218056 0.000000 43 H 10.473693 7.599188 0.000000 44 H 5.769815 4.166138 9.284341 0.000000 45 H 11.646919 9.189471 2.251002 10.062652 0.000000 46 H 8.477726 8.025246 4.793513 7.478040 4.296687 47 H 13.194815 11.094882 4.700235 11.246294 2.452403 48 H 10.519185 10.173975 6.343585 9.022697 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480054 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758375 0.0624457 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8010382277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1635 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1149. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003487 -0.000002196 2 9 0.000000589 -0.000002421 -0.000000424 3 9 0.000000251 0.000001499 0.000000476 4 8 0.000000031 0.000001427 0.000000996 5 7 0.000000070 -0.000001600 0.000002544 6 7 0.000000112 -0.000000273 -0.000001359 7 7 -0.000000410 0.000000008 0.000003919 8 7 -0.000000029 -0.000001430 0.000005606 9 7 -0.000000515 0.000002559 -0.000000794 10 6 0.000000050 0.000000388 -0.000000117 11 6 0.000000094 -0.000000623 -0.000001739 12 6 0.000000333 -0.000000967 0.000001787 13 6 -0.000000090 0.000000471 0.000000121 14 6 -0.000000020 0.000001057 -0.000003027 15 6 0.000000427 -0.000000979 -0.000001714 16 6 -0.000000313 -0.000000847 -0.000000249 17 6 -0.000000379 0.000001944 0.000000653 18 6 0.000000112 -0.000001300 -0.000001853 19 6 0.000000769 -0.000000464 0.000000282 20 6 -0.000000433 0.000002363 0.000000776 21 6 0.000000361 -0.000001171 0.000004319 22 6 0.000000543 -0.000002714 -0.000002027 23 6 -0.000000971 0.000001115 -0.000000305 24 6 0.000000282 -0.000000474 -0.000001434 25 6 -0.000000322 0.000000497 0.000005828 26 6 0.000000312 -0.000001222 -0.000001801 27 6 -0.000000147 0.000001251 -0.000001370 28 6 0.000000074 -0.000000730 -0.000001253 29 6 -0.000000460 0.000001933 -0.000000513 30 6 -0.000000183 0.000001233 -0.000001512 31 6 -0.000000079 0.000001827 -0.000000409 32 1 0.000000317 -0.000001340 -0.000002061 33 1 0.000000191 -0.000001614 0.000001536 34 1 0.000000274 -0.000002668 0.000000936 35 1 -0.000000282 0.000002176 -0.000002413 36 1 -0.000000187 0.000001688 -0.000002839 37 1 -0.000000021 0.000000765 -0.000004134 38 1 -0.000000649 0.000001616 0.000001798 39 1 -0.000000476 0.000003005 0.000000871 40 1 0.000000157 -0.000001508 -0.000000500 41 1 -0.000000735 0.000003646 0.000000893 42 1 0.000000346 -0.000003168 0.000003680 43 1 0.000000727 -0.000003893 -0.000002315 44 1 -0.000000445 0.000001180 0.000006380 45 1 0.000000719 -0.000002713 -0.000002164 46 1 -0.000000417 0.000001887 -0.000000621 47 1 0.000000372 -0.000001311 -0.000001811 48 1 -0.000000516 0.000003384 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000110 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 3.87D-11 DEPred=-2.17D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00128 0.00246 0.00334 0.00491 Eigenvalues --- 0.00553 0.00995 0.01214 0.01365 0.01511 Eigenvalues --- 0.01799 0.01881 0.01924 0.02070 0.02074 Eigenvalues --- 0.02135 0.02142 0.02159 0.02173 0.02181 Eigenvalues --- 0.02183 0.02206 0.02212 0.02216 0.02237 Eigenvalues --- 0.02245 0.02268 0.02276 0.02288 0.02453 Eigenvalues --- 0.02499 0.02529 0.02898 0.03889 0.04609 Eigenvalues --- 0.04851 0.04950 0.05478 0.05575 0.05591 Eigenvalues --- 0.05685 0.05879 0.06395 0.06469 0.07181 Eigenvalues --- 0.07390 0.08081 0.08626 0.09315 0.12373 Eigenvalues --- 0.13264 0.14863 0.15401 0.15907 0.15991 Eigenvalues --- 0.15991 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16031 0.16083 0.16121 0.16638 0.16866 Eigenvalues --- 0.17784 0.18574 0.19416 0.21877 0.22054 Eigenvalues --- 0.22513 0.22649 0.23177 0.23539 0.24050 Eigenvalues --- 0.24163 0.24473 0.24754 0.24836 0.24981 Eigenvalues --- 0.25066 0.25231 0.25817 0.26010 0.26642 Eigenvalues --- 0.28046 0.28167 0.29295 0.30548 0.31809 Eigenvalues --- 0.31987 0.32703 0.33816 0.34447 0.34462 Eigenvalues --- 0.34513 0.34551 0.34799 0.35066 0.35278 Eigenvalues --- 0.35395 0.35405 0.35422 0.35492 0.35559 Eigenvalues --- 0.35578 0.35644 0.35731 0.35904 0.36049 Eigenvalues --- 0.36312 0.40921 0.41773 0.42371 0.42652 Eigenvalues --- 0.42949 0.43771 0.45372 0.45547 0.46344 Eigenvalues --- 0.46647 0.46741 0.47398 0.47604 0.47761 Eigenvalues --- 0.48810 0.48955 0.49733 0.50190 0.52054 Eigenvalues --- 0.53292 0.54304 0.56366 0.57037 0.61297 Eigenvalues --- 0.64409 0.65541 1.26013 Eigenvalue 1 is 4.51D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50649 -0.50641 -0.47486 -0.47478 -0.06417 D102 D86 D4 D111 D15 1 -0.06409 -0.06352 0.05224 0.04991 0.04381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.85108273D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13155 0.70380 0.16465 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 -0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65097 0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 -0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 -0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 0.00000 1.96953 A17 1.85536 -0.00000 -0.00000 0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 -0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 -0.00000 1.89599 A25 1.94579 0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 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0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 -0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 0.00000 2.21232 A57 1.92221 0.00000 0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 0.00000 -0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 -0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 -0.00000 -0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 -0.00000 -0.00000 -0.00000 2.11017 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.679911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702380 2.567315 2 9 0 -3.564854 -1.123692 1.733687 3 9 0 -6.998860 -1.094728 -1.439071 4 8 0 -0.862915 0.286144 -1.253070 5 7 0 -2.130329 2.033801 0.730951 6 7 0 1.549485 -1.022084 0.232250 7 7 0 -1.827232 2.736100 -0.380864 8 7 0 -3.508340 3.733230 0.739165 9 7 0 8.649980 0.932130 -1.676163 10 6 0 -1.553556 -0.210346 -0.135645 11 6 0 -0.885174 -1.562757 0.261391 12 6 0 -1.430495 0.801079 1.026837 13 6 0 -3.029083 -0.453238 -0.475035 14 6 0 -0.803292 -2.512709 -0.934653 15 6 0 0.478638 -1.383545 0.871188 16 6 0 -3.962356 -0.893985 0.463673 17 6 0 -3.506431 -0.242222 -1.770079 18 6 0 2.650077 -0.968140 1.057082 19 6 0 -5.297373 -1.116864 0.171804 20 6 0 -4.837843 -0.452380 -2.114286 21 6 0 -3.134229 2.638695 1.382325 22 6 0 2.402179 -1.305771 2.364554 23 6 0 -5.712292 -0.886654 -1.131014 24 6 0 3.945760 -0.567257 0.491170 25 6 0 -2.683480 3.743212 -0.332689 26 6 0 5.118684 -0.564305 1.260706 27 6 0 4.019826 -0.175325 -0.853234 28 6 0 6.328868 -0.179654 0.709284 29 6 0 5.225125 0.210965 -1.416365 30 6 0 6.388957 0.211463 -0.636095 31 6 0 7.635387 0.608688 -1.209576 32 1 0 -1.527612 -2.010132 1.026094 33 1 0 -0.372808 1.031089 1.179134 34 1 0 -1.846728 0.399859 1.950838 35 1 0 -0.147289 -2.099173 -1.702068 36 1 0 -1.794226 -2.673859 -1.366774 37 1 0 -0.404499 -3.479768 -0.617676 38 1 0 -1.062263 1.240225 -1.313456 39 1 0 -2.799447 0.089426 -2.522144 40 1 0 -5.985150 -1.457722 0.936404 41 1 0 -5.196023 -0.285528 -3.123831 42 1 0 -3.547733 2.257661 2.305816 43 1 0 3.084943 -1.341279 3.201449 44 1 0 -2.703809 4.507552 -1.097489 45 1 0 5.093514 -0.868961 2.301659 46 1 0 3.113808 -0.177724 -1.448604 47 1 0 7.230024 -0.181768 1.313034 48 1 0 5.271535 0.513448 -2.457157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744905 4.675427 0.000000 4 O 4.599213 4.267180 6.292156 0.000000 5 N 5.062669 3.610139 6.180556 2.932061 0.000000 6 N 2.560014 5.331145 8.710499 3.120466 4.809175 7 N 5.919182 4.731664 6.522329 2.773613 1.349528 8 N 7.143245 4.958020 6.343313 4.780134 2.187931 9 N 9.346075 12.847399 15.781335 9.544185 11.100583 10 C 3.852396 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088870 6.363000 2.390088 3.834856 12 C 3.660224 2.959707 6.378203 2.405261 1.448075 13 C 5.010160 2.369601 4.135215 2.417501 2.906462 14 C 3.915963 4.083581 6.375749 2.817538 5.020559 15 C 1.747120 4.142615 7.831583 3.016636 4.301701 16 C 5.223991 1.350447 3.589023 3.734494 3.464057 17 C 6.250340 3.613416 3.610179 2.744932 3.650903 18 C 2.535390 6.253588 9.967386 4.387612 5.654228 19 C 6.531339 2.332626 2.343174 4.864475 4.502166 20 C 7.396605 4.108291 2.353407 4.133662 4.648343 21 C 5.944785 3.803216 6.069110 4.199841 1.340895 22 C 1.710662 6.003052 10.143551 5.126620 5.862169 23 C 7.490733 3.588062 1.339197 4.990673 4.982613 24 C 3.975978 7.633007 11.126039 5.185944 6.613762 25 C 7.060942 5.360362 6.576644 4.014084 2.087915 26 C 4.699281 8.714383 12.425981 6.543841 7.718743 27 C 4.971958 8.069630 11.072486 4.920770 6.724157 28 C 6.073621 9.991314 13.530747 7.469240 8.744020 29 C 6.289088 9.432278 12.293541 6.090693 7.876319 30 C 6.761400 10.318763 13.475331 7.278453 8.818615 31 C 8.185796 11.709370 14.734839 8.504532 10.058122 32 H 2.767669 2.331699 6.070383 3.302922 4.099240 33 H 3.265086 3.890986 7.434962 2.590514 2.072482 34 H 3.397821 2.306582 6.345843 3.353482 2.058718 35 H 4.380771 4.943251 6.929798 2.530506 5.189750 36 H 4.785039 3.892428 5.439402 3.105139 5.164831 37 H 3.825880 4.589972 7.060362 3.846552 5.932683 38 H 5.196683 4.597406 6.380515 0.976553 2.439289 39 H 6.458752 4.491057 4.495591 2.323662 3.848498 40 H 6.934629 2.570033 2.608112 5.837136 5.205054 41 H 8.352130 5.192178 2.596814 4.754197 5.443998 42 H 5.850243 3.429457 6.096964 4.874505 2.130574 43 H 2.445816 6.813331 11.103076 6.170642 6.685326 44 H 7.995404 6.361436 7.067509 4.607969 3.129140 45 H 4.430203 8.680716 12.659761 7.032027 7.942107 46 H 4.902783 7.458308 10.154164 4.008458 6.094447 47 H 6.772693 10.844057 14.521320 8.502911 9.636586 48 H 7.112997 9.915905 12.417138 6.255634 8.201408 6 7 8 9 10 6 N 0.000000 7 N 5.089408 0.000000 8 N 6.960716 2.252745 0.000000 9 N 7.607760 10.709999 12.708451 0.000000 10 C 3.228487 2.969272 4.487569 10.382225 0.000000 11 C 2.494142 4.447486 5.929313 10.044787 1.559931 12 C 3.582677 2.425558 3.605234 10.437402 1.545798 13 C 4.667668 3.409573 4.385257 11.822117 1.533415 14 C 3.019799 5.376349 7.009330 10.088661 2.549938 15 C 1.298310 4.884275 6.488052 8.866914 2.553414 16 C 5.518185 4.295289 4.657590 12.922253 2.574657 17 C 5.493614 3.690533 4.701121 12.213364 2.546785 18 C 1.376430 5.986266 7.754357 6.861523 4.434792 19 C 6.847781 5.214657 5.200572 14.217665 3.864255 20 C 6.828525 4.715393 5.237279 13.565772 3.841893 21 C 6.054845 2.196944 1.323488 12.293669 3.594412 22 C 2.313933 6.462350 7.935217 7.769853 4.806120 23 C 7.389874 5.364771 5.449616 14.487236 4.329346 24 C 2.452762 6.708207 8.609257 5.392141 5.546418 25 C 6.398843 1.322783 1.352540 11.753911 4.116573 26 C 3.742521 7.863408 9.652273 4.830587 6.825971 27 C 2.828048 6.548863 8.630517 4.831355 5.619497 28 C 4.876449 8.729950 10.586890 3.509128 7.927639 29 C 4.212917 7.562031 9.660542 3.509588 6.911459 30 C 5.069137 8.599111 10.594843 2.591009 7.969435 31 C 6.463473 9.734157 11.736397 1.162633 9.287671 32 H 3.327905 4.959437 6.082090 10.933548 2.142321 33 H 2.967713 2.730569 4.162536 9.464312 2.159623 34 H 4.063217 3.300793 3.916691 11.118423 2.193561 35 H 2.789399 5.286554 7.160532 9.304913 2.828239 36 H 4.057788 5.499160 6.958733 11.053520 2.764506 37 H 3.252789 6.381007 7.968826 10.127626 3.498829 38 H 3.785297 1.921600 4.051127 9.723895 1.932036 39 H 5.266436 3.540503 4.941252 11.511525 2.708779 40 H 7.579996 6.050753 5.754952 15.057354 4.726971 41 H 7.570183 5.291772 5.824211 13.974628 4.711950 42 H 6.406094 3.226031 2.152499 12.899511 4.003565 43 H 3.357925 7.320345 8.676686 7.741391 5.825022 44 H 7.101802 2.102375 2.149452 11.917509 4.950434 45 H 4.106829 8.251614 9.879952 5.631647 7.110399 46 H 2.446491 5.834751 7.995921 5.650907 4.848630 47 H 5.843180 9.665254 11.444169 3.491753 8.902290 48 H 4.841944 7.722931 9.882797 3.492726 7.245354 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905443 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815137 4.486443 17 C 3.569548 3.636033 1.396256 3.627673 4.915251 18 C 3.672151 4.447709 5.904690 4.275331 2.218617 19 C 4.435577 4.400265 2.450294 4.834190 5.824308 20 C 4.743455 4.800816 2.441057 4.681249 6.168070 21 C 4.895604 2.530991 3.608447 6.110533 5.430699 22 C 3.911013 4.573586 6.187785 4.755681 2.436432 23 C 5.069219 5.083164 2.796028 5.175026 6.525591 24 C 4.937787 5.573455 7.042371 5.326466 3.582132 25 C 5.633838 3.474828 4.213062 6.560031 6.142633 26 C 6.167807 6.694081 8.331341 6.609514 4.727886 27 C 5.217890 5.847566 7.064516 5.360266 4.119883 28 C 7.359075 7.827541 9.436562 7.682016 5.975011 29 C 6.580023 7.114404 8.334219 6.632665 5.504952 30 C 7.540976 8.016036 9.442841 7.696668 6.304587 31 C 8.915093 9.339635 10.742354 9.001667 7.714767 32 H 1.094368 2.812888 2.632816 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148724 2.578808 34 H 2.762368 1.089956 2.830299 4.230587 3.123060 35 H 2.165038 4.183898 3.538284 1.090999 2.743274 36 H 2.170679 4.235194 2.692811 1.093000 3.440828 37 H 2.163039 4.699227 4.008575 1.093030 2.718601 38 H 3.219970 2.409443 2.727480 3.780882 3.745826 39 H 3.760613 3.869851 2.130228 3.643606 4.942690 40 H 5.145525 5.084805 3.426292 5.609412 6.464543 41 H 5.628007 5.708587 3.426351 5.389705 7.026208 42 H 5.085714 2.870560 3.918048 6.386629 5.614998 43 H 4.945182 5.450487 7.189330 5.796374 3.496388 44 H 6.480944 4.457806 5.010258 7.274788 6.979161 45 H 6.355215 6.853970 8.594151 6.924445 4.858819 46 H 4.564456 5.266551 6.225661 4.589114 3.712082 47 H 8.298767 8.720808 10.417301 8.661383 6.871733 48 H 7.043166 7.558978 8.588570 6.955513 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742932 4.286709 6.824459 4.499864 4.968232 22 C 6.655090 7.289582 1.372928 8.007930 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914910 7.794488 1.469611 9.264964 9.162602 25 C 4.875788 4.315904 7.250871 5.541415 5.041662 26 C 9.121910 9.147787 2.509695 10.487386 10.513588 27 C 8.121942 7.582191 2.480740 9.420583 8.951274 28 C 10.318909 10.143189 3.778383 11.676332 11.521387 29 C 9.442736 8.750461 3.760200 10.724196 10.108928 30 C 10.468104 9.970480 4.270543 11.789295 11.343138 31 C 11.813782 11.188313 5.698899 13.120291 12.550930 32 H 2.736801 3.854843 4.305785 3.967221 4.821432 33 H 4.135535 4.487625 3.626244 5.466238 5.743155 34 H 2.891638 4.124574 4.784504 4.168016 5.118428 35 H 4.549468 3.838845 4.088691 5.567737 4.988301 36 H 3.349519 3.001193 5.341945 4.130799 3.841529 37 H 4.529232 4.629441 4.294591 5.490611 5.573101 38 H 4.015418 2.894843 4.927250 5.069322 4.214409 39 H 3.351799 1.084167 6.605044 3.866798 2.148246 40 H 2.152433 3.866075 8.649936 1.083436 3.410826 41 H 3.842179 2.165465 8.916685 3.400383 1.084119 42 H 3.674000 4.781637 7.097745 4.359205 5.342847 43 H 7.573633 8.328880 2.219607 8.915847 9.582156 44 H 5.761751 4.863840 7.955468 6.322321 5.494443 45 H 9.240541 9.535770 2.743938 10.609820 10.876854 46 H 7.364912 6.628354 2.668008 8.617173 7.984192 47 H 11.247135 11.170529 4.654010 12.613980 12.548034 48 H 9.786565 8.837183 4.627853 11.012319 10.161195 21 22 23 24 25 21 C 0.000000 22 C 6.868435 0.000000 23 C 5.038985 8.845298 0.000000 24 C 7.822949 2.537245 9.798544 0.000000 25 C 2.089115 7.657106 5.589874 7.950201 0.000000 26 C 8.853507 3.024509 11.096589 1.402835 9.053583 27 C 8.006056 3.774765 9.762032 1.402326 7.782044 28 C 9.896782 4.407601 12.201479 2.424256 9.884180 29 C 9.143595 4.956295 10.996058 2.425097 8.729098 30 C 10.032774 5.215390 12.161046 2.801133 9.740350 31 C 11.261595 6.620123 13.431410 4.229508 10.820037 32 H 4.931502 4.210802 4.840131 5.685581 6.023561 33 H 3.201739 3.816633 6.125734 4.655967 3.870455 34 H 2.644476 4.597124 5.108377 6.051352 4.134326 35 H 6.393957 4.864842 5.724122 4.889796 6.514670 36 H 6.129958 5.779644 4.312879 6.390396 6.560404 37 H 6.991925 4.636528 5.929623 5.351356 7.579341 38 H 3.676411 5.657933 5.116608 5.621739 3.139298 39 H 4.675011 7.272090 3.372335 7.416812 4.261140 40 H 5.010712 8.509406 2.162125 9.980688 6.289780 41 H 5.753913 9.428464 2.144576 9.834622 5.507639 42 H 1.081207 6.935629 5.136521 8.211305 3.148889 43 H 7.604440 1.080658 9.816734 2.947156 8.462676 44 H 3.134862 8.476531 6.176533 8.514357 1.081457 45 H 8.991362 2.727278 11.337946 2.164771 9.417726 46 H 7.415143 4.039688 8.860220 2.146300 7.087140 47 H 10.741395 5.067265 13.189913 3.407412 10.788486 48 H 9.482360 5.898445 11.151834 3.408553 8.844602 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805785 6.137789 8.073122 7.516537 8.388708 33 H 5.719128 4.988104 6.826355 6.224634 7.048994 34 H 7.065612 6.527642 8.289612 7.834848 8.634479 35 H 6.234125 4.667607 7.172153 5.855014 7.014118 36 H 7.690396 6.348984 8.747327 7.589200 8.707667 37 H 6.521793 5.527158 7.615103 6.778796 7.731530 38 H 6.934461 5.295584 7.793353 6.371908 7.552341 39 H 8.799665 7.025513 9.687139 8.101312 9.380770 40 H 11.144438 10.244359 12.382249 11.575418 12.584811 41 H 11.211381 9.492082 12.146073 10.571767 11.859494 42 H 9.174014 8.553769 10.297411 9.747134 10.563124 43 H 2.916552 4.321332 4.252448 5.321095 5.296628 44 H 9.616456 8.197332 10.335550 9.023876 10.067158 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392540 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788615 0.000000 33 H 8.367529 3.256689 0.000000 34 H 9.997117 2.600970 1.779444 0.000000 35 H 8.255005 3.058773 4.260367 4.740989 0.000000 36 H 9.985862 2.497485 4.714734 4.522947 1.776257 37 H 9.039114 2.474508 4.855652 4.871221 1.774290 38 H 8.721167 4.031732 2.594627 3.460811 3.484218 39 H 10.529873 4.314591 4.524905 4.583841 3.535029 40 H 13.942536 4.492532 6.144224 4.648249 6.438448 41 H 13.004195 5.801153 6.596393 6.118807 5.549814 42 H 11.838043 4.892099 3.585253 2.543787 6.827017 43 H 6.630691 5.143461 4.655527 5.377450 5.921673 44 H 11.050461 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838761 5.894992 7.063990 6.708894 46 H 4.595678 5.569975 4.530202 6.041252 3.793542 47 H 2.674453 8.951058 7.700130 9.117704 8.197075 48 H 2.674571 8.045488 6.734179 8.373350 6.062969 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982294 4.816128 0.000000 39 H 3.159287 4.701268 2.408957 0.000000 40 H 4.934315 6.135756 6.047777 4.950144 0.000000 41 H 4.512605 6.280342 4.763754 2.499239 4.299101 42 H 6.393950 7.165530 4.506869 5.345126 4.649771 43 H 6.815476 5.597772 6.651906 8.332615 9.349362 44 H 7.243792 8.325523 3.662887 4.643127 7.105520 45 H 8.009745 6.750331 7.443877 9.299807 11.177986 46 H 5.506921 4.896163 4.412303 6.015849 9.493034 47 H 9.738017 8.537586 8.813770 10.741156 13.281971 48 H 7.827697 7.179611 6.477132 8.082373 11.921188 41 42 43 44 45 41 H 0.000000 42 H 6.218179 0.000000 43 H 10.473690 7.599139 0.000000 44 H 5.769819 4.166138 9.284360 0.000000 45 H 11.646927 9.189502 2.251015 10.062770 0.000000 46 H 8.477694 8.025142 4.793505 7.477952 4.296686 47 H 13.194817 11.094885 4.700243 11.246394 2.452405 48 H 10.519153 10.173872 6.343581 9.022620 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758357 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004031746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3392 484. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 -0.000003229 -0.000002168 2 9 0.000000422 -0.000002383 -0.000000563 3 9 -0.000000255 0.000001444 0.000000292 4 8 -0.000000345 0.000001494 0.000000638 5 7 0.000000148 -0.000001063 0.000003067 6 7 0.000000182 -0.000000206 -0.000001632 7 7 -0.000000252 0.000000456 0.000003985 8 7 -0.000000130 -0.000001037 0.000005567 9 7 -0.000000269 0.000002568 -0.000000700 10 6 0.000000024 0.000000083 0.000000153 11 6 0.000000122 -0.000000412 -0.000001689 12 6 0.000000175 -0.000001396 0.000001528 13 6 -0.000000038 0.000000410 0.000000373 14 6 -0.000000071 0.000001131 -0.000002840 15 6 0.000000143 -0.000001124 -0.000001698 16 6 0.000000072 -0.000000845 -0.000000064 17 6 -0.000000458 0.000002047 0.000000483 18 6 0.000000335 -0.000001235 -0.000001551 19 6 0.000000138 -0.000000499 -0.000000143 20 6 -0.000000501 0.000002401 0.000000623 21 6 0.000000125 -0.000001997 0.000004261 22 6 0.000000529 -0.000002904 -0.000002146 23 6 -0.000000161 0.000001125 0.000000291 24 6 0.000000081 -0.000000460 -0.000001477 25 6 -0.000000123 0.000000196 0.000005377 26 6 0.000000310 -0.000001353 -0.000001682 27 6 -0.000000119 0.000001241 -0.000001044 28 6 0.000000251 -0.000000536 -0.000001639 29 6 -0.000000196 0.000002025 -0.000000797 30 6 -0.000000033 0.000001151 -0.000001133 31 6 -0.000000737 0.000001738 -0.000000620 32 1 0.000000312 -0.000001388 -0.000002099 33 1 0.000000198 -0.000001520 0.000001493 34 1 0.000000428 -0.000002584 0.000001027 35 1 -0.000000266 0.000002111 -0.000002527 36 1 -0.000000172 0.000001601 -0.000002869 37 1 0.000000039 0.000000738 -0.000004189 38 1 -0.000000327 0.000001594 0.000001927 39 1 -0.000000564 0.000003028 0.000000812 40 1 0.000000276 -0.000001505 -0.000000403 41 1 -0.000000658 0.000003668 0.000000913 42 1 0.000000396 -0.000003155 0.000003766 43 1 0.000000728 -0.000003919 -0.000002287 44 1 -0.000000474 0.000001215 0.000006420 45 1 0.000000588 -0.000002651 -0.000002130 46 1 -0.000000321 0.000001941 -0.000000813 47 1 0.000000259 -0.000001315 -0.000001707 48 1 -0.000000598 0.000003311 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006420 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000046 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= -5.23D-11 DEPred=-8.68D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00112 0.00254 0.00346 0.00468 Eigenvalues --- 0.00557 0.00992 0.01165 0.01374 0.01519 Eigenvalues --- 0.01801 0.01882 0.01906 0.02071 0.02074 Eigenvalues --- 0.02135 0.02142 0.02173 0.02177 0.02181 Eigenvalues --- 0.02185 0.02208 0.02213 0.02216 0.02239 Eigenvalues --- 0.02248 0.02270 0.02277 0.02289 0.02447 Eigenvalues --- 0.02500 0.02534 0.02923 0.03897 0.04858 Eigenvalues --- 0.04896 0.05019 0.05428 0.05580 0.05614 Eigenvalues --- 0.05698 0.05900 0.06383 0.06483 0.07325 Eigenvalues --- 0.07433 0.08099 0.08891 0.09262 0.12435 Eigenvalues --- 0.13973 0.15578 0.15804 0.15990 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16014 0.16021 Eigenvalues --- 0.16039 0.16086 0.16423 0.16721 0.17202 Eigenvalues --- 0.18136 0.18528 0.20811 0.21990 0.22296 Eigenvalues --- 0.22626 0.23056 0.23381 0.23998 0.24138 Eigenvalues --- 0.24284 0.24539 0.24819 0.24877 0.24980 Eigenvalues --- 0.25094 0.25677 0.25856 0.26013 0.26784 Eigenvalues --- 0.28035 0.28754 0.29467 0.30971 0.31532 Eigenvalues --- 0.32112 0.33133 0.34232 0.34460 0.34486 Eigenvalues --- 0.34550 0.34684 0.34838 0.35097 0.35355 Eigenvalues --- 0.35402 0.35414 0.35447 0.35502 0.35556 Eigenvalues --- 0.35589 0.35661 0.35863 0.35924 0.36310 Eigenvalues --- 0.37248 0.41023 0.41773 0.42472 0.42784 Eigenvalues --- 0.43238 0.44627 0.45528 0.45585 0.46608 Eigenvalues --- 0.46779 0.46931 0.47550 0.47600 0.47844 Eigenvalues --- 0.48806 0.49017 0.49463 0.51202 0.52770 Eigenvalues --- 0.53394 0.55121 0.56761 0.58038 0.61412 Eigenvalues --- 0.64910 0.67222 1.26912 Eigenvalue 1 is 6.66D-06 Eigenvector: D91 D92 D89 D90 D104 1 -0.50508 -0.50495 -0.47428 -0.47415 -0.06648 D102 D86 D4 D111 D13 1 -0.06636 -0.06486 0.05467 0.05046 -0.03585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.44915877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28668 0.71332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23269 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53071 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53393 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84337 R21 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 -0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.134865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750518 -1.702401 2.567302 2 9 0 -3.564851 -1.123693 1.733671 3 9 0 -6.998849 -1.094743 -1.439094 4 8 0 -0.862907 0.286168 -1.253065 5 7 0 -2.130342 2.033799 0.730971 6 7 0 1.549486 -1.022084 0.232246 7 7 0 -1.827304 2.736080 -0.380870 8 7 0 -3.508303 3.733269 0.739271 9 7 0 8.649977 0.932114 -1.676174 10 6 0 -1.553555 -0.210336 -0.135651 11 6 0 -0.885175 -1.562751 0.261373 12 6 0 -1.430501 0.801077 1.026843 13 6 0 -3.029080 -0.453231 -0.475048 14 6 0 -0.803288 -2.512687 -0.934684 15 6 0 0.478636 -1.383549 0.871177 16 6 0 -3.962353 -0.893983 0.463658 17 6 0 -3.506424 -0.242223 -1.770094 18 6 0 2.650074 -0.968147 1.057082 19 6 0 -5.297367 -1.116868 0.171785 20 6 0 -4.837833 -0.452387 -2.114306 21 6 0 -3.134175 2.638731 1.382415 22 6 0 2.402171 -1.305787 2.364551 23 6 0 -5.712285 -0.886662 -1.131036 24 6 0 3.945759 -0.567264 0.491173 25 6 0 -2.683519 3.743218 -0.332640 26 6 0 5.118665 -0.564206 1.260737 27 6 0 4.019844 -0.175439 -0.853262 28 6 0 6.328849 -0.179560 0.709312 29 6 0 5.225143 0.210846 -1.416395 30 6 0 6.388958 0.211448 -0.636098 31 6 0 7.635388 0.608672 -1.209579 32 1 0 -1.527616 -2.010134 1.026068 33 1 0 -0.372813 1.031087 1.179142 34 1 0 -1.846736 0.399844 1.950837 35 1 0 -0.147266 -2.099148 -1.702081 36 1 0 -1.794218 -2.673814 -1.366823 37 1 0 -0.404516 -3.479757 -0.617714 38 1 0 -1.062306 1.240238 -1.313470 39 1 0 -2.799437 0.089425 -2.522156 40 1 0 -5.985147 -1.457730 0.936380 41 1 0 -5.196012 -0.285540 -3.123852 42 1 0 -3.547626 2.257716 2.305938 43 1 0 3.084933 -1.341310 3.201446 44 1 0 -2.703881 4.507551 -1.097447 45 1 0 5.093483 -0.868769 2.301716 46 1 0 3.113839 -0.177920 -1.448650 47 1 0 7.229991 -0.181590 1.313082 48 1 0 5.271568 0.513246 -2.457211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433086 0.000000 3 F 8.744893 4.675427 0.000000 4 O 4.599213 4.267178 6.292162 0.000000 5 N 5.062673 3.610121 6.180559 2.932065 0.000000 6 N 2.560013 5.331139 8.710493 3.120467 4.809187 7 N 5.919206 4.731617 6.522264 2.773599 1.349527 8 N 7.143232 4.958034 6.343412 4.780170 2.187931 9 N 9.346080 12.847389 15.781322 9.544173 11.100601 10 C 3.852398 2.893769 5.668542 1.404324 2.473834 11 C 2.830601 3.088868 6.362990 2.390088 3.834858 12 C 3.660227 2.959696 6.378204 2.405260 1.448075 13 C 5.010157 2.369601 4.135213 2.417504 2.906463 14 C 3.915965 4.083584 6.375733 2.817537 5.020559 15 C 1.747119 4.142609 7.831574 3.016637 4.301708 16 C 5.223984 1.350447 3.589022 3.734496 3.464047 17 C 6.250335 3.613416 3.610178 2.744940 3.650918 18 C 2.535391 6.253580 9.967379 4.387610 5.654238 19 C 6.531329 2.332627 2.343173 4.864478 4.502159 20 C 7.396597 4.108291 2.353406 4.133671 4.648357 21 C 5.944765 3.803248 6.069221 4.199877 1.340896 22 C 1.710663 6.003042 10.143541 5.126617 5.862174 23 C 7.490724 3.588064 1.339196 4.990680 4.982617 24 C 3.975980 7.633000 11.126034 5.185942 6.613777 25 C 7.060952 5.360337 6.576639 4.014100 2.087915 26 C 4.699289 8.714365 12.425969 6.543817 7.718704 27 C 4.971958 8.069635 11.072485 4.920791 6.724234 28 C 6.073628 9.991296 13.530733 7.469216 8.743989 29 C 6.289089 9.432281 12.293538 6.090707 7.876389 30 C 6.761405 10.318756 13.475322 7.278446 8.818634 31 C 8.185801 11.709362 14.734829 8.504524 10.058142 32 H 2.767670 2.331696 6.070367 3.302921 4.099238 33 H 3.265091 3.890975 7.434962 2.590508 2.072486 34 H 3.397822 2.306566 6.345841 3.353480 2.058716 35 H 4.380760 4.943258 6.929804 2.530513 5.189758 36 H 4.785046 3.892439 5.439382 3.105121 5.164817 37 H 3.825888 4.589964 7.060325 3.846555 5.932683 38 H 5.196715 4.597387 6.380475 0.976554 2.439299 39 H 6.458746 4.491056 4.495592 2.323671 3.848521 40 H 6.934620 2.570036 2.608108 5.837139 5.205044 41 H 8.352122 5.192179 2.596814 4.754207 5.444017 42 H 5.850203 3.429535 6.097146 4.874548 2.130575 43 H 2.445817 6.813322 11.103066 6.170641 6.685335 44 H 7.995422 6.361400 7.067473 4.607979 3.129139 45 H 4.430217 8.680692 12.659748 7.031994 7.942027 46 H 4.902775 7.458322 10.154168 4.008509 6.094579 47 H 6.772703 10.844034 14.521302 8.502877 9.636527 48 H 7.112997 9.915915 12.417139 6.255663 8.201516 6 7 8 9 10 6 N 0.000000 7 N 5.089442 0.000000 8 N 6.960724 2.252745 0.000000 9 N 7.607755 10.710066 12.708447 0.000000 10 C 3.228490 2.969249 4.487599 10.382219 0.000000 11 C 2.494141 4.447475 5.929335 10.044777 1.559932 12 C 3.582683 2.425561 3.605234 10.437409 1.545798 13 C 4.667668 3.409522 4.385316 11.822109 1.533415 14 C 3.019796 5.376326 7.009365 10.088641 2.549936 15 C 1.298310 4.884294 6.488059 8.866911 2.553416 16 C 5.518182 4.295233 4.657637 12.922244 2.574656 17 C 5.493612 3.690485 4.701218 12.213352 2.546786 18 C 1.376429 5.986311 7.754348 6.861524 4.434793 19 C 6.847776 5.214593 5.200636 14.217654 3.864252 20 C 6.828521 4.715338 5.237391 13.565759 3.841893 21 C 6.054844 2.196944 1.323487 12.293646 3.594449 22 C 2.313932 6.462390 7.935194 7.769861 4.806120 23 C 7.389870 5.364708 5.449711 14.487225 4.329346 24 C 2.452760 6.708264 8.609250 5.392141 5.546419 25 C 6.398869 1.322783 1.352539 11.753957 4.116578 26 C 3.742524 7.863412 9.652191 4.830588 6.825954 27 C 2.828040 6.548988 8.630595 4.831355 5.619516 28 C 4.876449 8.729965 10.586817 3.509130 7.927623 29 C 4.212908 7.562151 9.660613 3.509586 6.911472 30 C 5.069134 8.599178 10.594840 2.591008 7.969433 31 C 6.463469 9.734226 11.736395 1.162633 9.287668 32 H 3.327905 4.959419 6.082108 10.933542 2.142320 33 H 2.967719 2.730602 4.162520 9.464321 2.159621 34 H 4.063219 3.300793 3.916684 11.118430 2.193560 35 H 2.789382 5.286545 7.160577 9.304875 2.828244 36 H 4.057781 5.499105 6.958766 11.053489 2.764494 37 H 3.252800 6.380992 7.968854 10.127625 3.498827 38 H 3.785340 1.921590 4.051154 9.723936 1.932032 39 H 5.266433 3.540471 4.941356 11.511511 2.708779 40 H 7.579992 6.050691 5.755005 15.057346 4.726971 41 H 7.570180 5.291723 5.824338 13.974615 4.711952 42 H 6.406077 3.226031 2.152498 12.899455 4.003618 43 H 3.357924 7.320395 8.676660 7.741405 5.825023 44 H 7.101836 2.102374 2.149452 11.917582 4.950430 45 H 4.106839 8.251576 9.879813 5.631646 7.110373 46 H 2.446473 5.834933 7.996072 5.650908 4.848668 47 H 5.843183 9.665241 11.444053 3.491755 8.902266 48 H 4.841933 7.723093 9.882924 3.492723 7.245379 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523823 2.526741 0.000000 14 C 1.529587 3.901540 3.067047 0.000000 15 C 1.504644 2.905447 3.870644 2.485843 0.000000 16 C 3.155503 3.098497 1.395145 3.815135 4.486439 17 C 3.569538 3.636040 1.396255 3.627653 4.915246 18 C 3.672151 4.447714 5.904689 4.275330 2.218617 19 C 4.435570 4.400261 2.450293 4.834184 5.824301 20 C 4.743445 4.800823 2.441056 4.681228 6.168064 21 C 4.895630 2.530990 3.608523 6.110572 5.430700 22 C 3.911014 4.573588 6.187783 4.755683 2.436431 23 C 5.069210 5.083166 2.796028 5.175013 6.525584 24 C 4.937786 5.573461 7.042370 5.326462 3.582132 25 C 5.633845 3.474830 4.213060 6.560036 6.142649 26 C 6.167813 6.694048 8.331327 6.609537 4.727891 27 C 5.217878 5.847618 7.064527 5.360220 4.119875 28 C 7.359076 7.827514 9.436548 7.682030 5.975013 29 C 6.580010 7.114449 8.334227 6.632621 5.504945 30 C 7.540971 8.016044 9.442837 7.696653 6.304586 31 C 8.915086 9.339643 10.742348 9.001650 7.714764 32 H 1.094368 2.812888 2.632810 2.149828 2.107522 33 H 2.798716 1.093070 3.463423 4.148723 2.578813 34 H 2.762367 1.089956 2.830299 4.230585 3.123061 35 H 2.165036 4.183900 3.538292 1.090998 2.743263 36 H 2.170678 4.235185 2.692794 1.093000 3.440828 37 H 2.163039 4.699229 4.008560 1.093029 2.718610 38 H 3.219977 2.409459 2.727451 3.780875 3.745857 39 H 3.760601 3.869862 2.130227 3.643579 4.942684 40 H 5.145521 5.084801 3.426293 5.609410 6.464538 41 H 5.627995 5.708597 3.426351 5.389681 7.026202 42 H 5.085751 2.870557 3.918163 6.386687 5.614992 43 H 4.945182 5.450492 7.189329 5.796375 3.496387 44 H 6.480946 4.457808 5.010239 7.274785 6.979180 45 H 6.355231 6.853907 8.594133 6.924497 4.858832 46 H 4.564433 5.266642 6.225685 4.589029 3.712066 47 H 8.298772 8.720762 10.417281 8.661411 6.871738 48 H 7.043149 7.559048 8.588586 6.955447 6.135813 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639416 6.813396 0.000000 19 C 1.384605 2.782692 7.997980 0.000000 20 C 2.758146 1.391151 8.148157 2.424647 0.000000 21 C 3.743002 4.286815 6.824437 4.499950 4.968352 22 C 6.655084 7.289578 1.372928 8.007921 8.556056 23 C 2.367565 2.385271 8.644278 1.386540 1.385669 24 C 7.914907 7.794487 1.469612 9.264959 9.162599 25 C 4.875771 4.315923 7.250896 5.541398 5.041677 26 C 9.121896 9.147774 2.509698 10.487373 10.513576 27 C 8.121949 7.582200 2.480739 9.420586 8.951278 28 C 10.318895 10.143174 3.778386 11.676317 11.521373 29 C 9.442740 8.750465 3.760199 10.724196 10.108930 30 C 10.468098 9.970474 4.270545 11.789287 11.343131 31 C 11.813776 11.188305 5.698900 13.120282 12.550921 32 H 2.736794 3.854830 4.305786 3.967209 4.821416 33 H 4.135530 4.487631 3.626249 5.466234 5.743161 34 H 2.891631 4.124578 4.784506 4.168009 5.118432 35 H 4.549477 3.838846 4.088674 5.567746 4.988304 36 H 3.349518 3.001152 5.341942 4.130793 3.841492 37 H 4.529216 4.629411 4.294607 5.490587 5.573065 38 H 4.015390 2.894807 4.927296 5.069287 4.214371 39 H 3.351799 1.084167 6.605041 3.866797 2.148247 40 H 2.152434 3.866074 8.649931 1.083436 3.410825 41 H 3.842180 2.165466 8.916682 3.400383 1.084119 42 H 3.674126 4.781781 7.097698 4.359360 5.343018 43 H 7.573627 8.328877 2.219607 8.915839 9.582151 44 H 5.761716 4.863834 7.955507 6.322279 5.494428 45 H 9.240523 9.535754 2.743946 10.609803 10.876841 46 H 7.364928 6.628374 2.668001 8.617182 7.984205 47 H 11.247115 11.170509 4.654014 12.613961 12.548016 48 H 9.786576 8.837195 4.627851 11.012324 10.161202 21 22 23 24 25 21 C 0.000000 22 C 6.868401 0.000000 23 C 5.039096 8.845291 0.000000 24 C 7.822927 2.537248 9.798540 0.000000 25 C 2.089114 7.657122 5.589871 7.950236 0.000000 26 C 8.853416 3.024515 11.096577 1.402835 9.053553 27 C 8.006110 3.774767 9.762035 1.402326 7.782159 28 C 9.896699 4.407608 12.201466 2.424255 9.884160 29 C 9.143640 4.956299 10.996058 2.425097 8.729210 30 C 10.032754 5.215397 12.161039 2.801134 9.740396 31 C 11.261574 6.620130 13.431402 4.229508 10.820085 32 H 4.931527 4.210804 4.840117 5.685581 6.023559 33 H 3.201712 3.816635 6.125736 4.655974 3.870465 34 H 2.644469 4.597123 5.108376 6.051357 4.134322 35 H 6.394000 4.864827 5.724129 4.889774 6.514691 36 H 6.130002 5.779648 4.312859 6.390387 6.560388 37 H 6.991956 4.636544 5.929591 5.351368 7.579346 38 H 3.676441 5.657975 5.116570 5.621790 3.139310 39 H 4.675113 7.272086 3.372335 7.416810 4.261176 40 H 5.010787 8.509398 2.162124 9.980684 6.289756 41 H 5.754040 9.428459 2.144575 9.834620 5.507666 42 H 1.081207 6.935565 5.136697 8.211255 3.148887 43 H 7.604401 1.080658 9.816728 2.947160 8.462696 44 H 3.134861 8.476561 6.176501 8.514410 1.081457 45 H 8.991219 2.727287 11.337933 2.164773 9.417644 46 H 7.415263 4.039685 8.860229 2.146298 7.087324 47 H 10.741274 5.067273 13.189896 3.407412 10.788429 48 H 9.482454 5.898449 11.151839 3.408554 8.844768 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384401 2.788038 0.000000 29 C 2.789100 1.385309 2.426770 0.000000 30 C 2.411072 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716712 2.451631 2.451595 1.428375 32 H 6.805794 6.137777 8.073127 7.516524 8.388705 33 H 5.719087 4.988167 6.826323 6.224687 7.049004 34 H 7.065581 6.527686 8.289589 7.834886 8.634487 35 H 6.234129 4.667543 7.172147 5.854953 7.014086 36 H 7.690414 6.348932 8.747334 7.589147 8.707644 37 H 6.521851 5.527111 7.615149 6.778754 7.731534 38 H 6.934477 5.295676 7.793372 6.371990 7.552389 39 H 8.799651 7.025522 9.687122 8.101317 9.380762 40 H 11.144427 10.244362 12.382237 11.575419 12.584805 41 H 11.211371 9.492086 12.146061 10.571768 11.859487 42 H 9.173891 8.553794 10.297295 9.747149 10.563071 43 H 2.916558 4.321339 4.252457 5.321104 5.296639 44 H 9.616443 8.197470 10.335550 9.024014 10.067227 45 H 1.084911 3.404011 2.129998 3.873920 3.387607 46 H 3.392539 1.084131 3.872091 2.147041 3.396800 47 H 2.146353 3.872742 1.084712 3.409321 2.158963 48 H 3.873941 2.147965 3.409499 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788611 0.000000 33 H 8.367539 3.256689 0.000000 34 H 9.997125 2.600967 1.779446 0.000000 35 H 8.254971 3.058772 4.260363 4.740988 0.000000 36 H 9.985835 2.497494 4.714724 4.522942 1.776257 37 H 9.039115 2.474503 4.855658 4.871217 1.774291 38 H 8.721213 4.031732 2.594660 3.460822 3.484224 39 H 10.529864 4.314577 4.524913 4.583848 3.535023 40 H 13.942530 4.492525 6.144220 4.648242 6.438459 41 H 13.004187 5.801137 6.596402 6.118813 5.549814 42 H 11.837990 4.892141 3.585208 2.543779 6.827073 43 H 6.630703 5.143462 4.655533 5.377453 5.921656 44 H 11.050534 6.955080 4.764718 5.186520 7.109876 45 H 4.579663 6.838782 5.894915 7.063932 6.708925 46 H 4.595681 5.569950 4.530313 6.041326 3.793435 47 H 2.674450 8.951069 7.700076 9.117663 8.197083 48 H 2.674571 8.045470 6.734261 8.373410 6.062886 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982254 4.816131 0.000000 39 H 3.159233 4.701235 2.408924 0.000000 40 H 4.934318 6.135735 6.047745 4.950143 0.000000 41 H 4.512561 6.280301 4.763717 2.499242 4.299099 42 H 6.394028 7.165576 4.506904 5.345256 4.649918 43 H 6.815480 5.597784 6.651951 8.332613 9.349355 44 H 7.243760 8.325522 3.662891 4.643141 7.105473 45 H 8.009793 6.750431 7.443871 9.299788 11.177972 46 H 5.506833 4.896060 4.412441 6.015872 9.493042 47 H 9.738040 8.537656 8.813772 10.741133 13.281955 48 H 7.827620 7.179537 6.477239 8.082386 11.921193 41 42 43 44 45 41 H 0.000000 42 H 6.218356 0.000000 43 H 10.473686 7.599063 0.000000 44 H 5.769814 4.166137 9.284397 0.000000 45 H 11.646916 9.189324 2.251018 10.062704 0.000000 46 H 8.477706 8.025233 4.793507 7.478158 4.296686 47 H 13.194800 11.094729 4.700253 11.246356 2.452403 48 H 10.519159 10.173934 6.343592 9.022816 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480061 4.305035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0624457 0.0596503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7991817248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2714 1525. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001203 -0.000002689 -0.000001944 2 9 -0.000000039 -0.000002342 -0.000000645 3 9 -0.000001299 0.000001319 -0.000000104 4 8 -0.000001224 0.000001463 0.000000154 5 7 -0.000000089 -0.000000150 0.000004065 6 7 -0.000000024 -0.000000159 -0.000002089 7 7 -0.000000299 0.000001055 0.000004287 8 7 -0.000000179 -0.000000095 0.000005809 9 7 -0.000000014 0.000002555 -0.000000523 10 6 -0.000000148 -0.000000388 0.000000576 11 6 0.000000198 -0.000000069 -0.000001340 12 6 0.000000153 -0.000002282 0.000001166 13 6 0.000000099 0.000000308 0.000000777 14 6 -0.000000135 0.000001346 -0.000002410 15 6 -0.000000244 -0.000001359 -0.000002076 16 6 0.000000956 -0.000000672 -0.000000182 17 6 -0.000000381 0.000002219 0.000000484 18 6 0.000000900 -0.000000974 -0.000001262 19 6 -0.000001138 -0.000000618 -0.000000811 20 6 -0.000000403 0.000002567 0.000000180 21 6 0.000000035 -0.000003568 0.000004031 22 6 0.000000421 -0.000003383 -0.000002355 23 6 0.000001270 0.000001072 0.000001596 24 6 -0.000000356 -0.000000416 -0.000001548 25 6 0.000000145 -0.000000130 0.000004218 26 6 0.000000140 -0.000001724 -0.000001405 27 6 -0.000000139 0.000001204 -0.000000218 28 6 0.000000750 -0.000000358 -0.000001880 29 6 -0.000000302 0.000002303 -0.000001792 30 6 -0.000000285 0.000000797 -0.000000093 31 6 -0.000000799 0.000001914 -0.000001375 32 1 0.000000425 -0.000001422 -0.000002306 33 1 0.000000198 -0.000001311 0.000001547 34 1 0.000000760 -0.000002400 0.000001068 35 1 -0.000000222 0.000001924 -0.000002821 36 1 -0.000000062 0.000001418 -0.000002915 37 1 0.000000166 0.000000683 -0.000004317 38 1 0.000000266 0.000001471 0.000002146 39 1 -0.000000840 0.000003048 0.000000664 40 1 0.000000478 -0.000001492 -0.000000223 41 1 -0.000000538 0.000003691 0.000000895 42 1 0.000000591 -0.000003167 0.000003770 43 1 0.000000829 -0.000003966 -0.000002087 44 1 -0.000000533 0.000001325 0.000006443 45 1 0.000000343 -0.000002583 -0.000002127 46 1 -0.000000067 0.000002136 -0.000001162 47 1 0.000000124 -0.000001380 -0.000001547 48 1 -0.000000690 0.000003280 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006443 RMS 0.000001796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001102 RMS 0.000000265 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 34 DE= 1.30D-10 DEPred=-2.13D-11 R=-6.09D+00 Trust test=-6.09D+00 RLast= 3.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00167 0.00270 0.00323 0.00450 Eigenvalues --- 0.00559 0.00990 0.01197 0.01366 0.01514 Eigenvalues --- 0.01800 0.01882 0.01923 0.02072 0.02079 Eigenvalues --- 0.02134 0.02141 0.02156 0.02173 0.02180 Eigenvalues --- 0.02183 0.02205 0.02213 0.02216 0.02237 Eigenvalues --- 0.02246 0.02268 0.02277 0.02289 0.02455 Eigenvalues --- 0.02497 0.02527 0.02889 0.03878 0.04689 Eigenvalues --- 0.04854 0.04952 0.05453 0.05577 0.05587 Eigenvalues --- 0.05688 0.05862 0.06372 0.06472 0.07190 Eigenvalues --- 0.07295 0.08090 0.08758 0.09312 0.12258 Eigenvalues --- 0.12705 0.15024 0.15484 0.15921 0.15991 Eigenvalues --- 0.15996 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16029 0.16092 0.16166 0.16658 0.16917 Eigenvalues --- 0.17861 0.18640 0.19484 0.21515 0.22037 Eigenvalues --- 0.22441 0.22647 0.23248 0.23632 0.23988 Eigenvalues --- 0.24166 0.24480 0.24730 0.24861 0.24984 Eigenvalues --- 0.25074 0.25277 0.25875 0.26117 0.26647 Eigenvalues --- 0.27964 0.28139 0.29242 0.30363 0.31167 Eigenvalues --- 0.31949 0.32670 0.33598 0.34447 0.34480 Eigenvalues --- 0.34532 0.34606 0.34796 0.35137 0.35301 Eigenvalues --- 0.35385 0.35405 0.35418 0.35490 0.35549 Eigenvalues --- 0.35578 0.35657 0.35696 0.35900 0.36059 Eigenvalues --- 0.36266 0.40921 0.41801 0.42275 0.42583 Eigenvalues --- 0.43009 0.43432 0.45302 0.45566 0.46489 Eigenvalues --- 0.46579 0.46746 0.47399 0.47598 0.47798 Eigenvalues --- 0.48808 0.48910 0.49128 0.50186 0.52058 Eigenvalues --- 0.53288 0.54300 0.56268 0.57022 0.61296 Eigenvalues --- 0.64274 0.64747 1.26170 Eigenvalue 1 is 9.97D-06 Eigenvector: D91 D92 D89 D90 D104 1 -0.50000 -0.49988 -0.46978 -0.46966 -0.06688 D102 D86 D65 D63 D67 1 -0.06677 -0.06472 -0.06464 -0.06237 -0.06117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.21558558D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75646 0.24354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23269 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53071 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 0.00000 -0.00000 0.00000 -0.00000 2.73646 R9 2.53393 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60107 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84337 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00001 0.00001 1.86944 A3 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90847 0.00000 0.00000 0.00000 0.00001 1.90848 A14 1.92484 -0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 -0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 0.00000 1.87297 A21 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00001 1.89334 A23 1.87761 -0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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-0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 0.00000 0.00000 0.00000 0.00000 2.21232 A57 1.92221 0.00000 -0.00000 0.00000 0.00000 1.92221 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 0.00000 -0.00000 0.00000 0.00000 2.25430 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10174 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A82 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00675 -0.00000 -0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 0.00000 0.00000 0.00000 0.00001 -0.00410 D4 3.13643 0.00000 -0.00000 0.00000 -0.00000 3.13642 D5 -2.80981 0.00000 0.00002 0.00005 0.00007 -2.80974 D6 -0.72980 0.00000 0.00002 0.00005 0.00006 -0.72973 D7 1.39168 0.00000 0.00001 0.00005 0.00006 1.39174 D8 3.10491 -0.00000 -0.00001 -0.00002 -0.00003 3.10488 D9 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D10 -0.98541 -0.00000 -0.00001 -0.00004 -0.00006 -0.98547 D11 1.10067 0.00000 -0.00001 -0.00004 -0.00006 1.10061 D12 -3.12286 -0.00000 -0.00002 -0.00005 -0.00006 -3.12292 D13 2.11057 -0.00000 -0.00003 -0.00007 -0.00010 2.11047 D14 -2.08654 -0.00000 -0.00003 -0.00007 -0.00010 -2.08664 D15 -0.02688 -0.00000 -0.00003 -0.00008 -0.00010 -0.02698 D16 -0.00541 -0.00000 -0.00000 -0.00001 -0.00001 -0.00542 D17 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D18 -3.10518 -0.00000 0.00001 0.00002 0.00003 -3.10515 D19 0.04381 0.00000 0.00001 0.00003 0.00004 0.04385 D20 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D21 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D22 0.00415 0.00000 -0.00000 0.00000 0.00000 0.00415 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D25 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 0.00000 0.00001 0.00001 0.00789 D27 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00001 -0.00821 D29 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92268 0.00000 0.00000 0.00001 0.00001 -0.92267 D31 1.24537 0.00000 0.00000 0.00001 0.00001 1.24537 D32 -2.98938 0.00000 0.00000 0.00001 0.00001 -2.98937 D33 -2.99324 0.00000 0.00000 0.00000 0.00000 -2.99323 D34 -0.82519 0.00000 0.00000 0.00001 0.00001 -0.82519 D35 1.22325 0.00000 0.00000 0.00001 0.00001 1.22325 D36 1.17386 0.00000 -0.00000 0.00000 0.00000 1.17386 D37 -2.94128 -0.00000 -0.00000 0.00000 0.00000 -2.94128 D38 -0.89284 -0.00000 0.00000 0.00000 0.00000 -0.89283 D39 1.16711 -0.00000 -0.00000 -0.00001 -0.00001 1.16710 D40 -0.91740 0.00000 -0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 0.00000 -0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06478 -0.00000 -0.00000 -0.00001 -0.00001 -3.06479 D43 1.13390 -0.00000 -0.00000 -0.00000 -0.00000 1.13390 D44 -0.96708 -0.00000 -0.00000 -0.00000 -0.00000 -0.96708 D45 -0.95852 0.00000 -0.00000 -0.00000 -0.00000 -0.95853 D46 -3.04303 0.00000 0.00000 0.00000 0.00000 -3.04303 D47 1.13918 0.00000 0.00000 0.00000 0.00000 1.13918 D48 -3.09457 -0.00000 -0.00000 -0.00001 -0.00001 -3.09458 D49 0.05134 -0.00000 -0.00000 -0.00001 -0.00001 0.05133 D50 1.12799 -0.00000 -0.00000 -0.00001 -0.00001 1.12798 D51 -2.00928 -0.00000 -0.00000 -0.00001 -0.00002 -2.00929 D52 -0.98490 0.00000 -0.00000 -0.00001 -0.00001 -0.98491 D53 2.16102 0.00000 -0.00000 -0.00001 -0.00002 2.16100 D54 1.12661 -0.00000 -0.00000 -0.00002 -0.00002 1.12659 D55 -0.97589 -0.00000 -0.00001 -0.00002 -0.00002 -0.97591 D56 -3.06479 -0.00000 -0.00000 -0.00002 -0.00002 -3.06481 D57 -1.06908 0.00000 -0.00000 -0.00002 -0.00002 -1.06910 D58 3.11161 -0.00000 -0.00000 -0.00002 -0.00002 3.11159 D59 1.02271 -0.00000 -0.00000 -0.00002 -0.00002 1.02269 D60 -3.11736 0.00000 -0.00000 -0.00002 -0.00002 -3.11738 D61 1.06334 -0.00000 -0.00000 -0.00002 -0.00002 1.06331 D62 -1.02557 0.00000 -0.00000 -0.00002 -0.00002 -1.02559 D63 1.92296 -0.00000 0.00000 0.00001 0.00001 1.92297 D64 -1.24651 -0.00000 0.00000 0.00001 0.00001 -1.24650 D65 -2.18050 0.00000 0.00000 0.00001 0.00001 -2.18049 D66 0.93321 0.00000 0.00000 0.00001 0.00001 0.93323 D67 -0.11507 -0.00000 0.00000 0.00001 0.00001 -0.11506 D68 2.99864 0.00000 0.00000 0.00001 0.00001 2.99865 D69 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D71 3.13604 0.00000 0.00000 0.00001 0.00001 3.13605 D72 -0.00469 0.00000 0.00000 0.00000 0.00000 -0.00469 D73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D74 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13862 -0.00000 -0.00000 -0.00000 -0.00001 -3.13863 D78 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 -0.00000 -0.00001 0.00098 D86 -3.13942 -0.00000 0.00000 -0.00000 0.00000 -3.13942 D87 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D89 -3.07865 0.00000 0.00002 -0.00000 0.00002 -3.07863 D90 0.06339 0.00000 0.00002 -0.00000 0.00002 0.06341 D91 0.06493 0.00000 0.00002 -0.00000 0.00002 0.06495 D92 -3.07621 0.00000 0.00002 -0.00000 0.00002 -3.07619 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D96 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D97 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D101 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D102 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D103 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D104 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D105 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D106 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D107 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D108 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D109 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13556 0.00000 -0.00000 0.00000 -0.00000 3.13556 D112 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D113 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D120 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.490893D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702414 2.567298 2 9 0 -3.564851 -1.123698 1.733684 3 9 0 -6.998868 -1.094714 -1.439060 4 8 0 -0.862920 0.286147 -1.253076 5 7 0 -2.130322 2.033797 0.730958 6 7 0 1.549484 -1.022083 0.232243 7 7 0 -1.827229 2.736100 -0.380855 8 7 0 -3.508325 3.733233 0.739190 9 7 0 8.649981 0.932137 -1.676153 10 6 0 -1.553557 -0.210347 -0.135651 11 6 0 -0.885176 -1.562761 0.261377 12 6 0 -1.430489 0.801072 1.026836 13 6 0 -3.029086 -0.453235 -0.475035 14 6 0 -0.803294 -2.512705 -0.934673 15 6 0 0.478637 -1.383555 0.871175 16 6 0 -3.962356 -0.893984 0.463673 17 6 0 -3.506439 -0.242213 -1.770078 18 6 0 2.650075 -0.968148 1.057076 19 6 0 -5.297375 -1.116860 0.171808 20 6 0 -4.837852 -0.452366 -2.114280 21 6 0 -3.134214 2.638693 1.382342 22 6 0 2.402176 -1.305799 2.364543 23 6 0 -5.712298 -0.886644 -1.131007 24 6 0 3.945758 -0.567257 0.491170 25 6 0 -2.683471 3.743216 -0.332669 26 6 0 5.118667 -0.564229 1.260729 27 6 0 4.019840 -0.175396 -0.853254 28 6 0 6.328852 -0.179577 0.709309 29 6 0 5.225139 0.210895 -1.416383 30 6 0 6.388957 0.211467 -0.636090 31 6 0 7.635388 0.608694 -1.209568 32 1 0 -1.527614 -2.010140 1.026076 33 1 0 -0.372801 1.031079 1.179130 34 1 0 -1.846720 0.399849 1.950836 35 1 0 -0.147292 -2.099166 -1.702087 36 1 0 -1.794228 -2.673855 -1.366794 37 1 0 -0.404500 -3.479766 -0.617701 38 1 0 -1.062265 1.240229 -1.313457 39 1 0 -2.799457 0.089438 -2.522143 40 1 0 -5.985150 -1.457721 0.936409 41 1 0 -5.196035 -0.285509 -3.123824 42 1 0 -3.547713 2.257655 2.305834 43 1 0 3.084940 -1.341325 3.201438 44 1 0 -2.703802 4.507561 -1.097465 45 1 0 5.093486 -0.868820 2.301700 46 1 0 3.113834 -0.177852 -1.448642 47 1 0 7.229995 -0.181630 1.313078 48 1 0 5.271561 0.513322 -2.457191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433091 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599222 4.267181 6.292155 0.000000 5 N 5.062677 3.610140 6.180558 2.932061 0.000000 6 N 2.560014 5.331142 8.710501 3.120469 4.809167 7 N 5.919192 4.731665 6.522330 2.773613 1.349528 8 N 7.143251 4.958024 6.343322 4.780135 2.187931 9 N 9.346076 12.847395 15.781343 9.544191 11.100575 10 C 3.852401 2.893774 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363001 2.390088 3.834856 12 C 3.660230 2.959708 6.378204 2.405261 1.448075 13 C 5.010160 2.369601 4.135215 2.417500 2.906463 14 C 3.915958 4.083586 6.375754 2.817536 5.020560 15 C 1.747120 4.142613 7.831583 3.016641 4.301700 16 C 5.223988 1.350447 3.589023 3.734494 3.464058 17 C 6.250341 3.613416 3.610179 2.744931 3.650904 18 C 2.535391 6.253583 9.967387 4.387618 5.654221 19 C 6.531335 2.332626 2.343174 4.864475 4.502168 20 C 7.396604 4.108291 2.353407 4.133661 4.648345 21 C 5.944790 3.803219 6.069117 4.199842 1.340895 22 C 1.710662 6.003045 10.143548 5.126628 5.862170 23 C 7.490730 3.588061 1.339197 4.990672 4.982615 24 C 3.975978 7.633002 11.126043 5.185950 6.613753 25 C 7.060951 5.360364 6.576649 4.014085 2.087915 26 C 4.699282 8.714366 12.425978 6.543832 7.718694 27 C 4.971959 8.069638 11.072499 4.920795 6.724192 28 C 6.073622 9.991299 13.530745 7.469233 8.743976 29 C 6.289089 9.432285 12.293554 6.090714 7.876348 30 C 6.761402 10.318759 13.475337 7.278459 8.818606 31 C 8.185797 11.709366 14.734846 8.504538 10.058113 32 H 2.767666 2.331700 6.070381 3.302921 4.099241 33 H 3.265097 3.890987 7.434963 2.590515 2.072482 34 H 3.397825 2.306583 6.345844 3.353482 2.058718 35 H 4.380769 4.943255 6.929805 2.530504 5.189750 36 H 4.785034 3.892436 5.439410 3.105137 5.164834 37 H 3.825871 4.589977 7.060368 3.846551 5.932683 38 H 5.196692 4.597407 6.380516 0.976553 2.439289 39 H 6.458755 4.491058 4.495591 2.323661 3.848499 40 H 6.934622 2.570032 2.608113 5.837136 5.205056 41 H 8.352129 5.192178 2.596815 4.754195 5.443999 42 H 5.850245 3.429461 6.096973 4.874505 2.130574 43 H 2.445815 6.813323 11.103072 6.170653 6.685333 44 H 7.995414 6.361438 7.067515 4.607970 3.129140 45 H 4.430206 8.680691 12.659752 7.032009 7.942028 46 H 4.902784 7.458328 10.154185 4.008506 6.094524 47 H 6.772694 10.844036 14.521313 8.502896 9.636520 48 H 7.112998 9.915919 12.417157 6.255666 8.201464 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607760 10.709995 12.708439 0.000000 10 C 3.228486 2.969272 4.487571 10.382226 0.000000 11 C 2.494142 4.447486 5.929314 10.044787 1.559931 12 C 3.582668 2.425558 3.605234 10.437395 1.545798 13 C 4.667668 3.409573 4.385262 11.822121 1.533415 14 C 3.019803 5.376348 7.009334 10.088664 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553415 16 C 5.518184 4.295290 4.657596 12.922253 2.574658 17 C 5.493618 3.690533 4.701127 12.213372 2.546785 18 C 1.376430 5.986263 7.754349 6.861523 4.434792 19 C 6.847781 5.214658 5.200580 14.217668 3.864255 20 C 6.828528 4.715393 5.237287 13.565782 3.841892 21 C 6.054836 2.196944 1.323488 12.293656 3.594414 22 C 2.313933 6.462355 7.935215 7.769855 4.806122 23 C 7.389876 5.364771 5.449624 14.487243 4.329346 24 C 2.452762 6.708202 8.609244 5.392141 5.546418 25 C 6.398836 1.322783 1.352540 11.753904 4.116575 26 C 3.742524 7.863361 9.652211 4.830587 6.825957 27 C 2.828046 6.548907 8.630558 4.831356 5.619514 28 C 4.876450 8.729907 10.586832 3.509128 7.927627 29 C 4.212915 7.562068 9.660578 3.509588 6.911472 30 C 5.069137 8.599106 10.594830 2.591009 7.969435 31 C 6.463473 9.734153 11.736385 1.162633 9.287671 32 H 3.327906 4.959438 6.082093 10.933548 2.142320 33 H 2.967701 2.730570 4.162534 9.464302 2.159624 34 H 4.063207 3.300793 3.916691 11.118413 2.193561 35 H 2.789406 5.286553 7.160535 9.304917 2.828240 36 H 4.057792 5.499162 6.958741 11.053523 2.764508 37 H 3.252793 6.381007 7.968830 10.127627 3.498829 38 H 3.785297 1.921600 4.051128 9.723898 1.932036 39 H 5.266441 3.540503 4.941258 11.511536 2.708779 40 H 7.579995 6.050754 5.754959 15.057355 4.726972 41 H 7.570188 5.291772 5.824219 13.974640 4.711950 42 H 6.406082 3.226031 2.152499 12.899495 4.003567 43 H 3.357925 7.320357 8.676690 7.741396 5.825026 44 H 7.101797 2.102375 2.149452 11.917504 4.950435 45 H 4.106835 8.251536 9.879852 5.631645 7.110376 46 H 2.446485 5.834843 7.996011 5.650908 4.848664 47 H 5.843182 9.665188 11.444082 3.491753 8.902271 48 H 4.841940 7.723000 9.882868 3.492727 7.245377 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098503 1.395145 3.815142 4.486442 17 C 3.569548 3.636033 1.396256 3.627676 4.915252 18 C 3.672152 4.447702 5.904690 4.275333 2.218618 19 C 4.435578 4.400266 2.450294 4.834196 5.824307 20 C 4.743455 4.800816 2.441057 4.681253 6.168071 21 C 4.895605 2.530991 3.608451 6.110536 5.430696 22 C 3.911013 4.573586 6.187785 4.755679 2.436431 23 C 5.069219 5.083165 2.796028 5.175032 6.525591 24 C 4.937788 5.573445 7.042372 5.326470 3.582133 25 C 5.633839 3.474828 4.213065 6.560033 6.142633 26 C 6.167811 6.694042 8.331331 6.609536 4.727888 27 C 5.217889 5.847591 7.064531 5.360248 4.119881 28 C 7.359078 7.827507 9.436554 7.682035 5.975013 29 C 6.580022 7.114424 8.334233 6.632650 5.504950 30 C 7.540977 8.016028 9.442844 7.696670 6.304588 31 C 8.915094 9.339627 10.742357 9.001669 7.714767 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762368 1.089956 2.830299 4.230588 3.123056 35 H 2.165039 4.183897 3.538288 1.090999 2.743276 36 H 2.170679 4.235196 2.692817 1.093000 3.440827 37 H 2.163039 4.699227 4.008578 1.093030 2.718600 38 H 3.219970 2.409443 2.727481 3.780880 3.745829 39 H 3.760614 3.869851 2.130229 3.643608 4.942693 40 H 5.145526 5.084806 3.426292 5.609418 6.464541 41 H 5.628007 5.708587 3.426351 5.389709 7.026209 42 H 5.085714 2.870559 3.918052 6.386632 5.614994 43 H 4.945180 5.450491 7.189330 5.796370 3.496387 44 H 6.480945 4.457807 5.010261 7.274790 6.979162 45 H 6.355223 6.853909 8.594134 6.924484 4.858826 46 H 4.564451 5.266608 6.225690 4.589073 3.712079 47 H 8.298771 8.720759 10.417287 8.661410 6.871735 48 H 7.043163 7.559016 8.588592 6.955485 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813402 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148164 2.424647 0.000000 21 C 3.742937 4.286714 6.824449 4.499871 4.968238 22 C 6.655086 7.289584 1.372928 8.007925 8.556063 23 C 2.367564 2.385271 8.644284 1.386539 1.385670 24 C 7.914909 7.794494 1.469611 9.264964 9.162607 25 C 4.875791 4.315908 7.250866 5.541420 5.041667 26 C 9.121898 9.147783 2.509696 10.487377 10.513585 27 C 8.121953 7.582210 2.480740 9.420595 8.951291 28 C 10.318899 10.143186 3.778384 11.676324 11.521386 29 C 9.442746 8.750478 3.760200 10.724206 10.108945 30 C 10.468104 9.970487 4.270544 11.789296 11.343146 31 C 11.813782 11.188320 5.698899 13.120293 12.550938 32 H 2.736800 3.854840 4.305786 3.967218 4.821429 33 H 4.135536 4.487626 3.626236 5.466239 5.743156 34 H 2.891639 4.124573 4.784494 4.168017 5.118428 35 H 4.549472 3.838850 4.088697 5.567743 4.988307 36 H 3.349527 3.001198 5.341948 4.130807 3.841535 37 H 4.529237 4.629444 4.294593 5.490617 5.573106 38 H 4.015418 2.894844 4.927253 5.069323 4.214410 39 H 3.351799 1.084167 6.605051 3.866798 2.148245 40 H 2.152433 3.866075 8.649933 1.083436 3.410826 41 H 3.842179 2.165465 8.916690 3.400383 1.084119 42 H 3.674006 4.781642 7.097731 4.359213 5.342854 43 H 7.573629 8.328883 2.219607 8.915842 9.582157 44 H 5.761754 4.863844 7.955465 6.322325 5.494448 45 H 9.240522 9.535760 2.743941 10.609804 10.876846 46 H 7.364935 6.628385 2.668007 8.617194 7.984218 47 H 11.247118 11.170521 4.654011 12.613967 12.548028 48 H 9.786582 8.837208 4.627852 11.012336 10.161219 21 22 23 24 25 21 C 0.000000 22 C 6.868432 0.000000 23 C 5.038992 8.845296 0.000000 24 C 7.822935 2.537246 9.798547 0.000000 25 C 2.089115 7.657109 5.589879 7.950193 0.000000 26 C 8.853448 3.024509 11.096584 1.402835 9.053527 27 C 8.006090 3.774767 9.762046 1.402326 7.782089 28 C 9.896728 4.407602 12.201476 2.424256 9.884128 29 C 9.143624 4.956298 10.996071 2.425098 8.729138 30 C 10.032761 5.215392 12.161051 2.801134 9.740342 31 C 11.261581 6.620125 13.431416 4.229508 10.820029 32 H 4.931505 4.210800 4.840128 5.685581 6.023562 33 H 3.201737 3.816635 6.125735 4.655955 3.870454 34 H 2.644475 4.597119 5.108377 6.051340 4.134326 35 H 6.393959 4.864843 5.724128 4.889803 6.514671 36 H 6.129965 5.779642 4.312887 6.390401 6.560409 37 H 6.991928 4.636522 5.929629 5.351359 7.579342 38 H 3.676412 5.657941 5.116609 5.621741 3.139299 39 H 4.675015 7.272096 3.372335 7.416821 4.261143 40 H 5.010718 8.509399 2.162125 9.980685 6.289784 41 H 5.753919 9.428466 2.144576 9.834630 5.507644 42 H 1.081207 6.935621 5.136528 8.211288 3.148889 43 H 7.604442 1.080658 9.816731 2.947158 8.462685 44 H 3.134863 8.476536 6.176538 8.514351 1.081457 45 H 8.991269 2.727278 11.337935 2.164772 9.417634 46 H 7.415221 4.039690 8.860243 2.146300 7.087237 47 H 10.741315 5.067265 13.189904 3.407412 10.788407 48 H 9.482419 5.898448 11.151854 3.408554 8.844679 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805789 6.137786 8.073125 7.516534 8.388708 33 H 5.719081 4.988132 6.826314 6.224655 7.048983 34 H 7.065572 6.527661 8.289578 7.834862 8.634469 35 H 6.234150 4.667590 7.172174 5.855000 7.014123 36 H 7.690417 6.348969 8.747345 7.589187 8.707670 37 H 6.521827 5.527126 7.615131 6.778769 7.731532 38 H 6.934437 5.295618 7.793333 6.371937 7.552343 39 H 8.799664 7.025535 9.687140 8.101334 9.380780 40 H 11.144427 10.244367 12.382239 11.575426 12.584810 41 H 11.211381 9.492100 12.146075 10.571786 11.859504 42 H 9.173954 8.553797 10.297356 9.747157 10.563107 43 H 2.916552 4.321337 4.252450 5.321101 5.296632 44 H 9.616400 8.197382 10.335498 9.023921 10.067152 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367519 3.256691 0.000000 34 H 9.997106 2.600972 1.779444 0.000000 35 H 8.255009 3.058773 4.260364 4.740989 0.000000 36 H 9.985865 2.497485 4.714734 4.522950 1.776257 37 H 9.039115 2.474508 4.855650 4.871221 1.774290 38 H 8.721169 4.031732 2.594627 3.460811 3.484217 39 H 10.529884 4.314589 4.524906 4.583842 3.535033 40 H 13.942536 4.492531 6.144225 4.648250 6.438455 41 H 13.004206 5.801150 6.596393 6.118807 5.549820 42 H 11.838027 4.892102 3.585251 2.543786 6.827019 43 H 6.630696 5.143458 4.655535 5.377449 5.921672 44 H 11.050455 6.955090 4.764701 5.186524 7.109863 45 H 4.579664 6.838771 5.894919 7.063928 6.708935 46 H 4.595678 5.569968 4.530267 6.041298 3.793497 47 H 2.674453 8.951063 7.700072 9.117654 8.197105 48 H 2.674571 8.045483 6.734220 8.373381 6.062940 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982294 4.816127 0.000000 39 H 3.159289 4.701270 2.408958 0.000000 40 H 4.934324 6.135762 6.047778 4.950143 0.000000 41 H 4.512609 6.280346 4.763754 2.499238 4.299101 42 H 6.393958 7.165533 4.506870 5.345130 4.649778 43 H 6.815472 5.597762 6.651917 8.332622 9.349354 44 H 7.243797 8.325524 3.662889 4.643131 7.105524 45 H 8.009782 6.750391 7.443837 9.299800 11.177969 46 H 5.506887 4.896097 4.412373 6.015884 9.493052 47 H 9.738044 8.537630 8.813736 10.741151 13.281955 48 H 7.827671 7.179564 6.477181 8.082403 11.921202 41 42 43 44 45 41 H 0.000000 42 H 6.218185 0.000000 43 H 10.473692 7.599135 0.000000 44 H 5.769824 4.166138 9.284372 0.000000 45 H 11.646922 9.189406 2.251010 10.062678 0.000000 46 H 8.477721 8.025210 4.793510 7.478055 4.296687 47 H 13.194814 11.094804 4.700243 11.246313 2.452402 48 H 10.519178 10.173923 6.343588 9.022705 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7999877039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000003225 -0.000002329 2 9 0.000000494 -0.000002395 -0.000000496 3 9 -0.000000202 0.000001443 0.000000330 4 8 -0.000000204 0.000001521 0.000000658 5 7 0.000000046 -0.000001039 0.000003197 6 7 0.000000237 -0.000000222 -0.000001516 7 7 -0.000000119 0.000000231 0.000003834 8 7 0.000000028 -0.000001234 0.000005683 9 7 -0.000000536 0.000002491 -0.000000622 10 6 -0.000000002 0.000000085 0.000000226 11 6 0.000000127 -0.000000414 -0.000001713 12 6 0.000000129 -0.000001310 0.000001376 13 6 -0.000000151 0.000000457 -0.000000037 14 6 -0.000000094 0.000001056 -0.000002993 15 6 0.000000307 -0.000001136 -0.000001506 16 6 0.000000054 -0.000000850 -0.000000056 17 6 -0.000000328 0.000002019 0.000000658 18 6 0.000000056 -0.000001288 -0.000001827 19 6 0.000000220 -0.000000499 -0.000000001 20 6 -0.000000481 0.000002372 0.000000684 21 6 0.000000169 -0.000001783 0.000004033 22 6 0.000000750 -0.000002843 -0.000001975 23 6 -0.000000310 0.000001157 0.000000054 24 6 0.000000268 -0.000000420 -0.000001462 25 6 -0.000000361 0.000000209 0.000005649 26 6 0.000000354 -0.000001358 -0.000001770 27 6 -0.000000253 0.000001279 -0.000001076 28 6 0.000000054 -0.000000656 -0.000001398 29 6 -0.000000397 0.000001986 -0.000000714 30 6 -0.000000184 0.000001101 -0.000001092 31 6 -0.000000049 0.000001951 -0.000000873 32 1 0.000000330 -0.000001404 -0.000002052 33 1 0.000000228 -0.000001549 0.000001482 34 1 0.000000401 -0.000002590 0.000001043 35 1 -0.000000282 0.000002142 -0.000002462 36 1 -0.000000173 0.000001643 -0.000002846 37 1 0.000000016 0.000000743 -0.000004173 38 1 -0.000000378 0.000001597 0.000001917 39 1 -0.000000543 0.000003004 0.000000905 40 1 0.000000258 -0.000001513 -0.000000403 41 1 -0.000000702 0.000003654 0.000000905 42 1 0.000000393 -0.000003049 0.000003757 43 1 0.000000818 -0.000003909 -0.000002289 44 1 -0.000000461 0.000001221 0.000006396 45 1 0.000000491 -0.000002670 -0.000002118 46 1 -0.000000297 0.000001955 -0.000000797 47 1 0.000000340 -0.000001305 -0.000001740 48 1 -0.000000560 0.000003345 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000046 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -1.47D-10 DEPred=-1.49D-10 R= 9.88D-01 Trust test= 9.88D-01 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00048 0.00190 0.00339 0.00488 Eigenvalues --- 0.00556 0.00995 0.01247 0.01374 0.01513 Eigenvalues --- 0.01802 0.01884 0.01927 0.02072 0.02076 Eigenvalues --- 0.02135 0.02142 0.02163 0.02175 0.02182 Eigenvalues --- 0.02183 0.02205 0.02213 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02290 0.02461 Eigenvalues --- 0.02499 0.02531 0.02915 0.03889 0.04764 Eigenvalues --- 0.04888 0.04963 0.05471 0.05597 0.05622 Eigenvalues --- 0.05692 0.05888 0.06378 0.06505 0.07281 Eigenvalues --- 0.07414 0.08079 0.08831 0.09348 0.12471 Eigenvalues --- 0.14202 0.15208 0.15707 0.15872 0.15991 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16017 Eigenvalues --- 0.16036 0.16082 0.16161 0.16687 0.16919 Eigenvalues --- 0.17837 0.18698 0.19929 0.21953 0.22076 Eigenvalues --- 0.22639 0.22773 0.23294 0.23764 0.24091 Eigenvalues --- 0.24201 0.24511 0.24744 0.24884 0.24984 Eigenvalues --- 0.25078 0.25193 0.25845 0.26064 0.26803 Eigenvalues --- 0.28031 0.28354 0.29308 0.30586 0.31230 Eigenvalues --- 0.32032 0.33063 0.33905 0.34456 0.34485 Eigenvalues --- 0.34542 0.34623 0.34815 0.35161 0.35308 Eigenvalues --- 0.35404 0.35408 0.35433 0.35490 0.35552 Eigenvalues --- 0.35574 0.35648 0.35784 0.35911 0.36061 Eigenvalues --- 0.36546 0.41184 0.41867 0.42486 0.42793 Eigenvalues --- 0.42965 0.44057 0.45364 0.45627 0.46560 Eigenvalues --- 0.46584 0.46763 0.47579 0.47646 0.47842 Eigenvalues --- 0.48868 0.48898 0.49295 0.50811 0.52346 Eigenvalues --- 0.53330 0.54460 0.56377 0.57058 0.61350 Eigenvalues --- 0.64340 0.65662 1.26660 Eigenvalue 1 is 1.18D-05 Eigenvector: D91 D92 D89 D90 D15 1 -0.49611 -0.49471 -0.46527 -0.46387 0.08097 D14 D13 D86 D104 D65 1 0.07979 0.07642 -0.06308 -0.05985 0.05865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.41883180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98176 0.15096 -0.13272 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 -0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 -0.00000 0.00000 -0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.595686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750520 -1.702423 2.567291 2 9 0 -3.564846 -1.123695 1.733686 3 9 0 -6.998874 -1.094710 -1.439047 4 8 0 -0.862923 0.286143 -1.253085 5 7 0 -2.130314 2.033795 0.730956 6 7 0 1.549482 -1.022088 0.232237 7 7 0 -1.827233 2.736093 -0.380865 8 7 0 -3.508304 3.733242 0.739205 9 7 0 8.649981 0.932149 -1.676139 10 6 0 -1.553558 -0.210351 -0.135658 11 6 0 -0.885177 -1.562765 0.261368 12 6 0 -1.430483 0.801068 1.026829 13 6 0 -3.029088 -0.453235 -0.475037 14 6 0 -0.803296 -2.512708 -0.934685 15 6 0 0.478635 -1.383562 0.871167 16 6 0 -3.962356 -0.893982 0.463676 17 6 0 -3.506445 -0.242215 -1.770078 18 6 0 2.650072 -0.968152 1.057073 19 6 0 -5.297376 -1.116856 0.171816 20 6 0 -4.837859 -0.452367 -2.114276 21 6 0 -3.134191 2.638701 1.382354 22 6 0 2.402171 -1.305806 2.364539 23 6 0 -5.712303 -0.886641 -1.130999 24 6 0 3.945755 -0.567257 0.491170 25 6 0 -2.683468 3.743215 -0.332668 26 6 0 5.118659 -0.564213 1.260736 27 6 0 4.019843 -0.175409 -0.853257 28 6 0 6.328845 -0.179558 0.709321 29 6 0 5.225143 0.210885 -1.416383 30 6 0 6.388956 0.211473 -0.636083 31 6 0 7.635387 0.608703 -1.209557 32 1 0 -1.527616 -2.010146 1.026066 33 1 0 -0.372793 1.031073 1.179118 34 1 0 -1.846710 0.399845 1.950831 35 1 0 -0.147290 -2.099168 -1.702095 36 1 0 -1.794230 -2.673851 -1.366809 37 1 0 -0.404507 -3.479770 -0.617714 38 1 0 -1.062271 1.240223 -1.313467 39 1 0 -2.799464 0.089433 -2.522146 40 1 0 -5.985148 -1.457714 0.936419 41 1 0 -5.196046 -0.285511 -3.123818 42 1 0 -3.547679 2.257670 2.305854 43 1 0 3.084934 -1.341333 3.201434 44 1 0 -2.703805 4.507557 -1.097466 45 1 0 5.093473 -0.868792 2.301711 46 1 0 3.113841 -0.177877 -1.448650 47 1 0 7.229984 -0.181598 1.313095 48 1 0 5.271569 0.513302 -2.457193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433081 0.000000 3 F 8.744894 4.675427 0.000000 4 O 4.599224 4.267181 6.292156 0.000000 5 N 5.062673 3.610138 6.180560 2.932062 0.000000 6 N 2.560014 5.331137 8.710502 3.120472 4.809162 7 N 5.919194 4.731658 6.522320 2.773611 1.349528 8 N 7.143244 4.958027 6.343341 4.780142 2.187931 9 N 9.346076 12.847388 15.781350 9.544193 11.100563 10 C 3.852400 2.893773 5.668543 1.404324 2.473835 11 C 2.830599 3.088871 6.363000 2.390088 3.834857 12 C 3.660227 2.959707 6.378204 2.405261 1.448075 13 C 5.010156 2.369601 4.135215 2.417501 2.906464 14 C 3.915959 4.083590 6.375757 2.817534 5.020560 15 C 1.747120 4.142608 7.831581 3.016643 4.301698 16 C 5.223981 1.350447 3.589023 3.734494 3.464058 17 C 6.250338 3.613416 3.610179 2.744932 3.650908 18 C 2.535391 6.253575 9.967386 4.387620 5.654213 19 C 6.531327 2.332626 2.343174 4.864475 4.502168 20 C 7.396600 4.108291 2.353407 4.133662 4.648349 21 C 5.944780 3.803225 6.069137 4.199849 1.340895 22 C 1.710662 6.003035 10.143544 5.126630 5.862163 23 C 7.490723 3.588062 1.339197 4.990673 4.982617 24 C 3.975978 7.632994 11.126043 5.185952 6.613742 25 C 7.060949 5.360360 6.576649 4.014088 2.087915 26 C 4.699281 8.714354 12.425975 6.543831 7.718674 27 C 4.971960 8.069635 11.072505 4.920802 6.724191 28 C 6.073621 9.991288 13.530745 7.469232 8.743956 29 C 6.289090 9.432282 12.293562 6.090720 7.876345 30 C 6.761401 10.318752 13.475342 7.278462 8.818595 31 C 8.185797 11.709359 14.734852 8.504541 10.058101 32 H 2.767666 2.331700 6.070376 3.302921 4.099243 33 H 3.265097 3.890986 7.434963 2.590513 2.072482 34 H 3.397817 2.306582 6.345846 3.353482 2.058718 35 H 4.380768 4.943260 6.929814 2.530503 5.189750 36 H 4.785035 3.892445 5.439414 3.105130 5.164833 37 H 3.825874 4.589980 7.060367 3.846549 5.932683 38 H 5.196697 4.597405 6.380512 0.976553 2.439291 39 H 6.458754 4.491057 4.495591 2.323662 3.848504 40 H 6.934613 2.570033 2.608112 5.837136 5.205055 41 H 8.352126 5.192178 2.596815 4.754197 5.444003 42 H 5.850230 3.429476 6.097006 4.874513 2.130574 43 H 2.445815 6.813312 11.103066 6.170656 6.685325 44 H 7.995414 6.361432 7.067509 4.607972 3.129140 45 H 4.430204 8.680675 12.659746 7.032005 7.942001 46 H 4.902785 7.458330 10.154195 4.008517 6.094533 47 H 6.772693 10.844021 14.521311 8.502894 9.636495 48 H 7.112999 9.915919 12.417169 6.255675 8.201467 6 7 8 9 10 6 N 0.000000 7 N 5.089403 0.000000 8 N 6.960702 2.252745 0.000000 9 N 7.607761 10.709994 12.708418 0.000000 10 C 3.228485 2.969268 4.487576 10.382224 0.000000 11 C 2.494143 4.447484 5.929318 10.044788 1.559931 12 C 3.582662 2.425558 3.605234 10.437383 1.545798 13 C 4.667669 3.409565 4.385273 11.822122 1.533415 14 C 3.019804 5.376343 7.009341 10.088668 2.549938 15 C 1.298310 4.884277 6.488049 8.866915 2.553415 16 C 5.518182 4.295281 4.657605 12.922252 2.574658 17 C 5.493620 3.690526 4.701144 12.213379 2.546785 18 C 1.376430 5.986264 7.754336 6.861523 4.434790 19 C 6.847780 5.214648 5.200592 14.217669 3.864255 20 C 6.828531 4.715385 5.237307 13.565790 3.841893 21 C 6.054828 2.196944 1.323488 12.293633 3.594420 22 C 2.313933 6.462356 7.935202 7.769855 4.806120 23 C 7.389877 5.364762 5.449641 14.487249 4.329346 24 C 2.452762 6.708201 8.609228 5.392141 5.546416 25 C 6.398835 1.322783 1.352540 11.753895 4.116575 26 C 3.742524 7.863351 9.652181 4.830587 6.825951 27 C 2.828046 6.548915 8.630555 4.831356 5.619516 28 C 4.876451 8.729899 10.586802 3.509129 7.927623 29 C 4.212915 7.562075 9.660572 3.509588 6.911474 30 C 5.069138 8.599105 10.594811 2.591009 7.969434 31 C 6.463474 9.734152 11.736365 1.162633 9.287670 32 H 3.327906 4.959436 6.082098 10.933549 2.142321 33 H 2.967692 2.730574 4.162531 9.464287 2.159623 34 H 4.063198 3.300793 3.916690 11.118398 2.193561 35 H 2.789405 5.286549 7.160542 9.304920 2.828241 36 H 4.057792 5.499151 6.958749 11.053527 2.764505 37 H 3.252798 6.381003 7.968835 10.127637 3.498829 38 H 3.785301 1.921598 4.051133 9.723902 1.932036 39 H 5.266445 3.540498 4.941276 11.511546 2.708779 40 H 7.579993 6.050744 5.754969 15.057354 4.726972 41 H 7.570191 5.291765 5.824242 13.974653 4.711950 42 H 6.406071 3.226031 2.152499 12.899464 4.003576 43 H 3.357925 7.320359 8.676674 7.741395 5.825024 44 H 7.101798 2.102375 2.149452 11.917502 4.950434 45 H 4.106835 8.251520 9.879813 5.631646 7.110367 46 H 2.446486 5.834861 7.996022 5.650907 4.848671 47 H 5.843183 9.665175 11.444045 3.491754 8.902265 48 H 4.841941 7.723013 9.882871 3.492727 7.245382 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067059 0.000000 15 C 1.504644 2.905438 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815146 4.486439 17 C 3.569547 3.636034 1.396256 3.627676 4.915252 18 C 3.672152 4.447694 5.904689 4.275336 2.218618 19 C 4.435577 4.400266 2.450294 4.834201 5.824304 20 C 4.743454 4.800818 2.441057 4.681254 6.168071 21 C 4.895609 2.530991 3.608465 6.110544 5.430693 22 C 3.911013 4.573579 6.187782 4.755682 2.436431 23 C 5.069218 5.083165 2.796028 5.175035 6.525589 24 C 4.937788 5.573435 7.042371 5.326474 3.582133 25 C 5.633840 3.474828 4.213065 6.560033 6.142634 26 C 6.167812 6.694025 8.331327 6.609543 4.727888 27 C 5.217889 5.847588 7.064535 5.360248 4.119882 28 C 7.359079 7.827490 9.436551 7.682042 5.975013 29 C 6.580023 7.114419 8.334237 6.632652 5.504951 30 C 7.540978 8.016016 9.442845 7.696675 6.304588 31 C 8.915095 9.339616 10.742358 9.001674 7.714768 32 H 1.094368 2.812892 2.632812 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148719 2.578803 34 H 2.762367 1.089956 2.830300 4.230588 3.123050 35 H 2.165039 4.183896 3.538294 1.090999 2.743274 36 H 2.170679 4.235195 2.692817 1.093000 3.440828 37 H 2.163039 4.699226 4.008578 1.093030 2.718602 38 H 3.219971 2.409445 2.727478 3.780877 3.745833 39 H 3.760612 3.869853 2.130228 3.643605 4.942694 40 H 5.145526 5.084805 3.426292 5.609424 6.464538 41 H 5.628006 5.708589 3.426351 5.389709 7.026210 42 H 5.085721 2.870559 3.918073 6.386644 5.614988 43 H 4.945181 5.450484 7.189327 5.796372 3.496387 44 H 6.480945 4.457807 5.010259 7.274788 6.979163 45 H 6.355223 6.853886 8.594127 6.924493 4.858825 46 H 4.564452 5.266613 6.225698 4.589069 3.712080 47 H 8.298771 8.720738 10.417282 8.661419 6.871735 48 H 7.043164 7.559016 8.588600 6.955484 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639414 6.813403 0.000000 19 C 1.384606 2.782693 7.997981 0.000000 20 C 2.758145 1.391151 8.148165 2.424648 0.000000 21 C 3.742950 4.286732 6.824433 4.499886 4.968259 22 C 6.655080 7.289583 1.372928 8.007919 8.556061 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914905 7.794496 1.469612 9.264961 9.162610 25 C 4.875789 4.315911 7.250862 5.541417 5.041670 26 C 9.121890 9.147783 2.509695 10.487371 10.513585 27 C 8.121955 7.582218 2.480741 9.420597 8.951299 28 C 10.318893 10.143188 3.778384 11.676319 11.521388 29 C 9.442748 8.750487 3.760200 10.724209 10.108955 30 C 10.468101 9.970493 4.270544 11.789296 11.343152 31 C 11.813781 11.188327 5.698900 13.120293 12.550946 32 H 2.736797 3.854836 4.305785 3.967215 4.821424 33 H 4.135535 4.487626 3.626225 5.466239 5.743157 34 H 2.891639 4.124575 4.784482 4.168017 5.118430 35 H 4.549479 3.838856 4.088697 5.567752 4.988315 36 H 3.349534 3.001193 5.341950 4.130814 3.841533 37 H 4.529238 4.629441 4.294600 5.490618 5.573103 38 H 4.015416 2.894841 4.927257 5.069320 4.214407 39 H 3.351799 1.084167 6.605054 3.866798 2.148245 40 H 2.152433 3.866075 8.649928 1.083436 3.410826 41 H 3.842179 2.165465 8.916692 3.400383 1.084119 42 H 3.674029 4.781668 7.097710 4.359241 5.342884 43 H 7.573621 8.328881 2.219607 8.915834 9.582154 44 H 5.761748 4.863844 7.955465 6.322318 5.494446 45 H 9.240511 9.535756 2.743940 10.609794 10.876843 46 H 7.364941 6.628396 2.668008 8.617201 7.984230 47 H 11.247110 11.170521 4.654011 12.613960 12.548029 48 H 9.786587 8.837220 4.627853 11.012343 10.161232 21 22 23 24 25 21 C 0.000000 22 C 6.868416 0.000000 23 C 5.039012 8.845292 0.000000 24 C 7.822916 2.537245 9.798547 0.000000 25 C 2.089115 7.657105 5.589879 7.950187 0.000000 26 C 8.853417 3.024507 11.096581 1.402835 9.053511 27 C 8.006083 3.774767 9.762052 1.402326 7.782094 28 C 9.896697 4.407601 12.201475 2.424256 9.884111 29 C 9.143614 4.956298 10.996078 2.425097 8.729141 30 C 10.032739 5.215392 12.161055 2.801134 9.740335 31 C 11.261559 6.620125 13.431421 4.229509 10.820021 32 H 4.931511 4.210800 4.840124 5.685581 6.023563 33 H 3.201733 3.816629 6.125735 4.655941 3.870455 34 H 2.644475 4.597107 5.108379 6.051326 4.134326 35 H 6.393966 4.864842 5.724137 4.889804 6.514673 36 H 6.129975 5.779644 4.312890 6.390403 6.560406 37 H 6.991934 4.636529 5.929628 5.351368 7.579342 38 H 3.676417 5.657946 5.116605 5.621746 3.139301 39 H 4.675033 7.272097 3.372335 7.416826 4.261150 40 H 5.010731 8.509391 2.162125 9.980681 6.289781 41 H 5.753941 9.428466 2.144576 9.834635 5.507649 42 H 1.081207 6.935598 5.136560 8.211263 3.148889 43 H 7.604422 1.080658 9.816726 2.947157 8.462680 44 H 3.134863 8.476536 6.176533 8.514350 1.081457 45 H 8.991228 2.727276 11.337928 2.164772 9.417609 46 H 7.415228 4.039691 8.860252 2.146300 7.087254 47 H 10.741277 5.067263 13.189901 3.407412 10.788384 48 H 9.482418 5.898448 11.151865 3.408554 8.844691 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805790 6.137786 8.073126 7.516535 8.388709 33 H 5.719060 4.988125 6.826294 6.224646 7.048968 34 H 7.065551 6.527654 8.289557 7.834854 8.634454 35 H 6.234155 4.667588 7.172179 5.854999 7.014125 36 H 7.690423 6.348968 8.747351 7.589187 8.707674 37 H 6.521841 5.527129 7.615146 6.778773 7.731542 38 H 6.934436 5.295629 7.793333 6.371946 7.552347 39 H 8.799667 7.025545 9.687144 8.101345 9.380789 40 H 11.144419 10.244369 12.382232 11.575428 12.584808 41 H 11.211384 9.492111 12.146081 10.571798 11.859514 42 H 9.173914 8.553785 10.297316 9.747142 10.563078 43 H 2.916550 4.321337 4.252447 5.321100 5.296631 44 H 9.616388 8.197392 10.335486 9.023930 10.067150 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367504 3.256694 0.000000 34 H 9.997092 2.600975 1.779444 0.000000 35 H 8.255012 3.058773 4.260358 4.740988 0.000000 36 H 9.985869 2.497486 4.714731 4.522952 1.776257 37 H 9.039126 2.474507 4.855648 4.871221 1.774290 38 H 8.721174 4.031732 2.594629 3.460812 3.484215 39 H 10.529894 4.314584 4.524906 4.583844 3.535037 40 H 13.942535 4.492528 6.144224 4.648250 6.438463 41 H 13.004218 5.801145 6.596394 6.118809 5.549827 42 H 11.837997 4.892112 3.585244 2.543786 6.827030 43 H 6.630694 5.143458 4.655529 5.377437 5.921671 44 H 11.050453 6.955089 4.764702 5.186523 7.109864 45 H 4.579664 6.838771 5.894894 7.063901 6.708941 46 H 4.595678 5.569969 4.530269 6.041300 3.793490 47 H 2.674453 8.951064 7.700049 9.117630 8.197111 48 H 2.674572 8.045484 6.734216 8.373377 6.062937 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982285 4.816126 0.000000 39 H 3.159278 4.701265 2.408956 0.000000 40 H 4.934333 6.135764 6.047775 4.950143 0.000000 41 H 4.512605 6.280342 4.763752 2.499239 4.299101 42 H 6.393976 7.165543 4.506876 5.345153 4.649805 43 H 6.815474 5.597768 6.651922 8.332623 9.349344 44 H 7.243790 8.325523 3.662890 4.643133 7.105517 45 H 8.009789 6.750410 7.443832 9.299799 11.177956 46 H 5.506881 4.896093 4.412390 6.015898 9.493057 47 H 9.738052 8.537647 8.813734 10.741154 13.281946 48 H 7.827669 7.179565 6.477195 8.082417 11.921208 41 42 43 44 45 41 H 0.000000 42 H 6.218217 0.000000 43 H 10.473691 7.599107 0.000000 44 H 5.769824 4.166138 9.284371 0.000000 45 H 11.646921 9.189357 2.251005 10.062657 0.000000 46 H 8.477735 8.025212 4.793511 7.478076 4.296687 47 H 13.194818 11.094756 4.700240 11.246295 2.452403 48 H 10.519194 10.173916 6.343588 9.022722 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624459 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8000967496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2399 716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003237 -0.000002246 2 9 0.000000432 -0.000002394 -0.000000523 3 9 -0.000000254 0.000001448 0.000000294 4 8 -0.000000306 0.000001482 0.000000668 5 7 0.000000056 -0.000001156 0.000003179 6 7 0.000000090 -0.000000213 -0.000001522 7 7 -0.000000184 0.000000450 0.000004026 8 7 -0.000000038 -0.000001175 0.000005533 9 7 -0.000000378 0.000002534 -0.000000652 10 6 -0.000000019 0.000000143 0.000000198 11 6 0.000000210 -0.000000472 -0.000001635 12 6 0.000000238 -0.000001373 0.000001410 13 6 -0.000000054 0.000000404 0.000000238 14 6 -0.000000081 0.000001126 -0.000002868 15 6 0.000000207 -0.000001092 -0.000001713 16 6 0.000000125 -0.000000804 -0.000000126 17 6 -0.000000399 0.000002035 0.000000561 18 6 0.000000268 -0.000001249 -0.000001718 19 6 0.000000116 -0.000000504 -0.000000122 20 6 -0.000000470 0.000002397 0.000000623 21 6 0.000000156 -0.000001884 0.000004109 22 6 0.000000605 -0.000002876 -0.000002019 23 6 -0.000000205 0.000001106 0.000000276 24 6 0.000000142 -0.000000433 -0.000001525 25 6 -0.000000282 0.000000308 0.000005447 26 6 0.000000395 -0.000001350 -0.000001735 27 6 -0.000000171 0.000001243 -0.000000997 28 6 0.000000192 -0.000000567 -0.000001688 29 6 -0.000000176 0.000002041 -0.000000702 30 6 -0.000000101 0.000001117 -0.000001071 31 6 -0.000000553 0.000001800 -0.000000716 32 1 0.000000331 -0.000001392 -0.000002079 33 1 0.000000223 -0.000001550 0.000001500 34 1 0.000000396 -0.000002578 0.000001015 35 1 -0.000000277 0.000002116 -0.000002507 36 1 -0.000000175 0.000001610 -0.000002870 37 1 0.000000033 0.000000731 -0.000004192 38 1 -0.000000379 0.000001577 0.000001941 39 1 -0.000000546 0.000003042 0.000000846 40 1 0.000000282 -0.000001505 -0.000000400 41 1 -0.000000681 0.000003661 0.000000917 42 1 0.000000381 -0.000003139 0.000003752 43 1 0.000000767 -0.000003933 -0.000002279 44 1 -0.000000465 0.000001216 0.000006421 45 1 0.000000546 -0.000002692 -0.000002120 46 1 -0.000000336 0.000001974 -0.000000814 47 1 0.000000280 -0.000001339 -0.000001738 48 1 -0.000000587 0.000003341 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006421 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000044 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 DE= 8.64D-12 DEPred=-6.60D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00060 0.00121 0.00325 0.00495 Eigenvalues --- 0.00553 0.00995 0.01223 0.01369 0.01511 Eigenvalues --- 0.01800 0.01881 0.01912 0.02072 0.02077 Eigenvalues --- 0.02135 0.02142 0.02155 0.02173 0.02181 Eigenvalues --- 0.02183 0.02206 0.02213 0.02217 0.02237 Eigenvalues --- 0.02246 0.02268 0.02277 0.02289 0.02463 Eigenvalues --- 0.02499 0.02529 0.02885 0.03883 0.04717 Eigenvalues --- 0.04867 0.04952 0.05427 0.05560 0.05607 Eigenvalues --- 0.05688 0.05877 0.06367 0.06507 0.07249 Eigenvalues --- 0.07409 0.08073 0.08721 0.09307 0.11945 Eigenvalues --- 0.12547 0.14705 0.15469 0.15874 0.15992 Eigenvalues --- 0.15995 0.16002 0.16003 0.16004 0.16017 Eigenvalues --- 0.16035 0.16075 0.16140 0.16647 0.16828 Eigenvalues --- 0.17762 0.18604 0.19180 0.21737 0.22033 Eigenvalues --- 0.22441 0.22663 0.23237 0.23659 0.24059 Eigenvalues --- 0.24154 0.24410 0.24753 0.24885 0.24983 Eigenvalues --- 0.25067 0.25169 0.25846 0.26143 0.26754 Eigenvalues --- 0.27898 0.28048 0.29252 0.30465 0.30927 Eigenvalues --- 0.32002 0.32696 0.33872 0.34451 0.34474 Eigenvalues --- 0.34543 0.34556 0.34806 0.35072 0.35275 Eigenvalues --- 0.35398 0.35404 0.35424 0.35489 0.35555 Eigenvalues --- 0.35565 0.35635 0.35729 0.35883 0.36038 Eigenvalues --- 0.36416 0.41071 0.41834 0.42320 0.42623 Eigenvalues --- 0.42896 0.43525 0.45376 0.45590 0.46433 Eigenvalues --- 0.46609 0.46746 0.47485 0.47592 0.47776 Eigenvalues --- 0.48827 0.48921 0.49216 0.50376 0.52077 Eigenvalues --- 0.53284 0.54352 0.56245 0.57057 0.61355 Eigenvalues --- 0.64099 0.65355 1.26163 Eigenvalue 1 is 2.49D-05 Eigenvector: D91 D92 D89 D90 D65 1 -0.49327 -0.49275 -0.46061 -0.46009 0.07654 D66 D15 D67 D14 D63 1 0.07183 -0.07030 0.06987 -0.06863 0.06813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.24674163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20399 0.72851 0.06750 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.608901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750522 -1.702409 2.567296 2 9 0 -3.564848 -1.123701 1.733683 3 9 0 -6.998869 -1.094714 -1.439057 4 8 0 -0.862920 0.286148 -1.253078 5 7 0 -2.130321 2.033796 0.730960 6 7 0 1.549484 -1.022086 0.232239 7 7 0 -1.827234 2.736097 -0.380857 8 7 0 -3.508319 3.733236 0.739201 9 7 0 8.649984 0.932133 -1.676149 10 6 0 -1.553557 -0.210348 -0.135653 11 6 0 -0.885176 -1.562762 0.261372 12 6 0 -1.430489 0.801070 1.026835 13 6 0 -3.029086 -0.453235 -0.475037 14 6 0 -0.803293 -2.512704 -0.934680 15 6 0 0.478636 -1.383556 0.871171 16 6 0 -3.962356 -0.893986 0.463673 17 6 0 -3.506441 -0.242213 -1.770078 18 6 0 2.650073 -0.968147 1.057074 19 6 0 -5.297374 -1.116861 0.171810 20 6 0 -4.837854 -0.452366 -2.114280 21 6 0 -3.134207 2.638696 1.382350 22 6 0 2.402174 -1.305794 2.364542 23 6 0 -5.712300 -0.886644 -1.131006 24 6 0 3.945757 -0.567257 0.491169 25 6 0 -2.683474 3.743215 -0.332665 26 6 0 5.118664 -0.564220 1.260732 27 6 0 4.019843 -0.175405 -0.853257 28 6 0 6.328849 -0.179569 0.709314 29 6 0 5.225143 0.210885 -1.416385 30 6 0 6.388958 0.211465 -0.636088 31 6 0 7.635390 0.608691 -1.209565 32 1 0 -1.527614 -2.010143 1.026071 33 1 0 -0.372800 1.031077 1.179127 34 1 0 -1.846718 0.399846 1.950835 35 1 0 -0.147289 -2.099163 -1.702091 36 1 0 -1.794227 -2.673849 -1.366803 37 1 0 -0.404503 -3.479766 -0.617710 38 1 0 -1.062269 1.240229 -1.313459 39 1 0 -2.799459 0.089438 -2.522144 40 1 0 -5.985148 -1.457722 0.936410 41 1 0 -5.196039 -0.285508 -3.123822 42 1 0 -3.547700 2.257661 2.305846 43 1 0 3.084936 -1.341317 3.201438 44 1 0 -2.703808 4.507559 -1.097462 45 1 0 5.093478 -0.868803 2.301706 46 1 0 3.113839 -0.177868 -1.448648 47 1 0 7.229991 -0.181615 1.313086 48 1 0 5.271568 0.513305 -2.457195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433084 0.000000 3 F 8.744897 4.675427 0.000000 4 O 4.599219 4.267180 6.292156 0.000000 5 N 5.062669 3.610139 6.180559 2.932062 0.000000 6 N 2.560013 5.331139 8.710502 3.120471 4.809168 7 N 5.919187 4.731661 6.522324 2.773612 1.349528 8 N 7.143242 4.958026 6.343331 4.780139 2.187931 9 N 9.346076 12.847394 15.781347 9.544194 11.100577 10 C 3.852397 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088870 6.363000 2.390088 3.834857 12 C 3.660224 2.959707 6.378203 2.405261 1.448075 13 C 5.010156 2.369601 4.135215 2.417501 2.906463 14 C 3.915962 4.083586 6.375755 2.817535 5.020560 15 C 1.747120 4.142610 7.831581 3.016641 4.301699 16 C 5.223983 1.350447 3.589023 3.734494 3.464058 17 C 6.250338 3.613416 3.610179 2.744932 3.650905 18 C 2.535391 6.253578 9.967386 4.387618 5.654219 19 C 6.531330 2.332626 2.343174 4.864475 4.502168 20 C 7.396601 4.108291 2.353407 4.133663 4.648346 21 C 5.944780 3.803224 6.069127 4.199846 1.340895 22 C 1.710662 6.003040 10.143546 5.126626 5.862164 23 C 7.490726 3.588062 1.339197 4.990673 4.982615 24 C 3.975978 7.632998 11.126043 5.185950 6.613751 25 C 7.060944 5.360362 6.576648 4.014086 2.087915 26 C 4.699281 8.714360 12.425976 6.543830 7.718687 27 C 4.971960 8.069638 11.072502 4.920799 6.724198 28 C 6.073621 9.991294 13.530745 7.469232 8.743970 29 C 6.289089 9.432285 12.293559 6.090719 7.876354 30 C 6.761401 10.318757 13.475340 7.278461 8.818607 31 C 8.185797 11.709365 14.734850 8.504540 10.058115 32 H 2.767667 2.331698 6.070378 3.302921 4.099243 33 H 3.265090 3.890986 7.434963 2.590514 2.072482 34 H 3.397817 2.306581 6.345844 3.353482 2.058718 35 H 4.380770 4.943256 6.929809 2.530504 5.189750 36 H 4.785038 3.892438 5.439410 3.105132 5.164832 37 H 3.825878 4.589976 7.060365 3.846550 5.932683 38 H 5.196690 4.597406 6.380514 0.976553 2.439290 39 H 6.458753 4.491057 4.495591 2.323662 3.848501 40 H 6.934617 2.570033 2.608112 5.837136 5.205055 41 H 8.352127 5.192178 2.596815 4.754197 5.444000 42 H 5.850233 3.429471 6.096990 4.874510 2.130574 43 H 2.445815 6.813317 11.103069 6.170650 6.685325 44 H 7.995408 6.361435 7.067511 4.607971 3.129140 45 H 4.430204 8.680682 12.659748 7.032005 7.942015 46 H 4.902785 7.458331 10.154190 4.008513 6.094536 47 H 6.772693 10.844029 14.521312 8.502894 9.636512 48 H 7.112999 9.915921 12.417164 6.255673 8.201475 6 7 8 9 10 6 N 0.000000 7 N 5.089406 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607761 10.710003 12.708439 0.000000 10 C 3.228487 2.969270 4.487574 10.382227 0.000000 11 C 2.494142 4.447485 5.929316 10.044788 1.559931 12 C 3.582669 2.425558 3.605234 10.437395 1.545798 13 C 4.667669 3.409568 4.385268 11.822123 1.533415 14 C 3.019802 5.376345 7.009337 10.088663 2.549938 15 C 1.298310 4.884276 6.488050 8.866915 2.553414 16 C 5.518183 4.295285 4.657601 12.922254 2.574657 17 C 5.493619 3.690528 4.701136 12.213376 2.546785 18 C 1.376430 5.986264 7.754344 6.861523 4.434791 19 C 6.847781 5.214652 5.200586 14.217669 3.864255 20 C 6.828529 4.715388 5.237297 13.565786 3.841893 21 C 6.054836 2.196944 1.323488 12.293654 3.594417 22 C 2.313933 6.462352 7.935206 7.769855 4.806120 23 C 7.389877 5.364765 5.449632 14.487246 4.329346 24 C 2.452762 6.708205 8.609240 5.392141 5.546418 25 C 6.398839 1.322783 1.352540 11.753910 4.116575 26 C 3.742524 7.863358 9.652199 4.830587 6.825954 27 C 2.828046 6.548917 8.630563 4.831356 5.619517 28 C 4.876451 8.729907 10.586823 3.509129 7.927626 29 C 4.212915 7.562080 9.660584 3.509588 6.911476 30 C 5.069138 8.599112 10.594829 2.591009 7.969437 31 C 6.463473 9.734160 11.736384 1.162633 9.287673 32 H 3.327906 4.959437 6.082096 10.933548 2.142321 33 H 2.967701 2.730572 4.162533 9.464302 2.159623 34 H 4.063207 3.300793 3.916691 11.118412 2.193561 35 H 2.789402 5.286551 7.160539 9.304914 2.828240 36 H 4.057790 5.499154 6.958743 11.053522 2.764505 37 H 3.252794 6.381005 7.968832 10.127629 3.498829 38 H 3.785301 1.921599 4.051131 9.723904 1.932036 39 H 5.266443 3.540499 4.941266 11.511541 2.708779 40 H 7.579994 6.050749 5.754965 15.057356 4.726971 41 H 7.570190 5.291767 5.824230 13.974647 4.711950 42 H 6.406081 3.226031 2.152499 12.899489 4.003573 43 H 3.357925 7.320353 8.676677 7.741394 5.825023 44 H 7.101800 2.102375 2.149452 11.917513 4.950434 45 H 4.106834 8.251528 9.879833 5.631646 7.110371 46 H 2.446486 5.834859 7.996024 5.650907 4.848670 47 H 5.843182 9.665186 11.444068 3.491754 8.902269 48 H 4.841941 7.723016 9.882880 3.492727 7.245383 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901539 3.067057 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815143 4.486440 17 C 3.569548 3.636033 1.396256 3.627675 4.915252 18 C 3.672151 4.447700 5.904689 4.275334 2.218618 19 C 4.435577 4.400265 2.450294 4.834197 5.824305 20 C 4.743455 4.800817 2.441057 4.681253 6.168071 21 C 4.895608 2.530991 3.608458 6.110540 5.430695 22 C 3.911013 4.573580 6.187782 4.755682 2.436431 23 C 5.069218 5.083164 2.796028 5.175032 6.525590 24 C 4.937788 5.573444 7.042372 5.326471 3.582133 25 C 5.633840 3.474828 4.213065 6.560032 6.142634 26 C 6.167811 6.694036 8.331329 6.609538 4.727888 27 C 5.217889 5.847595 7.064534 5.360246 4.119882 28 C 7.359078 7.827503 9.436553 7.682037 5.975012 29 C 6.580022 7.114428 8.334237 6.632649 5.504951 30 C 7.540978 8.016028 9.442845 7.696671 6.304588 31 C 8.915094 9.339628 10.742359 9.001669 7.714767 32 H 1.094368 2.812891 2.632813 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148721 2.578805 34 H 2.762368 1.089956 2.830299 4.230588 3.123054 35 H 2.165038 4.183897 3.538291 1.090999 2.743274 36 H 2.170679 4.235194 2.692815 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718602 38 H 3.219971 2.409444 2.727479 3.780879 3.745830 39 H 3.760613 3.869852 2.130228 3.643606 4.942693 40 H 5.145525 5.084805 3.426292 5.609419 6.464539 41 H 5.628007 5.708588 3.426351 5.389708 7.026210 42 H 5.085719 2.870560 3.918064 6.386639 5.614993 43 H 4.945181 5.450485 7.189327 5.796373 3.496387 44 H 6.480945 4.457806 5.010259 7.274788 6.979162 45 H 6.355222 6.853898 8.594129 6.924487 4.858824 46 H 4.564452 5.266617 6.225695 4.589069 3.712080 47 H 8.298771 8.720752 10.417285 8.661413 6.871735 48 H 7.043164 7.559023 8.588598 6.955481 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639416 6.813401 0.000000 19 C 1.384606 2.782693 7.997983 0.000000 20 C 2.758145 1.391151 8.148164 2.424648 0.000000 21 C 3.742945 4.286723 6.824443 4.499879 4.968249 22 C 6.655082 7.289582 1.372928 8.007922 8.556061 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794495 1.469612 9.264963 9.162608 25 C 4.875790 4.315909 7.250865 5.541418 5.041667 26 C 9.121894 9.147782 2.509695 10.487374 10.513584 27 C 8.121955 7.582214 2.480741 9.420596 8.951295 28 C 10.318897 10.143187 3.778384 11.676322 11.521387 29 C 9.442748 8.750483 3.760200 10.724209 10.108950 30 C 10.468104 9.970490 4.270544 11.789297 11.343149 31 C 11.813783 11.188324 5.698899 13.120294 12.550943 32 H 2.736798 3.854839 4.305785 3.967217 4.821427 33 H 4.135535 4.487626 3.626232 5.466238 5.743156 34 H 2.891638 4.124574 4.784491 4.168016 5.118429 35 H 4.549475 3.838853 4.088695 5.567747 4.988311 36 H 3.349528 3.001193 5.341948 4.130808 3.841532 37 H 4.529235 4.629441 4.294597 5.490615 5.573103 38 H 4.015417 2.894842 4.927255 5.069321 4.214408 39 H 3.351799 1.084167 6.605051 3.866798 2.148245 40 H 2.152433 3.866075 8.649930 1.083436 3.410826 41 H 3.842179 2.165465 8.916691 3.400383 1.084119 42 H 3.674019 4.781656 7.097723 4.359228 5.342870 43 H 7.573624 8.328881 2.219607 8.915838 9.582155 44 H 5.761751 4.863843 7.955465 6.322321 5.494445 45 H 9.240516 9.535756 2.743940 10.609798 10.876843 46 H 7.364939 6.628391 2.668008 8.617198 7.984224 47 H 11.247115 11.170521 4.654011 12.613963 12.548028 48 H 9.786587 8.837215 4.627853 11.012341 10.161227 21 22 23 24 25 21 C 0.000000 22 C 6.868421 0.000000 23 C 5.039002 8.845293 0.000000 24 C 7.822930 2.537245 9.798547 0.000000 25 C 2.089115 7.657103 5.589878 7.950193 0.000000 26 C 8.853436 3.024508 11.096582 1.402835 9.053522 27 C 8.006093 3.774767 9.762049 1.402326 7.782098 28 C 9.896718 4.407601 12.201475 2.424256 9.884125 29 C 9.143627 4.956297 10.996075 2.425097 8.729148 30 C 10.032757 5.215392 12.161054 2.801133 9.740346 31 C 11.261579 6.620125 13.431419 4.229508 10.820034 32 H 4.931509 4.210801 4.840126 5.685581 6.023563 33 H 3.201735 3.816629 6.125735 4.655953 3.870455 34 H 2.644475 4.597113 5.108377 6.051337 4.134326 35 H 6.393963 4.864843 5.724132 4.889801 6.514672 36 H 6.129969 5.779645 4.312886 6.390400 6.560405 37 H 6.991931 4.636530 5.929626 5.351363 7.579342 38 H 3.676415 5.657940 5.116607 5.621745 3.139300 39 H 4.675024 7.272095 3.372335 7.416822 4.261145 40 H 5.010725 8.509395 2.162125 9.980684 6.289782 41 H 5.753930 9.428465 2.144576 9.834632 5.507645 42 H 1.081207 6.935608 5.136545 8.211280 3.148889 43 H 7.604428 1.080658 9.816728 2.947157 8.462677 44 H 3.134862 8.476532 6.176534 8.514354 1.081457 45 H 8.991250 2.727276 11.337930 2.164772 9.417622 46 H 7.415232 4.039691 8.860248 2.146300 7.087253 47 H 10.741301 5.067263 13.189902 3.407412 10.788400 48 H 9.482428 5.898448 11.151860 3.408554 8.844696 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805789 6.137786 8.073125 7.516534 8.388709 33 H 5.719074 4.988136 6.826309 6.224658 7.048982 34 H 7.065565 6.527663 8.289572 7.834865 8.634467 35 H 6.234150 4.667585 7.172174 5.854996 7.014121 36 H 7.690419 6.348966 8.747346 7.589184 8.707670 37 H 6.521834 5.527126 7.615138 6.778769 7.731535 38 H 6.934437 5.295627 7.793334 6.371946 7.552349 39 H 8.799664 7.025540 9.687141 8.101339 9.380784 40 H 11.144423 10.244369 12.382236 11.575428 12.584810 41 H 11.211382 9.492105 12.146078 10.571792 11.859509 42 H 9.173938 8.553798 10.297341 9.747158 10.563100 43 H 2.916550 4.321336 4.252447 5.321100 5.296631 44 H 9.616396 8.197394 10.335497 9.023934 10.067159 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367518 3.256692 0.000000 34 H 9.997106 2.600973 1.779444 0.000000 35 H 8.255007 3.058773 4.260361 4.740989 0.000000 36 H 9.985864 2.497486 4.714732 4.522950 1.776257 37 H 9.039118 2.474507 4.855650 4.871221 1.774290 38 H 8.721176 4.031732 2.594629 3.460812 3.484216 39 H 10.529889 4.314587 4.524905 4.583842 3.535035 40 H 13.942537 4.492529 6.144224 4.648249 6.438458 41 H 13.004212 5.801148 6.596393 6.118807 5.549824 42 H 11.838020 4.892109 3.585247 2.543787 6.827026 43 H 6.630694 5.143459 4.655528 5.377441 5.921672 44 H 11.050464 6.955089 4.764702 5.186523 7.109863 45 H 4.579664 6.838769 5.894907 7.063916 6.708935 46 H 4.595678 5.569969 4.530276 6.041305 3.793490 47 H 2.674453 8.951063 7.700064 9.117646 8.197105 48 H 2.674571 8.045483 6.734227 8.373386 6.062935 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982287 4.816127 0.000000 39 H 3.159281 4.701267 2.408956 0.000000 40 H 4.934326 6.135760 6.047776 4.950143 0.000000 41 H 4.512605 6.280342 4.763753 2.499239 4.299101 42 H 6.393967 7.165539 4.506874 5.345142 4.649794 43 H 6.815475 5.597771 6.651916 8.332620 9.349349 44 H 7.243790 8.325523 3.662888 4.643131 7.105520 45 H 8.009784 6.750401 7.443834 9.299797 11.177962 46 H 5.506881 4.896092 4.412386 6.015891 9.493056 47 H 9.738046 8.537638 8.813736 10.741151 13.281951 48 H 7.827667 7.179561 6.477194 8.082411 11.921207 41 42 43 44 45 41 H 0.000000 42 H 6.218202 0.000000 43 H 10.473691 7.599118 0.000000 44 H 5.769822 4.166138 9.284366 0.000000 45 H 11.646920 9.189383 2.251006 10.062668 0.000000 46 H 8.477728 8.025219 4.793511 7.478073 4.296687 47 H 13.194816 11.094786 4.700240 11.246308 2.452403 48 H 10.519187 10.173929 6.343587 9.022725 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8000930387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2294 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2261 2117. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.73D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003249 -0.000002169 2 9 0.000000415 -0.000002393 -0.000000513 3 9 -0.000000269 0.000001444 0.000000288 4 8 -0.000000338 0.000001498 0.000000675 5 7 0.000000107 -0.000001111 0.000003140 6 7 0.000000097 -0.000000214 -0.000001535 7 7 -0.000000279 0.000000409 0.000004004 8 7 -0.000000057 -0.000001075 0.000005567 9 7 -0.000000363 0.000002545 -0.000000658 10 6 -0.000000026 0.000000111 0.000000161 11 6 0.000000161 -0.000000437 -0.000001618 12 6 0.000000219 -0.000001410 0.000001475 13 6 -0.000000041 0.000000407 0.000000299 14 6 -0.000000073 0.000001133 -0.000002836 15 6 0.000000208 -0.000001097 -0.000001794 16 6 0.000000152 -0.000000795 -0.000000165 17 6 -0.000000413 0.000002033 0.000000555 18 6 0.000000334 -0.000001228 -0.000001692 19 6 0.000000090 -0.000000512 -0.000000115 20 6 -0.000000433 0.000002415 0.000000602 21 6 0.000000156 -0.000001951 0.000004175 22 6 0.000000556 -0.000002886 -0.000002094 23 6 -0.000000203 0.000001107 0.000000297 24 6 0.000000096 -0.000000449 -0.000001502 25 6 -0.000000216 0.000000289 0.000005391 26 6 0.000000306 -0.000001364 -0.000001719 27 6 -0.000000167 0.000001227 -0.000000963 28 6 0.000000228 -0.000000594 -0.000001540 29 6 -0.000000325 0.000002041 -0.000000833 30 6 -0.000000169 0.000001094 -0.000001027 31 6 -0.000000382 0.000001850 -0.000000788 32 1 0.000000334 -0.000001379 -0.000002102 33 1 0.000000213 -0.000001535 0.000001501 34 1 0.000000421 -0.000002569 0.000001012 35 1 -0.000000269 0.000002107 -0.000002526 36 1 -0.000000167 0.000001602 -0.000002871 37 1 0.000000038 0.000000732 -0.000004195 38 1 -0.000000356 0.000001563 0.000001927 39 1 -0.000000569 0.000003031 0.000000830 40 1 0.000000276 -0.000001503 -0.000000395 41 1 -0.000000675 0.000003660 0.000000912 42 1 0.000000409 -0.000003143 0.000003757 43 1 0.000000755 -0.000003928 -0.000002262 44 1 -0.000000471 0.000001215 0.000006416 45 1 0.000000580 -0.000002672 -0.000002132 46 1 -0.000000313 0.000001963 -0.000000812 47 1 0.000000291 -0.000001325 -0.000001727 48 1 -0.000000573 0.000003340 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006416 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -2.23D-11 DEPred=-5.61D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00043 0.00199 0.00334 0.00493 Eigenvalues --- 0.00557 0.00994 0.01198 0.01368 0.01511 Eigenvalues --- 0.01799 0.01882 0.01928 0.02072 0.02078 Eigenvalues --- 0.02135 0.02142 0.02160 0.02173 0.02182 Eigenvalues --- 0.02183 0.02206 0.02213 0.02217 0.02238 Eigenvalues --- 0.02245 0.02268 0.02276 0.02289 0.02452 Eigenvalues --- 0.02501 0.02529 0.02898 0.03878 0.04676 Eigenvalues --- 0.04850 0.04956 0.05477 0.05591 0.05628 Eigenvalues --- 0.05689 0.05880 0.06378 0.06515 0.07268 Eigenvalues --- 0.07332 0.08068 0.08697 0.09304 0.12410 Eigenvalues --- 0.13328 0.14773 0.15364 0.15902 0.15992 Eigenvalues --- 0.15993 0.16002 0.16003 0.16004 0.16019 Eigenvalues --- 0.16037 0.16081 0.16141 0.16691 0.16871 Eigenvalues --- 0.17776 0.18502 0.19514 0.21865 0.22047 Eigenvalues --- 0.22497 0.22662 0.23131 0.23571 0.24068 Eigenvalues --- 0.24171 0.24415 0.24741 0.24881 0.24987 Eigenvalues --- 0.25069 0.25263 0.25827 0.26217 0.26602 Eigenvalues --- 0.28093 0.28167 0.29274 0.30521 0.31314 Eigenvalues --- 0.31997 0.32663 0.33883 0.34454 0.34479 Eigenvalues --- 0.34541 0.34557 0.34801 0.35093 0.35257 Eigenvalues --- 0.35395 0.35404 0.35421 0.35489 0.35557 Eigenvalues --- 0.35576 0.35637 0.35755 0.35901 0.36047 Eigenvalues --- 0.36374 0.40981 0.41801 0.42371 0.42691 Eigenvalues --- 0.42908 0.43792 0.45380 0.45551 0.46409 Eigenvalues --- 0.46629 0.46763 0.47435 0.47597 0.47774 Eigenvalues --- 0.48848 0.48924 0.49440 0.50202 0.52023 Eigenvalues --- 0.53270 0.54314 0.56219 0.57112 0.61363 Eigenvalues --- 0.64054 0.65444 1.25919 Eigenvalue 1 is 2.14D-05 Eigenvector: D91 D92 D89 D90 D15 1 0.49557 0.49403 0.46252 0.46098 0.09240 D14 D13 D104 D102 D86 1 0.09103 0.08954 0.06540 0.06386 0.06364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.67843298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92769 0.07231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 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1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 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1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 0.00000 0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 0.00000 0.00000 0.00000 0.00000 2.25430 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 -0.00000 0.00000 0.00000 2.12933 A63 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 0.00000 0.00000 0.00000 0.00000 2.10174 A71 2.07199 -0.00000 -0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 -0.00000 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D25 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 -0.00000 -0.00000 0.00000 0.00000 0.00790 D27 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 0.00000 0.00000 0.00000 0.00001 -0.92267 D31 1.24537 -0.00000 0.00000 0.00001 0.00001 1.24538 D32 -2.98937 0.00000 0.00000 0.00001 0.00001 -2.98936 D33 -2.99323 0.00000 0.00000 0.00000 0.00000 -2.99323 D34 -0.82519 -0.00000 0.00000 0.00001 0.00001 -0.82518 D35 1.22325 -0.00000 0.00000 0.00001 0.00001 1.22326 D36 1.17387 0.00000 0.00000 0.00000 0.00000 1.17387 D37 -2.94127 -0.00000 0.00000 0.00000 0.00000 -2.94127 D38 -0.89283 -0.00000 0.00000 0.00000 0.00000 -0.89283 D39 1.16710 -0.00000 0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 -0.00000 0.00000 -0.00000 -0.00000 -0.91741 D41 -3.01838 -0.00000 0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 -0.00000 0.00000 -0.00000 -0.00000 -3.06479 D43 1.13390 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-0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.717060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702454 2.567289 2 9 0 -3.564843 -1.123692 1.733694 3 9 0 -6.998880 -1.094688 -1.439029 4 8 0 -0.862923 0.286129 -1.253087 5 7 0 -2.130298 2.033796 0.730946 6 7 0 1.549479 -1.022087 0.232242 7 7 0 -1.827189 2.736101 -0.380863 8 7 0 -3.508312 3.733223 0.739151 9 7 0 8.649969 0.932184 -1.676133 10 6 0 -1.553555 -0.210357 -0.135655 11 6 0 -0.885179 -1.562772 0.261374 12 6 0 -1.430473 0.801067 1.026826 13 6 0 -3.029087 -0.453236 -0.475030 14 6 0 -0.803303 -2.512719 -0.934675 15 6 0 0.478635 -1.383572 0.871171 16 6 0 -3.962355 -0.893978 0.463685 17 6 0 -3.506447 -0.242211 -1.770069 18 6 0 2.650072 -0.968162 1.057074 19 6 0 -5.297377 -1.116844 0.171828 20 6 0 -4.837863 -0.452356 -2.114264 21 6 0 -3.134208 2.638684 1.382309 22 6 0 2.402177 -1.305835 2.364536 23 6 0 -5.712307 -0.886627 -1.130985 24 6 0 3.945752 -0.567257 0.491172 25 6 0 -2.683439 3.743211 -0.332693 26 6 0 5.118660 -0.564227 1.260732 27 6 0 4.019833 -0.175384 -0.853248 28 6 0 6.328843 -0.179562 0.709317 29 6 0 5.225130 0.210919 -1.416373 30 6 0 6.388947 0.211492 -0.636080 31 6 0 7.635376 0.608732 -1.209554 32 1 0 -1.527618 -2.010149 1.026075 33 1 0 -0.372782 1.031068 1.179112 34 1 0 -1.846701 0.399851 1.950831 35 1 0 -0.147302 -2.099183 -1.702091 36 1 0 -1.794239 -2.673866 -1.366793 37 1 0 -0.404511 -3.479781 -0.617703 38 1 0 -1.062250 1.240214 -1.313463 39 1 0 -2.799467 0.089435 -2.522139 40 1 0 -5.985149 -1.457699 0.936434 41 1 0 -5.196052 -0.285496 -3.123805 42 1 0 -3.547721 2.257646 2.305795 43 1 0 3.084942 -1.341374 3.201429 44 1 0 -2.703759 4.507556 -1.097489 45 1 0 5.093480 -0.868824 2.301702 46 1 0 3.113828 -0.177841 -1.448637 47 1 0 7.229986 -0.181614 1.313087 48 1 0 5.271551 0.513355 -2.457178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433087 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599234 4.267181 6.292153 0.000000 5 N 5.062693 3.610146 6.180558 2.932059 0.000000 6 N 2.560013 5.331133 8.710503 3.120467 4.809146 7 N 5.919204 4.731680 6.522349 2.773616 1.349528 8 N 7.143275 4.958017 6.343284 4.780121 2.187931 9 N 9.346076 12.847381 15.781346 9.544185 11.100528 10 C 3.852408 2.893774 5.668543 1.404324 2.473834 11 C 2.830598 3.088870 6.363003 2.390089 3.834856 12 C 3.660246 2.959712 6.378203 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417499 2.906464 14 C 3.915950 4.083589 6.375763 2.817533 5.020559 15 C 1.747120 4.142608 7.831583 3.016645 4.301697 16 C 5.223986 1.350447 3.589023 3.734493 3.464062 17 C 6.250344 3.613416 3.610179 2.744928 3.650900 18 C 2.535390 6.253573 9.967387 4.387622 5.654205 19 C 6.531332 2.332626 2.343174 4.864474 4.502171 20 C 7.396606 4.108291 2.353407 4.133659 4.648342 21 C 5.944814 3.803208 6.069078 4.199829 1.340895 22 C 1.710662 6.003038 10.143547 5.126639 5.862173 23 C 7.490728 3.588061 1.339198 4.990670 4.982614 24 C 3.975978 7.632989 11.126043 5.185949 6.613724 25 C 7.060968 5.360371 6.576646 4.014078 2.087916 26 C 4.699282 8.714352 12.425976 6.543832 7.718665 27 C 4.971959 8.069626 11.072501 4.920790 6.724155 28 C 6.073622 9.991284 13.530744 7.469230 8.743940 29 C 6.289089 9.432272 12.293557 6.090707 7.876305 30 C 6.761402 10.318745 13.475338 7.278454 8.818565 31 C 8.185797 11.709352 14.734848 8.504531 10.058068 32 H 2.767662 2.331699 6.070380 3.302922 4.099245 33 H 3.265119 3.890990 7.434962 2.590514 2.072481 34 H 3.397837 2.306588 6.345845 3.353483 2.058718 35 H 4.380764 4.943257 6.929815 2.530500 5.189745 36 H 4.785026 3.892442 5.439421 3.105133 5.164836 37 H 3.825856 4.589981 7.060378 3.846548 5.932683 38 H 5.196700 4.597412 6.380525 0.976553 2.439284 39 H 6.458761 4.491057 4.495591 2.323658 3.848492 40 H 6.934617 2.570032 2.608113 5.837135 5.205059 41 H 8.352132 5.192178 2.596815 4.754192 5.443994 42 H 5.850274 3.429437 6.096913 4.874491 2.130574 43 H 2.445815 6.813316 11.103070 6.170666 6.685341 44 H 7.995431 6.361448 7.067520 4.607964 3.129141 45 H 4.430205 8.680677 12.659749 7.032011 7.942004 46 H 4.902785 7.458319 10.154189 4.008498 6.094487 47 H 6.772693 10.844020 14.521311 8.502894 9.636484 48 H 7.112998 9.915906 12.417161 6.255656 8.201417 6 7 8 9 10 6 N 0.000000 7 N 5.089377 0.000000 8 N 6.960688 2.252745 0.000000 9 N 7.607761 10.709933 12.708391 0.000000 10 C 3.228479 2.969279 4.487559 10.382214 0.000000 11 C 2.494143 4.447489 5.929305 10.044789 1.559931 12 C 3.582649 2.425557 3.605234 10.437361 1.545798 13 C 4.667665 3.409589 4.385240 11.822114 1.533415 14 C 3.019812 5.376352 7.009319 10.088680 2.549938 15 C 1.298310 4.884272 6.488047 8.866915 2.553414 16 C 5.518178 4.295307 4.657577 12.922244 2.574658 17 C 5.493618 3.690548 4.701092 12.213373 2.546784 18 C 1.376430 5.986241 7.754339 6.861524 4.434788 19 C 6.847778 5.214677 5.200554 14.217663 3.864255 20 C 6.828530 4.715410 5.237246 13.565785 3.841892 21 C 6.054818 2.196944 1.323488 12.293617 3.594401 22 C 2.313933 6.462352 7.935229 7.769855 4.806125 23 C 7.389876 5.364790 5.449588 14.487243 4.329346 24 C 2.452762 6.708164 8.609221 5.392142 5.546410 25 C 6.398813 1.322783 1.352540 11.753843 4.116572 26 C 3.742524 7.863321 9.652190 4.830586 6.825949 27 C 2.828046 6.548859 8.630522 4.831357 5.619503 28 C 4.876450 8.729859 10.586803 3.509128 7.927618 29 C 4.212915 7.562012 9.660534 3.509589 6.911461 30 C 5.069137 8.599051 10.594791 2.591009 7.969424 31 C 6.463473 9.734093 11.736340 1.162633 9.287660 32 H 3.327906 4.959445 6.082087 10.933550 2.142321 33 H 2.967676 2.730559 4.162542 9.464261 2.159623 34 H 4.063188 3.300793 3.916693 11.118378 2.193562 35 H 2.789416 5.286551 7.160517 9.304936 2.828238 36 H 4.057800 5.499171 6.958724 11.053541 2.764508 37 H 3.252805 6.381010 7.968818 10.127651 3.498829 38 H 3.785280 1.921601 4.051115 9.723868 1.932038 39 H 5.266444 3.540512 4.941221 11.511539 2.708778 40 H 7.579991 6.050773 5.754938 15.057348 4.726972 41 H 7.570192 5.291787 5.824173 13.974648 4.711949 42 H 6.406069 3.226032 2.152499 12.899467 4.003551 43 H 3.357925 7.320358 8.676713 7.741395 5.825031 44 H 7.101773 2.102376 2.149452 11.917435 4.950434 45 H 4.106835 8.251502 9.879839 5.631645 7.110370 46 H 2.446486 5.834796 7.995973 5.650908 4.848654 47 H 5.843182 9.665140 11.444055 3.491752 8.902262 48 H 4.841940 7.722939 9.882817 3.492729 7.245364 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901539 3.067060 0.000000 15 C 1.504644 2.905438 3.870645 2.485843 0.000000 16 C 3.155507 3.098504 1.395145 3.815147 4.486439 17 C 3.569550 3.636031 1.396256 3.627682 4.915254 18 C 3.672152 4.447688 5.904688 4.275339 2.218618 19 C 4.435579 4.400267 2.450294 4.834203 5.824305 20 C 4.743458 4.800814 2.441057 4.681261 6.168073 21 C 4.895596 2.530991 3.608425 6.110523 5.430694 22 C 3.911012 4.573588 6.187785 4.755677 2.436431 23 C 5.069220 5.083164 2.796028 5.175039 6.525591 24 C 4.937788 5.573422 7.042367 5.326480 3.582132 25 C 5.633836 3.474827 4.213063 6.560027 6.142629 26 C 6.167812 6.694019 8.331325 6.609545 4.727888 27 C 5.217889 5.847561 7.064526 5.360262 4.119881 28 C 7.359079 7.827480 9.436548 7.682047 5.975013 29 C 6.580023 7.114391 8.334227 6.632665 5.504951 30 C 7.540978 8.015996 9.442837 7.696685 6.304588 31 C 8.915095 9.339594 10.742350 9.001684 7.714768 32 H 1.094368 2.812893 2.632813 2.149825 2.107520 33 H 2.798714 1.093070 3.463423 4.148719 2.578803 34 H 2.762369 1.089956 2.830300 4.230590 3.123051 35 H 2.165039 4.183893 3.538291 1.090999 2.743277 36 H 2.170679 4.235198 2.692822 1.093000 3.440828 37 H 2.163040 4.699227 4.008582 1.093030 2.718600 38 H 3.219969 2.409438 2.727488 3.780879 3.745825 39 H 3.760616 3.869847 2.130228 3.643614 4.942697 40 H 5.145526 5.084807 3.426292 5.609424 6.464538 41 H 5.628009 5.708584 3.426351 5.389717 7.026213 42 H 5.085704 2.870561 3.918016 6.386616 5.614994 43 H 4.945180 5.450498 7.189332 5.796366 3.496387 44 H 6.480943 4.457806 5.010264 7.274786 6.979157 45 H 6.355223 6.853890 8.594128 6.924491 4.858825 46 H 4.564453 5.266579 6.225685 4.589088 3.712080 47 H 8.298771 8.720732 10.417280 8.661421 6.871735 48 H 7.043164 7.558981 8.588585 6.955501 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639412 6.813403 0.000000 19 C 1.384606 2.782693 7.997981 0.000000 20 C 2.758145 1.391151 8.148166 2.424647 0.000000 21 C 3.742913 4.286678 6.824441 4.499840 4.968198 22 C 6.655083 7.289588 1.372928 8.007922 8.556065 23 C 2.367563 2.385271 8.644283 1.386538 1.385670 24 C 7.914901 7.794494 1.469611 9.264959 9.162609 25 C 4.875794 4.315898 7.250849 5.541421 5.041658 26 C 9.121889 9.147782 2.509695 10.487370 10.513585 27 C 8.121946 7.582210 2.480740 9.420591 8.951293 28 C 10.318890 10.143185 3.778384 11.676317 11.521387 29 C 9.442738 8.750478 3.760200 10.724202 10.108948 30 C 10.468095 9.970487 4.270544 11.789291 11.343148 31 C 11.813773 11.188320 5.698900 13.120287 12.550940 32 H 2.736798 3.854840 4.305785 3.967217 4.821428 33 H 4.135537 4.487623 3.626218 5.466240 5.743154 34 H 2.891641 4.124573 4.784477 4.168019 5.118428 35 H 4.549476 3.838856 4.088704 5.567750 4.988315 36 H 3.349534 3.001205 5.341953 4.130817 3.841545 37 H 4.529242 4.629450 4.294600 5.490625 5.573115 38 H 4.015425 2.894852 4.927241 5.069331 4.214419 39 H 3.351799 1.084167 6.605055 3.866798 2.148245 40 H 2.152433 3.866075 8.649927 1.083436 3.410826 41 H 3.842179 2.165465 8.916694 3.400383 1.084119 42 H 3.673966 4.781596 7.097730 4.359162 5.342798 43 H 7.573625 8.328887 2.219607 8.915838 9.582160 44 H 5.761761 4.863842 7.955447 6.322333 5.494447 45 H 9.240513 9.535759 2.743940 10.609796 10.876845 46 H 7.364930 6.628386 2.668008 8.617192 7.984223 47 H 11.247108 11.170520 4.654011 12.613958 12.548028 48 H 9.786575 8.837208 4.627852 11.012332 10.161222 21 22 23 24 25 21 C 0.000000 22 C 6.868446 0.000000 23 C 5.038954 8.845295 0.000000 24 C 7.822916 2.537246 9.798545 0.000000 25 C 2.089116 7.657114 5.589875 7.950161 0.000000 26 C 8.853432 3.024508 11.096581 1.402835 9.053495 27 C 8.006060 3.774767 9.762046 1.402326 7.782044 28 C 9.896704 4.407602 12.201473 2.424256 9.884086 29 C 9.143588 4.956298 10.996071 2.425097 8.729084 30 C 10.032728 5.215393 12.161050 2.801134 9.740291 31 C 11.261545 6.620126 13.431415 4.229509 10.819972 32 H 4.931499 4.210798 4.840127 5.685581 6.023563 33 H 3.201748 3.816640 6.125734 4.655926 3.870453 34 H 2.644478 4.597116 5.108378 6.051315 4.134327 35 H 6.393943 4.864843 5.724136 4.889815 6.514660 36 H 6.129949 5.779640 4.312897 6.390410 6.560405 37 H 6.991917 4.636517 5.929637 5.351373 7.579337 38 H 3.676400 5.657941 5.116618 5.621721 3.139292 39 H 4.674980 7.272102 3.372335 7.416824 4.261128 40 H 5.010691 8.509393 2.162126 9.980678 6.289788 41 H 5.753877 9.428470 2.144576 9.834634 5.507632 42 H 1.081207 6.935642 5.136471 8.211277 3.148889 43 H 7.604465 1.080658 9.816730 2.947158 8.462697 44 H 3.134863 8.476539 6.176543 8.514316 1.081457 45 H 8.991259 2.727277 11.337931 2.164772 9.417609 46 H 7.415189 4.039692 8.860245 2.146300 7.087191 47 H 10.741293 5.067264 13.189900 3.407412 10.788365 48 H 9.482377 5.898448 11.151855 3.408553 8.844618 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788037 0.000000 29 C 2.789100 1.385310 2.426770 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716451 3.716712 2.451632 2.451594 1.428376 32 H 6.805789 6.137786 8.073126 7.516535 8.388710 33 H 5.719053 4.988094 6.826281 6.224614 7.048944 34 H 7.065546 6.527631 8.289547 7.834830 8.634436 35 H 6.234161 4.667606 7.172188 5.855018 7.014139 36 H 7.690426 6.348982 8.747357 7.589202 8.707685 37 H 6.521840 5.527146 7.615148 6.778791 7.731553 38 H 6.934417 5.295591 7.793309 6.371907 7.552315 39 H 8.799667 7.025538 9.687142 8.101336 9.380782 40 H 11.144418 10.244362 12.382230 11.575420 12.584803 41 H 11.211384 9.492106 12.146079 10.571792 11.859510 42 H 9.173946 8.553775 10.297342 9.747131 10.563085 43 H 2.916551 4.321337 4.252449 5.321101 5.296633 44 H 9.616363 8.197334 10.335450 9.023861 10.067094 45 H 1.084911 3.404010 2.129999 3.873920 3.387607 46 H 3.392540 1.084131 3.872091 2.147038 3.396798 47 H 2.146352 3.872741 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367478 3.256695 0.000000 34 H 9.997072 2.600978 1.779444 0.000000 35 H 8.255027 3.058772 4.260357 4.740988 0.000000 36 H 9.985881 2.497484 4.714733 4.522955 1.776257 37 H 9.039138 2.474509 4.855647 4.871224 1.774290 38 H 8.721139 4.031732 2.594617 3.460807 3.484212 39 H 10.529886 4.314589 4.524901 4.583839 3.535040 40 H 13.942529 4.492529 6.144226 4.648252 6.438461 41 H 13.004212 5.801149 6.596390 6.118806 5.549829 42 H 11.838001 4.892093 3.585268 2.543791 6.827002 43 H 6.630696 5.143455 4.655546 5.377449 5.921671 44 H 11.050390 6.955092 4.764697 5.186525 7.109853 45 H 4.579665 6.838770 5.894898 7.063905 6.708944 46 H 4.595678 5.569970 4.530229 6.041271 3.793515 47 H 2.674454 8.951063 7.700041 9.117624 8.197118 48 H 2.674571 8.045484 6.734176 8.373347 6.062959 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816125 0.000000 39 H 3.159294 4.701276 2.408965 0.000000 40 H 4.934333 6.135770 6.047785 4.950144 0.000000 41 H 4.512619 6.280355 4.763764 2.499238 4.299101 42 H 6.393936 7.165520 4.506857 5.345088 4.649730 43 H 6.815468 5.597753 6.651921 8.332630 9.349347 44 H 7.243796 8.325520 3.662884 4.643122 7.105535 45 H 8.009788 6.750402 7.443821 9.299802 11.177958 46 H 5.506901 4.896118 4.412344 6.015888 9.493049 47 H 9.738055 8.537646 8.813713 10.741152 13.281944 48 H 7.827688 7.179588 6.477148 8.082404 11.921197 41 42 43 44 45 41 H 0.000000 42 H 6.218128 0.000000 43 H 10.473697 7.599166 0.000000 44 H 5.769820 4.166138 9.284382 0.000000 45 H 11.646924 9.189406 2.251007 10.062649 0.000000 46 H 8.477728 8.025185 4.793512 7.478006 4.296687 47 H 13.194817 11.094793 4.700241 11.246265 2.452402 48 H 10.519185 10.173890 6.343588 9.022637 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480055 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758359 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8010655526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3189 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003397 -0.000002084 2 9 0.000000564 -0.000002378 -0.000000488 3 9 0.000000080 0.000001469 0.000000392 4 8 0.000000028 0.000001406 0.000000781 5 7 -0.000000031 -0.000001516 0.000002850 6 7 0.000000161 -0.000000277 -0.000001693 7 7 0.000000022 0.000000184 0.000003506 8 7 -0.000000014 -0.000001439 0.000005742 9 7 -0.000000301 0.000002589 -0.000000856 10 6 0.000000020 0.000000367 -0.000000092 11 6 0.000000095 -0.000000669 -0.000001609 12 6 0.000000336 -0.000001332 0.000001674 13 6 -0.000000115 0.000000455 0.000000329 14 6 -0.000000052 0.000001072 -0.000003022 15 6 0.000000246 -0.000000958 -0.000001676 16 6 -0.000000148 -0.000000851 -0.000000165 17 6 -0.000000545 0.000001997 0.000000435 18 6 0.000000141 -0.000001419 -0.000001718 19 6 0.000000525 -0.000000509 0.000000206 20 6 -0.000000296 0.000002439 0.000000703 21 6 -0.000000010 -0.000001032 0.000004277 22 6 0.000000554 -0.000002696 -0.000001997 23 6 -0.000000764 0.000001121 -0.000000123 24 6 0.000000231 -0.000000423 -0.000001419 25 6 -0.000000493 0.000000306 0.000006007 26 6 0.000000416 -0.000001359 -0.000001587 27 6 -0.000000157 0.000001333 -0.000001384 28 6 0.000000273 -0.000000643 -0.000001338 29 6 -0.000000390 0.000001993 -0.000000740 30 6 -0.000000128 0.000001191 -0.000001392 31 6 -0.000000549 0.000001727 -0.000000320 32 1 0.000000301 -0.000001316 -0.000002124 33 1 0.000000209 -0.000001552 0.000001539 34 1 0.000000316 -0.000002629 0.000000992 35 1 -0.000000267 0.000002137 -0.000002477 36 1 -0.000000143 0.000001669 -0.000002818 37 1 -0.000000018 0.000000791 -0.000004136 38 1 -0.000000503 0.000001673 0.000001873 39 1 -0.000000546 0.000002985 0.000000885 40 1 0.000000203 -0.000001519 -0.000000440 41 1 -0.000000734 0.000003648 0.000000884 42 1 0.000000448 -0.000003166 0.000003621 43 1 0.000000781 -0.000003879 -0.000002276 44 1 -0.000000399 0.000001123 0.000006386 45 1 0.000000563 -0.000002660 -0.000002211 46 1 -0.000000316 0.000001927 -0.000000715 47 1 0.000000304 -0.000001319 -0.000001758 48 1 -0.000000577 0.000003335 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000094 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 38 DE= 3.50D-11 DEPred=-2.72D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00004 0.00169 0.00234 0.00338 0.00397 Eigenvalues --- 0.00557 0.00920 0.01042 0.01378 0.01512 Eigenvalues --- 0.01798 0.01885 0.01898 0.02072 0.02077 Eigenvalues --- 0.02134 0.02141 0.02162 0.02173 0.02181 Eigenvalues --- 0.02183 0.02205 0.02213 0.02217 0.02237 Eigenvalues --- 0.02243 0.02268 0.02276 0.02289 0.02447 Eigenvalues --- 0.02503 0.02531 0.02909 0.03894 0.04690 Eigenvalues --- 0.04852 0.04968 0.05489 0.05573 0.05653 Eigenvalues --- 0.05683 0.05896 0.06359 0.06513 0.07242 Eigenvalues --- 0.07324 0.08066 0.08417 0.09284 0.12353 Eigenvalues --- 0.13411 0.14815 0.14943 0.15809 0.15991 Eigenvalues --- 0.15993 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16024 0.16076 0.16170 0.16622 0.16891 Eigenvalues --- 0.17637 0.18285 0.19324 0.21598 0.21949 Eigenvalues --- 0.22401 0.22541 0.23224 0.23550 0.23831 Eigenvalues --- 0.24173 0.24501 0.24664 0.24851 0.24953 Eigenvalues --- 0.25077 0.25098 0.25797 0.26059 0.26508 Eigenvalues --- 0.28025 0.28200 0.29286 0.30086 0.31458 Eigenvalues --- 0.31918 0.32494 0.33678 0.34391 0.34465 Eigenvalues --- 0.34484 0.34558 0.34769 0.34994 0.35283 Eigenvalues --- 0.35388 0.35404 0.35418 0.35480 0.35536 Eigenvalues --- 0.35576 0.35612 0.35773 0.35897 0.36002 Eigenvalues --- 0.36189 0.40836 0.41808 0.42358 0.42701 Eigenvalues --- 0.43004 0.43947 0.45350 0.45420 0.45839 Eigenvalues --- 0.46625 0.46760 0.47215 0.47600 0.47783 Eigenvalues --- 0.48699 0.48882 0.49411 0.49792 0.51980 Eigenvalues --- 0.53345 0.54208 0.56465 0.57038 0.61358 Eigenvalues --- 0.64037 0.65575 1.25451 Eigenvalue 1 is 3.69D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50617 -0.50600 -0.47448 -0.47432 -0.06700 D104 D86 D4 D111 D5 1 -0.06684 -0.06382 0.05291 0.05082 0.03826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.06522999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94785 R17 2.92113 -0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89774 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06805 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65098 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27391 -0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00001 0.00001 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 0.00000 0.00001 0.00001 1.89600 A25 1.94579 0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90589 A27 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 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0.00001 3.13897 D120 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000605 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-4.628097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750522 -1.702391 2.567280 2 9 0 -3.564855 -1.123754 1.733664 3 9 0 -6.998877 -1.094720 -1.439075 4 8 0 -0.862936 0.286172 -1.253075 5 7 0 -2.130341 2.033786 0.730991 6 7 0 1.549486 -1.022077 0.232219 7 7 0 -1.827239 2.736112 -0.380806 8 7 0 -3.508316 3.733247 0.739271 9 7 0 8.650013 0.932064 -1.676160 10 6 0 -1.553568 -0.210342 -0.135656 11 6 0 -0.885174 -1.562756 0.261354 12 6 0 -1.430509 0.801057 1.026849 13 6 0 -3.029097 -0.453235 -0.475042 14 6 0 -0.803284 -2.512686 -0.934707 15 6 0 0.478638 -1.383544 0.871152 16 6 0 -3.962363 -0.894013 0.463658 17 6 0 -3.506455 -0.242184 -1.770078 18 6 0 2.650074 -0.968132 1.057058 19 6 0 -5.297380 -1.116892 0.171791 20 6 0 -4.837867 -0.452338 -2.114283 21 6 0 -3.134220 2.638684 1.382394 22 6 0 2.402171 -1.305772 2.364527 23 6 0 -5.712309 -0.886647 -1.131019 24 6 0 3.945763 -0.567249 0.491157 25 6 0 -2.683464 3.743241 -0.332591 26 6 0 5.118640 -0.564082 1.260765 27 6 0 4.019884 -0.175540 -0.853310 28 6 0 6.328833 -0.179450 0.709349 29 6 0 5.225192 0.210729 -1.416437 30 6 0 6.388977 0.211434 -0.636095 31 6 0 7.635416 0.608639 -1.209570 32 1 0 -1.527608 -2.010150 1.026048 33 1 0 -0.372823 1.031066 1.179157 34 1 0 -1.846745 0.399814 1.950838 35 1 0 -0.147282 -2.099138 -1.702116 36 1 0 -1.794216 -2.673836 -1.366831 37 1 0 -0.404487 -3.479748 -0.617744 38 1 0 -1.062266 1.240258 -1.313428 39 1 0 -2.799478 0.089490 -2.522137 40 1 0 -5.985151 -1.457777 0.936385 41 1 0 -5.196054 -0.285459 -3.123822 42 1 0 -3.547722 2.257628 2.305877 43 1 0 3.084933 -1.341300 3.201423 44 1 0 -2.703783 4.507603 -1.097370 45 1 0 5.093426 -0.868537 2.301775 46 1 0 3.113904 -0.178099 -1.448736 47 1 0 7.229951 -0.181394 1.313157 48 1 0 5.271644 0.513034 -2.457279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433082 0.000000 3 F 8.744903 4.675426 0.000000 4 O 4.599211 4.267185 6.292156 0.000000 5 N 5.062643 3.610158 6.180564 2.932063 0.000000 6 N 2.560016 5.331150 8.710511 3.120480 4.809179 7 N 5.919153 4.731686 6.522350 2.773615 1.349528 8 N 7.143212 4.958071 6.343380 4.780147 2.187932 9 N 9.346073 12.847423 15.781375 9.544232 11.100640 10 C 3.852389 2.893778 5.668546 1.404324 2.473835 11 C 2.830600 3.088869 6.363008 2.390089 3.834856 12 C 3.660201 2.959716 6.378203 2.405265 1.448075 13 C 5.010153 2.369601 4.135216 2.417501 2.906467 14 C 3.915968 4.083578 6.375765 2.817539 5.020562 15 C 1.747122 4.142614 7.831589 3.016640 4.301693 16 C 5.223982 1.350447 3.589023 3.734496 3.464070 17 C 6.250339 3.613417 3.610178 2.744931 3.650901 18 C 2.535391 6.253588 9.967395 4.387623 5.654220 19 C 6.531333 2.332625 2.343175 4.864476 4.502179 20 C 7.396605 4.108291 2.353407 4.133661 4.648343 21 C 5.944755 3.803259 6.069149 4.199851 1.340895 22 C 1.710661 6.003043 10.143551 5.126622 5.862146 23 C 7.490730 3.588061 1.339198 4.990673 4.982620 24 C 3.975977 7.633014 11.126057 5.185967 6.613769 25 C 7.060907 5.360400 6.576698 4.014092 2.087914 26 C 4.699275 8.714353 12.425978 6.543820 7.718634 27 C 4.971965 8.069685 11.072538 4.920867 6.724315 28 C 6.073616 9.991296 13.530754 7.469234 8.743942 29 C 6.289094 9.432333 12.293598 6.090787 7.876475 30 C 6.761399 10.318782 13.475364 7.278496 8.818655 31 C 8.185793 11.709392 14.734877 8.504579 10.058172 32 H 2.767669 2.331694 6.070389 3.302920 4.099240 33 H 3.265054 3.890989 7.434964 2.590528 2.072480 34 H 3.397802 2.306584 6.345834 3.353484 2.058718 35 H 4.380777 4.943254 6.929819 2.530514 5.189759 36 H 4.785043 3.892426 5.439422 3.105136 5.164837 37 H 3.825889 4.589962 7.060377 3.846554 5.932683 38 H 5.196660 4.597420 6.380538 0.976553 2.439287 39 H 6.458754 4.491058 4.495590 2.323660 3.848490 40 H 6.934620 2.570031 2.608113 5.837138 5.205070 41 H 8.352132 5.192178 2.596815 4.754195 5.443994 42 H 5.850212 3.429499 6.096996 4.874511 2.130572 43 H 2.445812 6.813320 11.103073 6.170648 6.685307 44 H 7.995368 6.361475 7.067575 4.607976 3.129138 45 H 4.430194 8.680652 12.659735 7.031967 7.941892 46 H 4.902798 7.458402 10.154242 4.008627 6.094732 47 H 6.772684 10.844017 14.521311 8.502881 9.636442 48 H 7.113005 9.915986 12.417217 6.255769 8.201654 6 7 8 9 10 6 N 0.000000 7 N 5.089406 0.000000 8 N 6.960716 2.252747 0.000000 9 N 7.607763 10.710057 12.708496 0.000000 10 C 3.228497 2.969274 4.487586 10.382259 0.000000 11 C 2.494144 4.447485 5.929327 10.044793 1.559933 12 C 3.582684 2.425557 3.605235 10.437449 1.545797 13 C 4.667679 3.409586 4.385298 11.822155 1.533416 14 C 3.019795 5.376353 7.009357 10.088651 2.549941 15 C 1.298311 4.884263 6.488046 8.866916 2.553414 16 C 5.518193 4.295310 4.657645 12.922283 2.574661 17 C 5.493630 3.690541 4.701158 12.213411 2.546786 18 C 1.376431 5.986251 7.754335 6.861522 4.434797 19 C 6.847790 5.214680 5.200638 14.217697 3.864258 20 C 6.828540 4.715404 5.237327 13.565818 3.841894 21 C 6.054848 2.196945 1.323488 12.293716 3.594425 22 C 2.313934 6.462320 7.935176 7.769851 4.806116 23 C 7.389887 5.364790 5.449678 14.487276 4.329348 24 C 2.452765 6.708208 8.609245 5.392140 5.546433 25 C 6.398838 1.322783 1.352541 11.753960 4.116584 26 C 3.742529 7.863286 9.652117 4.830587 6.825942 27 C 2.828050 6.549032 8.630685 4.831351 5.619574 28 C 4.876457 8.729860 10.586765 3.509130 7.927625 29 C 4.212919 7.562199 9.660712 3.509584 6.911533 30 C 5.069141 8.599149 10.594867 2.591008 7.969464 31 C 6.463476 9.734208 11.736435 1.162634 9.287704 32 H 3.327906 4.959437 6.082109 10.933549 2.142320 33 H 2.967720 2.730566 4.162523 9.464364 2.159627 34 H 4.063226 3.300792 3.916693 11.118467 2.193559 35 H 2.789397 5.286563 7.160560 9.304905 2.828248 36 H 4.057785 5.499170 6.958772 11.053512 2.764508 37 H 3.252783 6.381009 7.968848 10.127601 3.498830 38 H 3.785292 1.921599 4.051139 9.723935 1.932037 39 H 5.266455 3.540502 4.941275 11.511578 2.708779 40 H 7.580003 6.050779 5.755023 15.057382 4.726975 41 H 7.570201 5.291781 5.824254 13.974679 4.711951 42 H 6.406095 3.226031 2.152500 12.899553 4.003574 43 H 3.357927 7.320320 8.676644 7.741389 5.825020 44 H 7.101793 2.102374 2.149453 11.917557 4.950444 45 H 4.106841 8.251383 9.879665 5.631646 7.110332 46 H 2.446490 5.835066 7.996237 5.650901 4.848765 47 H 5.843188 9.665093 11.443956 3.491759 8.902253 48 H 4.841944 7.723208 9.883086 3.492722 7.245462 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523831 2.526739 0.000000 14 C 1.529587 3.901539 3.067063 0.000000 15 C 1.504644 2.905437 3.870648 2.485842 0.000000 16 C 3.155509 3.098505 1.395145 3.815142 4.486444 17 C 3.569558 3.636029 1.396257 3.627694 4.915259 18 C 3.672153 4.447707 5.904696 4.275332 2.218618 19 C 4.435582 4.400267 2.450294 4.834199 5.824311 20 C 4.743466 4.800813 2.441058 4.681271 6.168079 21 C 4.895615 2.530992 3.608474 6.110552 5.430694 22 C 3.911012 4.573570 6.187782 4.755684 2.436431 23 C 5.069226 5.083163 2.796029 5.175043 6.525597 24 C 4.937792 5.573466 7.042386 5.326468 3.582135 25 C 5.633846 3.474826 4.213094 6.560049 6.142622 26 C 6.167816 6.694003 8.331322 6.609564 4.727889 27 C 5.217896 5.847694 7.064584 5.360208 4.119887 28 C 7.359085 7.827489 9.436557 7.682057 5.975015 29 C 6.580030 7.114526 8.334288 6.632614 5.504957 30 C 7.540984 8.016071 9.442873 7.696663 6.304591 31 C 8.915100 9.339678 10.742390 9.001659 7.714769 32 H 1.094367 2.812883 2.632817 2.149825 2.107522 33 H 2.798711 1.093070 3.463426 4.148723 2.578797 34 H 2.762364 1.089956 2.830290 4.230584 3.123058 35 H 2.165042 4.183904 3.538300 1.090999 2.743275 36 H 2.170678 4.235194 2.692821 1.092999 3.440826 37 H 2.163038 4.699223 4.008581 1.093029 2.718601 38 H 3.219967 2.409439 2.727496 3.780885 3.745813 39 H 3.760625 3.869846 2.130229 3.643631 4.942700 40 H 5.145528 5.084809 3.426293 5.609418 6.464544 41 H 5.628019 5.708583 3.426352 5.389731 7.026218 42 H 5.085722 2.870558 3.918068 6.386644 5.614993 43 H 4.945179 5.450475 7.189327 5.796374 3.496387 44 H 6.480951 4.457804 5.010293 7.274807 6.979147 45 H 6.355227 6.853809 8.594101 6.924538 4.858825 46 H 4.564461 5.266779 6.225773 4.588996 3.712089 47 H 8.298777 8.720708 10.417275 8.661448 6.871736 48 H 7.043172 7.559163 8.588669 6.955426 6.135826 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639424 6.813410 0.000000 19 C 1.384606 2.782693 7.997992 0.000000 20 C 2.758146 1.391150 8.148173 2.424648 0.000000 21 C 3.742973 4.286729 6.824444 4.499909 4.968258 22 C 6.655084 7.289585 1.372928 8.007925 8.556065 23 C 2.367564 2.385271 8.644291 1.386539 1.385670 24 C 7.914922 7.794511 1.469612 9.264977 9.162624 25 C 4.875830 4.315935 7.250847 5.541467 5.041702 26 C 9.121889 9.147781 2.509695 10.487371 10.513585 27 C 8.122000 7.582262 2.480743 9.420637 8.951337 28 C 10.318900 10.143195 3.778384 11.676327 11.521396 29 C 9.442795 8.750535 3.760202 10.724252 10.108996 30 C 10.468129 9.970520 4.270543 11.789321 11.343177 31 C 11.813811 11.188358 5.698897 13.120321 12.550974 32 H 2.736800 3.854849 4.305786 3.967222 4.821439 33 H 4.135538 4.487628 3.626239 5.466240 5.743158 34 H 2.891632 4.124563 4.784506 4.168009 5.118417 35 H 4.549478 3.838872 4.088694 5.567751 4.988329 36 H 3.349525 3.001216 5.341946 4.130810 3.841555 37 H 4.529231 4.629460 4.294593 5.490616 5.573124 38 H 4.015435 2.894862 4.927236 5.069342 4.214430 39 H 3.351799 1.084167 6.605060 3.866798 2.148244 40 H 2.152434 3.866075 8.649939 1.083436 3.410827 41 H 3.842180 2.165465 8.916700 3.400384 1.084119 42 H 3.674036 4.781649 7.097729 4.359244 5.342864 43 H 7.573626 8.328883 2.219607 8.915841 9.582158 44 H 5.761795 4.863877 7.955440 6.322377 5.494491 45 H 9.240489 9.535736 2.743940 10.609777 10.876827 46 H 7.365008 6.628464 2.668013 8.617259 7.984287 47 H 11.247105 11.170517 4.654010 12.613957 12.548027 48 H 9.786651 8.837286 4.627855 11.012399 10.161289 21 22 23 24 25 21 C 0.000000 22 C 6.868402 0.000000 23 C 5.039022 8.845298 0.000000 24 C 7.822945 2.537244 9.798561 0.000000 25 C 2.089114 7.657066 5.589924 7.950190 0.000000 26 C 8.853373 3.024499 11.096582 1.402836 9.053432 27 C 8.006213 3.774771 9.762089 1.402327 7.782215 28 C 9.896679 4.407594 12.201483 2.424257 9.884060 29 C 9.143751 4.956300 10.996118 2.425099 8.729272 30 C 10.032803 5.215388 12.161079 2.801132 9.740378 31 C 11.261635 6.620119 13.431448 4.229506 10.820078 32 H 4.931515 4.210800 4.840136 5.685583 6.023570 33 H 3.201727 3.816609 6.125736 4.655978 3.870443 34 H 2.644478 4.597113 5.108367 6.051365 4.134325 35 H 6.393979 4.864846 5.724143 4.889800 6.514691 36 H 6.129985 5.779645 4.312899 6.390398 6.560433 37 H 6.991939 4.636533 5.929637 5.351354 7.579355 38 H 3.676418 5.657910 5.116629 5.621739 3.139307 39 H 4.675020 7.272097 3.372334 7.416840 4.261158 40 H 5.010761 8.509399 2.162126 9.980697 6.289834 41 H 5.753934 9.428470 2.144577 9.834648 5.507677 42 H 1.081207 6.935596 5.136550 8.211300 3.148888 43 H 7.604408 1.080658 9.816732 2.947155 8.462636 44 H 3.134862 8.476487 6.176592 8.514340 1.081457 45 H 8.991108 2.727263 11.337914 2.164773 9.417451 46 H 7.415432 4.039701 8.860306 2.146301 7.087465 47 H 10.741214 5.067254 13.189900 3.407413 10.788282 48 H 9.482617 5.898452 11.151918 3.408554 8.844901 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789103 1.385309 2.426774 0.000000 30 C 2.411071 2.410297 1.402366 1.401189 0.000000 31 C 3.716448 3.716708 2.451630 2.451592 1.428374 32 H 6.805793 6.137789 8.073130 7.516538 8.388711 33 H 5.719031 4.988256 6.826292 6.224775 7.049034 34 H 7.065542 6.527757 8.289567 7.834959 8.634514 35 H 6.234180 4.667545 7.172199 5.854961 7.014116 36 H 7.690443 6.348933 8.747366 7.589155 8.707664 37 H 6.521874 5.527056 7.615165 6.778703 7.731515 38 H 6.934386 5.295701 7.793301 6.372022 7.552369 39 H 8.799665 7.025591 9.687151 8.101394 9.380817 40 H 11.144420 10.244407 12.382240 11.575468 12.584833 41 H 11.211385 9.492146 12.146089 10.571837 11.859538 42 H 9.173884 8.553914 10.297310 9.747278 10.563148 43 H 2.916536 4.321341 4.252436 5.321103 5.296625 44 H 9.616293 8.197506 10.335418 9.024055 10.067181 45 H 1.084910 3.404012 2.129998 3.873923 3.387606 46 H 3.392542 1.084130 3.872092 2.147036 3.396796 47 H 2.146352 3.872743 1.084712 3.409326 2.158966 48 H 3.873943 2.147964 3.409504 1.084849 2.157801 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367577 3.256680 0.000000 34 H 9.997157 2.600964 1.779443 0.000000 35 H 8.255000 3.058774 4.260373 4.740992 0.000000 36 H 9.985856 2.497484 4.714734 4.522943 1.776257 37 H 9.039093 2.474504 4.855647 4.871214 1.774290 38 H 8.721203 4.031729 2.594624 3.460807 3.484227 39 H 10.529926 4.314598 4.524909 4.583831 3.535062 40 H 13.942562 4.492533 6.144226 4.648244 6.438459 41 H 13.004245 5.801162 6.596395 6.118795 5.549845 42 H 11.838078 4.892111 3.585239 2.543786 6.827035 43 H 6.630687 5.143457 4.655508 5.377442 5.921675 44 H 11.050500 6.955098 4.764688 5.186522 7.109883 45 H 4.579661 6.838775 5.894797 7.063840 6.708989 46 H 4.595674 5.569973 4.530471 6.041451 3.793406 47 H 2.674454 8.951068 7.700012 9.117611 8.197144 48 H 2.674572 8.045486 6.734391 8.373515 6.062876 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982303 4.816130 0.000000 39 H 3.159312 4.701293 2.408973 0.000000 40 H 4.934322 6.135756 6.047797 4.950144 0.000000 41 H 4.512634 6.280369 4.763775 2.499238 4.299102 42 H 6.393973 7.165540 4.506873 5.345130 4.649817 43 H 6.815475 5.597772 6.651885 8.332622 9.349353 44 H 7.243823 8.325538 3.662895 4.643150 7.105581 45 H 8.009831 6.750486 7.443739 9.299778 11.177941 46 H 5.506819 4.895969 4.412533 6.015969 9.493113 47 H 9.738080 8.537690 8.813677 10.741150 13.281944 48 H 7.827617 7.179461 6.477319 8.082487 11.921261 41 42 43 44 45 41 H 0.000000 42 H 6.218192 0.000000 43 H 10.473695 7.599106 0.000000 44 H 5.769867 4.166138 9.284316 0.000000 45 H 11.646909 9.189253 2.250981 10.062481 0.000000 46 H 8.477786 8.025407 4.793522 7.478286 4.296689 47 H 13.194818 11.094709 4.700223 11.246173 2.452401 48 H 10.519248 10.174108 6.343592 9.022936 4.958739 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480053 4.305042 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758355 0.0624454 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7972536332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000003 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3327 2999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2077 123. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000003021 -0.000002970 2 9 0.000000761 -0.000002475 -0.000000271 3 9 -0.000000144 0.000001500 0.000000424 4 8 0.000000009 0.000001941 0.000001150 5 7 0.000000364 -0.000000842 0.000003713 6 7 0.000000102 -0.000000422 -0.000000432 7 7 -0.000000716 0.000000651 0.000004666 8 7 0.000001006 -0.000002067 0.000005098 9 7 -0.000001548 0.000002076 0.000000179 10 6 -0.000000256 -0.000000723 0.000000568 11 6 0.000000225 0.000000238 -0.000002699 12 6 -0.000000083 -0.000001206 0.000000987 13 6 0.000000091 0.000000656 -0.000000690 14 6 -0.000000160 0.000001255 -0.000002785 15 6 0.000000852 -0.000001496 -0.000001355 16 6 0.000000308 -0.000000757 -0.000000071 17 6 0.000000231 0.000001965 0.000001282 18 6 0.000000052 -0.000000734 -0.000002163 19 6 -0.000000209 -0.000000386 -0.000000646 20 6 -0.000000911 0.000002089 0.000000862 21 6 0.000000359 -0.000002140 0.000003642 22 6 0.000000917 -0.000003084 -0.000001929 23 6 -0.000000187 0.000001081 0.000000167 24 6 0.000000482 -0.000000495 -0.000001770 25 6 -0.000000742 0.000000826 0.000004906 26 6 0.000000082 -0.000001005 -0.000002752 27 6 -0.000000427 0.000000995 -0.000000208 28 6 -0.000000926 -0.000000646 -0.000002143 29 6 0.000000029 0.000001800 0.000000281 30 6 -0.000000231 0.000000938 -0.000000587 31 6 0.000001652 0.000002706 -0.000002326 32 1 0.000000196 -0.000001747 -0.000001621 33 1 0.000000317 -0.000001695 0.000001256 34 1 0.000000227 -0.000002649 0.000001274 35 1 -0.000000385 0.000002261 -0.000002192 36 1 -0.000000455 0.000001598 -0.000003011 37 1 0.000000132 0.000000556 -0.000004254 38 1 -0.000000726 0.000001472 0.000001641 39 1 -0.000000404 0.000003069 0.000000893 40 1 0.000000365 -0.000001469 -0.000000481 41 1 -0.000000627 0.000003663 0.000001070 42 1 0.000000221 -0.000002943 0.000004081 43 1 0.000000718 -0.000003940 -0.000002392 44 1 -0.000000587 0.000001445 0.000006414 45 1 0.000000580 -0.000002853 -0.000001747 46 1 -0.000000690 0.000001864 -0.000000765 47 1 0.000000504 -0.000001250 -0.000001881 48 1 -0.000000368 0.000003401 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001437 RMS 0.000000311 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 30 33 34 35 37 38 39 DE= 4.32D-11 DEPred=-4.63D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00012 0.00157 0.00218 0.00334 0.00357 Eigenvalues --- 0.00562 0.00970 0.01190 0.01383 0.01508 Eigenvalues --- 0.01803 0.01885 0.01944 0.02072 0.02078 Eigenvalues --- 0.02134 0.02141 0.02161 0.02172 0.02181 Eigenvalues --- 0.02184 0.02207 0.02214 0.02218 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02291 0.02453 Eigenvalues --- 0.02503 0.02529 0.02915 0.03869 0.04798 Eigenvalues --- 0.04851 0.04940 0.05497 0.05611 0.05683 Eigenvalues --- 0.05689 0.05868 0.06344 0.06546 0.07303 Eigenvalues --- 0.07462 0.08023 0.08729 0.09310 0.12387 Eigenvalues --- 0.14154 0.14605 0.15456 0.15914 0.15992 Eigenvalues --- 0.15997 0.16002 0.16004 0.16006 0.16019 Eigenvalues --- 0.16047 0.16080 0.16176 0.16652 0.16960 Eigenvalues --- 0.17795 0.18541 0.20140 0.21549 0.21964 Eigenvalues --- 0.22511 0.22764 0.23212 0.23665 0.23924 Eigenvalues --- 0.24163 0.24511 0.24659 0.24902 0.25001 Eigenvalues --- 0.25070 0.25326 0.25863 0.26245 0.26704 Eigenvalues --- 0.28046 0.28464 0.29264 0.30254 0.31827 Eigenvalues --- 0.31979 0.33110 0.33707 0.34453 0.34486 Eigenvalues --- 0.34539 0.34568 0.34809 0.35121 0.35291 Eigenvalues --- 0.35399 0.35405 0.35435 0.35483 0.35540 Eigenvalues --- 0.35599 0.35621 0.35763 0.35949 0.36017 Eigenvalues --- 0.36278 0.41178 0.41903 0.42459 0.42775 Eigenvalues --- 0.42874 0.44191 0.45277 0.45549 0.46198 Eigenvalues --- 0.46634 0.46793 0.47507 0.47601 0.47801 Eigenvalues --- 0.48741 0.48893 0.49732 0.50006 0.52093 Eigenvalues --- 0.53192 0.54218 0.56233 0.57164 0.61434 Eigenvalues --- 0.63930 0.65308 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.84673976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21712166D-04 Quartic linear search produced a step of -0.64642. Iteration 1 RMS(Cart)= 0.00008586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55197 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73647 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94785 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65098 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 0.00000 0.00000 -0.00001 -0.00001 1.86943 A3 2.09764 0.00000 -0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27391 0.00000 -0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00001 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91956 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 0.00000 0.00000 -0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89600 -0.00000 -0.00000 -0.00000 -0.00001 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90589 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02986 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 -0.00000 0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 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D46 -3.04304 -0.00000 0.00001 0.00001 0.00001 -3.04302 D47 1.13917 -0.00000 0.00001 0.00001 0.00001 1.13918 D48 -3.09459 0.00000 0.00000 0.00001 0.00002 -3.09457 D49 0.05131 0.00000 0.00001 0.00001 0.00002 0.05133 D50 1.12798 0.00000 0.00001 0.00001 0.00002 1.12799 D51 -2.00931 0.00000 0.00001 0.00002 0.00002 -2.00929 D52 -0.98491 -0.00000 0.00000 0.00001 0.00001 -0.98490 D53 2.16099 -0.00000 0.00000 0.00001 0.00002 2.16101 D54 1.12659 0.00000 -0.00000 0.00000 -0.00000 1.12659 D55 -0.97590 0.00000 -0.00000 0.00000 -0.00000 -0.97591 D56 -3.06480 -0.00000 -0.00001 0.00000 -0.00000 -3.06481 D57 -1.06910 -0.00000 -0.00001 0.00000 -0.00001 -1.06910 D58 3.11159 -0.00000 -0.00000 0.00000 -0.00000 3.11159 D59 1.02269 -0.00000 -0.00001 -0.00000 -0.00001 1.02269 D60 -3.11737 0.00000 -0.00000 0.00000 -0.00000 -3.11738 D61 1.06332 0.00000 -0.00000 0.00000 -0.00000 1.06332 D62 -1.02558 -0.00000 -0.00000 0.00000 -0.00000 -1.02559 D63 1.92295 0.00000 0.00003 -0.00000 0.00002 1.92297 D64 -1.24652 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3.13806 D101 -3.13857 0.00000 0.00001 0.00000 0.00001 -3.13856 D102 0.00771 0.00000 0.00001 0.00001 0.00002 0.00774 D103 0.00258 -0.00000 0.00000 0.00000 0.00001 0.00258 D104 -3.13432 0.00000 0.00001 0.00001 0.00002 -3.13430 D105 3.13917 -0.00000 -0.00000 -0.00000 -0.00001 3.13916 D106 -0.00081 -0.00000 -0.00000 -0.00000 -0.00001 -0.00082 D107 -0.00199 -0.00000 -0.00000 -0.00000 -0.00001 -0.00199 D108 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D109 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13557 -0.00000 -0.00001 -0.00001 -0.00001 3.13556 D112 -0.00378 -0.00000 -0.00001 -0.00000 -0.00001 -0.00379 D113 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D114 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13897 -0.00000 -0.00000 -0.00000 -0.00001 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00001 -0.00185 D121 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-9.361457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750521 -1.702414 2.567295 2 9 0 -3.564851 -1.123682 1.733684 3 9 0 -6.998867 -1.094720 -1.439062 4 8 0 -0.862918 0.286149 -1.253081 5 7 0 -2.130327 2.033797 0.730955 6 7 0 1.549485 -1.022083 0.232241 7 7 0 -1.827272 2.736086 -0.380878 8 7 0 -3.508310 3.733249 0.739227 9 7 0 8.649984 0.932135 -1.676146 10 6 0 -1.553557 -0.210346 -0.135657 11 6 0 -0.885175 -1.562759 0.261370 12 6 0 -1.430487 0.801074 1.026829 13 6 0 -3.029085 -0.453234 -0.475041 14 6 0 -0.803292 -2.512703 -0.934680 15 6 0 0.478636 -1.383554 0.871171 16 6 0 -3.962356 -0.893977 0.463671 17 6 0 -3.506437 -0.242223 -1.770085 18 6 0 2.650075 -0.968149 1.057077 19 6 0 -5.297374 -1.116854 0.171807 20 6 0 -4.837850 -0.452379 -2.114287 21 6 0 -3.134185 2.638712 1.382375 22 6 0 2.402173 -1.305800 2.364543 23 6 0 -5.712297 -0.886648 -1.131010 24 6 0 3.945759 -0.567259 0.491172 25 6 0 -2.683501 3.743212 -0.332667 26 6 0 5.118667 -0.564232 1.260732 27 6 0 4.019843 -0.175398 -0.853251 28 6 0 6.328852 -0.179580 0.709314 29 6 0 5.225143 0.210893 -1.416379 30 6 0 6.388960 0.211464 -0.636085 31 6 0 7.635391 0.608692 -1.209562 32 1 0 -1.527614 -2.010139 1.026069 33 1 0 -0.372799 1.031085 1.179118 34 1 0 -1.846713 0.399851 1.950831 35 1 0 -0.147287 -2.099163 -1.702092 36 1 0 -1.794225 -2.673850 -1.366803 37 1 0 -0.404499 -3.479764 -0.617708 38 1 0 -1.062289 1.240224 -1.313476 39 1 0 -2.799456 0.089421 -2.522154 40 1 0 -5.985150 -1.457709 0.936410 41 1 0 -5.196033 -0.285530 -3.123831 42 1 0 -3.547650 2.257689 2.305888 43 1 0 3.084935 -1.341327 3.201439 44 1 0 -2.703855 4.507548 -1.097471 45 1 0 5.093485 -0.868823 2.301704 46 1 0 3.113838 -0.177854 -1.448640 47 1 0 7.229995 -0.181634 1.313084 48 1 0 5.271566 0.513320 -2.457187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433088 0.000000 3 F 8.744895 4.675427 0.000000 4 O 4.599222 4.267180 6.292158 0.000000 5 N 5.062677 3.610124 6.180556 2.932065 0.000000 6 N 2.560013 5.331142 8.710502 3.120471 4.809172 7 N 5.919207 4.731634 6.522287 2.773610 1.349528 8 N 7.143242 4.958016 6.343360 4.780156 2.187931 9 N 9.346077 12.847394 15.781346 9.544192 11.100582 10 C 3.852400 2.893773 5.668543 1.404324 2.473835 11 C 2.830599 3.088876 6.362999 2.390088 3.834857 12 C 3.660230 2.959702 6.378205 2.405260 1.448076 13 C 5.010157 2.369601 4.135216 2.417501 2.906461 14 C 3.915958 4.083596 6.375753 2.817535 5.020561 15 C 1.747120 4.142614 7.831580 3.016641 4.301702 16 C 5.223985 1.350447 3.589023 3.734495 3.464048 17 C 6.250337 3.613416 3.610179 2.744934 3.650911 18 C 2.535391 6.253582 9.967386 4.387620 5.654227 19 C 6.531331 2.332626 2.343174 4.864476 4.502159 20 C 7.396599 4.108291 2.353407 4.133664 4.648350 21 C 5.944775 3.803223 6.069167 4.199862 1.340895 22 C 1.710662 6.003043 10.143545 5.126629 5.862173 23 C 7.490725 3.588061 1.339198 4.990675 4.982613 24 C 3.975978 7.633000 11.126043 5.185952 6.613759 25 C 7.060958 5.360339 6.576631 4.014096 2.087916 26 C 4.699283 8.714365 12.425978 6.543835 7.718701 27 C 4.971959 8.069638 11.072501 4.920797 6.724199 28 C 6.073623 9.991298 13.530746 7.469235 8.743982 29 C 6.289089 9.432284 12.293557 6.090716 7.876355 30 C 6.761402 10.318758 13.475340 7.278461 8.818614 31 C 8.185798 11.709365 14.734849 8.504539 10.058120 32 H 2.767665 2.331707 6.070376 3.302921 4.099241 33 H 3.265103 3.890985 7.434964 2.590510 2.072484 34 H 3.397818 2.306578 6.345849 3.353481 2.058717 35 H 4.380769 4.943264 6.929807 2.530504 5.189752 36 H 4.785034 3.892449 5.439408 3.105134 5.164833 37 H 3.825871 4.589988 7.060363 3.846550 5.932684 38 H 5.196709 4.597396 6.380493 0.976553 2.439296 39 H 6.458753 4.491058 4.495590 2.323666 3.848513 40 H 6.934618 2.570032 2.608112 5.837137 5.205044 41 H 8.352124 5.192178 2.596815 4.754198 5.444007 42 H 5.850216 3.429488 6.097064 4.874528 2.130574 43 H 2.445815 6.813319 11.103068 6.170654 6.685335 44 H 7.995427 6.361407 7.067476 4.607980 3.129140 45 H 4.430209 8.680690 12.659752 7.032013 7.942035 46 H 4.902782 7.458328 10.154187 4.008507 6.094531 47 H 6.772695 10.844034 14.521313 8.502898 9.636527 48 H 7.112998 9.915918 12.417161 6.255667 8.201471 6 7 8 9 10 6 N 0.000000 7 N 5.089424 0.000000 8 N 6.960712 2.252745 0.000000 9 N 7.607760 10.710035 12.708438 0.000000 10 C 3.228487 2.969261 4.487586 10.382226 0.000000 11 C 2.494143 4.447482 5.929324 10.044786 1.559931 12 C 3.582667 2.425561 3.605234 10.437392 1.545798 13 C 4.667669 3.409543 4.385287 11.822122 1.533415 14 C 3.019803 5.376338 7.009351 10.088662 2.549938 15 C 1.298310 4.884288 6.488053 8.866914 2.553415 16 C 5.518184 4.295253 4.657608 12.922253 2.574657 17 C 5.493618 3.690503 4.701173 12.213375 2.546785 18 C 1.376430 5.986293 7.754346 6.861523 4.434793 19 C 6.847782 5.214616 5.200598 14.217669 3.864255 20 C 6.828528 4.715357 5.237337 13.565785 3.841893 21 C 6.054832 2.196944 1.323488 12.293640 3.594431 22 C 2.313932 6.462382 7.935205 7.769857 4.806123 23 C 7.389877 5.364730 5.449661 14.487246 4.329346 24 C 2.452762 6.708237 8.609242 5.392142 5.546420 25 C 6.398853 1.322783 1.352540 11.753934 4.116577 26 C 3.742524 7.863399 9.652204 4.830587 6.825958 27 C 2.828045 6.548941 8.630562 4.831356 5.619515 28 C 4.876450 8.729948 10.586827 3.509129 7.927629 29 C 4.212914 7.562104 9.660582 3.509588 6.911473 30 C 5.069137 8.599146 10.594829 2.591009 7.969436 31 C 6.463473 9.734193 11.736384 1.162633 9.287672 32 H 3.327905 4.959430 6.082101 10.933547 2.142320 33 H 2.967700 2.730588 4.162527 9.464298 2.159623 34 H 4.063201 3.300794 3.916687 11.118406 2.193561 35 H 2.789405 5.286548 7.160555 9.304915 2.828240 36 H 4.057792 5.499141 6.958763 11.053522 2.764507 37 H 3.252793 6.381000 7.968844 10.127627 3.498829 38 H 3.785319 1.921599 4.051146 9.723924 1.932034 39 H 5.266442 3.540486 4.941312 11.511541 2.708781 40 H 7.579996 6.050711 5.754968 15.057355 4.726971 41 H 7.570187 5.291739 5.824278 13.974644 4.711950 42 H 6.406068 3.226031 2.152499 12.899457 4.003592 43 H 3.357925 7.320387 8.676675 7.741398 5.825026 44 H 7.101820 2.102375 2.149452 11.917555 4.950434 45 H 4.106836 8.251575 9.879843 5.631645 7.110379 46 H 2.446484 5.834872 7.996020 5.650908 4.848665 47 H 5.843182 9.665231 11.444074 3.491754 8.902273 48 H 4.841939 7.723033 9.882875 3.492727 7.245377 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155509 3.098500 1.395145 3.815147 4.486441 17 C 3.569543 3.636037 1.396256 3.627668 4.915250 18 C 3.672152 4.447702 5.904691 4.275334 2.218618 19 C 4.435578 4.400265 2.450294 4.834200 5.824306 20 C 4.743451 4.800820 2.441057 4.681246 6.168069 21 C 4.895616 2.530990 3.608486 6.110555 5.430694 22 C 3.911013 4.573585 6.187784 4.755680 2.436431 23 C 5.069217 5.083166 2.796028 5.175030 6.525589 24 C 4.937788 5.573445 7.042373 5.326470 3.582132 25 C 5.633842 3.474830 4.213058 6.560036 6.142643 26 C 6.167812 6.694042 8.331332 6.609536 4.727889 27 C 5.217888 5.847589 7.064533 5.360247 4.119880 28 C 7.359078 7.827506 9.436555 7.682035 5.975013 29 C 6.580021 7.114422 8.334234 6.632649 5.504950 30 C 7.540977 8.016026 9.442845 7.696669 6.304588 31 C 8.915093 9.339625 10.742358 9.001668 7.714767 32 H 1.094368 2.812891 2.632812 2.149825 2.107521 33 H 2.798717 1.093070 3.463423 4.148722 2.578808 34 H 2.762366 1.089956 2.830302 4.230587 3.123051 35 H 2.165039 4.183897 3.538290 1.090999 2.743276 36 H 2.170679 4.235196 2.692816 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219973 2.409450 2.727464 3.780876 3.745844 39 H 3.760609 3.869858 2.130229 3.643596 4.942691 40 H 5.145528 5.084803 3.426293 5.609424 6.464541 41 H 5.628001 5.708592 3.426351 5.389699 7.026206 42 H 5.085730 2.870557 3.918109 6.386660 5.614984 43 H 4.945180 5.450490 7.189329 5.796370 3.496387 44 H 6.480947 4.457809 5.010245 7.274790 6.979175 45 H 6.355225 6.853910 8.594136 6.924485 4.858827 46 H 4.564449 5.266606 6.225691 4.589071 3.712078 47 H 8.298771 8.720758 10.417288 8.661410 6.871735 48 H 7.043161 7.559014 8.588593 6.955483 6.135819 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813402 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148164 2.424647 0.000000 21 C 3.742963 4.286766 6.824436 4.499905 4.968296 22 C 6.655084 7.289583 1.372928 8.007922 8.556061 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914909 7.794495 1.469611 9.264964 9.162609 25 C 4.875771 4.315911 7.250885 5.541396 5.041664 26 C 9.121898 9.147785 2.509696 10.487377 10.513586 27 C 8.121954 7.582212 2.480740 9.420596 8.951293 28 C 10.318899 10.143188 3.778384 11.676324 11.521388 29 C 9.442747 8.750481 3.760200 10.724207 10.108948 30 C 10.468104 9.970490 4.270544 11.789297 11.343149 31 C 11.813783 11.188323 5.698900 13.120294 12.550942 32 H 2.736801 3.854834 4.305785 3.967218 4.821422 33 H 4.135535 4.487627 3.626236 5.466239 5.743158 34 H 2.891639 4.124579 4.784487 4.168019 5.118435 35 H 4.549478 3.838846 4.088697 5.567749 4.988304 36 H 3.349534 3.001186 5.341948 4.130813 3.841525 37 H 4.529241 4.629434 4.294594 5.490620 5.573096 38 H 4.015402 2.894823 4.927279 5.069303 4.214388 39 H 3.351799 1.084167 6.605053 3.866798 2.148244 40 H 2.152433 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916690 3.400383 1.084119 42 H 3.674063 4.781716 7.097701 4.359286 5.342942 43 H 7.573625 8.328881 2.219607 8.915838 9.582155 44 H 5.761724 4.863833 7.955495 6.322287 5.494427 45 H 9.240523 9.535762 2.743942 10.609804 10.876848 46 H 7.364936 6.628387 2.668006 8.617196 7.984221 47 H 11.247118 11.170523 4.654011 12.613966 12.548030 48 H 9.786583 8.837211 4.627852 11.012338 10.161223 21 22 23 24 25 21 C 0.000000 22 C 6.868412 0.000000 23 C 5.039041 8.845293 0.000000 24 C 7.822921 2.537246 9.798548 0.000000 25 C 2.089115 7.657123 5.589863 7.950217 0.000000 26 C 8.853429 3.024510 11.096584 1.402835 9.053553 27 C 8.006082 3.774767 9.762048 1.402326 7.782116 28 C 9.896709 4.407603 12.201476 2.424256 9.884156 29 C 9.143615 4.956298 10.996074 2.425098 8.729167 30 C 10.032746 5.215393 12.161053 2.801134 9.740372 31 C 11.261566 6.620127 13.431418 4.229509 10.820060 32 H 4.931515 4.210799 4.840124 5.685580 6.023561 33 H 3.201724 3.816639 6.125736 4.655954 3.870461 34 H 2.644471 4.597112 5.108382 6.051333 4.134325 35 H 6.393978 4.864843 5.724130 4.889802 6.514680 36 H 6.129991 5.779642 4.312885 6.390400 6.560407 37 H 6.991943 4.636524 5.929625 5.351359 7.579346 38 H 3.676430 5.657964 5.116587 5.621770 3.139309 39 H 4.675069 7.272097 3.372334 7.416824 4.261160 40 H 5.010744 8.509396 2.162125 9.980685 6.289755 41 H 5.753982 9.428464 2.144576 9.834631 5.507647 42 H 1.081207 6.935582 5.136616 8.211255 3.148889 43 H 7.604417 1.080658 9.816728 2.947159 8.462700 44 H 3.134863 8.476560 6.176504 8.514389 1.081457 45 H 8.991247 2.727281 11.337936 2.164773 9.417658 46 H 7.415219 4.039690 8.860245 2.146299 7.087263 47 H 10.741293 5.067266 13.189905 3.407412 10.788434 48 H 9.482414 5.898448 11.151857 3.408554 8.844709 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788037 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805789 6.137784 8.073125 7.516533 8.388708 33 H 5.719081 4.988128 6.826313 6.224650 7.048980 34 H 7.065565 6.527654 8.289571 7.834856 8.634462 35 H 6.234150 4.667588 7.172173 5.854998 7.014121 36 H 7.690417 6.348967 8.747345 7.589185 8.707669 37 H 6.521828 5.527126 7.615132 6.778768 7.731532 38 H 6.934467 5.295645 7.793362 6.371963 7.552371 39 H 8.799668 7.025539 9.687144 8.101338 9.380785 40 H 11.144426 10.244368 12.382239 11.575427 12.584811 41 H 11.211383 9.492103 12.146078 10.571789 11.859508 42 H 9.173911 8.553773 10.297312 9.747131 10.563071 43 H 2.916554 4.321337 4.252452 5.321102 5.296634 44 H 9.616440 8.197423 10.335543 9.023966 10.067199 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146352 3.872741 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788615 0.000000 33 H 8.367515 3.256695 0.000000 34 H 9.997099 2.600973 1.779444 0.000000 35 H 8.255008 3.058773 4.260361 4.740988 0.000000 36 H 9.985864 2.497485 4.714734 4.522952 1.776257 37 H 9.039115 2.474508 4.855651 4.871220 1.774290 38 H 8.721196 4.031732 2.594641 3.460816 3.484216 39 H 10.529889 4.314582 4.524910 4.583850 3.535025 40 H 13.942537 4.492532 6.144224 4.648250 6.438462 41 H 13.004211 5.801142 6.596396 6.118814 5.549814 42 H 11.837989 4.892121 3.585227 2.543780 6.827044 43 H 6.630698 5.143457 4.655538 5.377441 5.921672 44 H 11.050505 6.955085 4.764712 5.186522 7.109869 45 H 4.579664 6.838772 5.894922 7.063923 6.708936 46 H 4.595678 5.569966 4.530262 6.041292 3.793495 47 H 2.674453 8.951063 7.700072 9.117647 8.197104 48 H 2.674572 8.045481 6.734214 8.373374 6.062938 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982280 4.816126 0.000000 39 H 3.159271 4.701257 2.408941 0.000000 40 H 4.934333 6.135768 6.047759 4.950143 0.000000 41 H 4.512595 6.280332 4.763733 2.499237 4.299101 42 H 6.394001 7.165555 4.506890 5.345200 4.649844 43 H 6.815472 5.597763 6.651942 8.332623 9.349349 44 H 7.243787 8.325525 3.662895 4.643135 7.105481 45 H 8.009783 6.750394 7.443867 9.299804 11.177968 46 H 5.506884 4.896095 4.412397 6.015888 9.493053 47 H 9.738044 8.537630 8.813766 10.741155 13.281954 48 H 7.827669 7.179563 6.477205 8.082407 11.921204 41 42 43 44 45 41 H 0.000000 42 H 6.218278 0.000000 43 H 10.473690 7.599086 0.000000 44 H 5.769808 4.166138 9.284398 0.000000 45 H 11.646924 9.189359 2.251013 10.062717 0.000000 46 H 8.477724 8.025196 4.793510 7.478092 4.296687 47 H 13.194816 11.094756 4.700245 11.246359 2.452402 48 H 10.519182 10.173902 6.343589 9.022750 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758350 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7994826400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000025 0.000005 Rot= 1.000000 -0.000014 -0.000002 0.000003 Ang= -0.00 deg. B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2438 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3371 2493. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000003221 -0.000002106 2 9 0.000000469 -0.000002416 -0.000000548 3 9 -0.000000200 0.000001442 0.000000313 4 8 -0.000000615 0.000001593 0.000000468 5 7 0.000000159 -0.000001080 0.000003501 6 7 0.000000088 -0.000000253 -0.000001618 7 7 0.000000281 0.000000238 0.000003749 8 7 -0.000000140 -0.000001214 0.000005814 9 7 -0.000000341 0.000002555 -0.000000655 10 6 0.000000187 0.000000212 0.000000171 11 6 0.000000190 -0.000000531 -0.000001488 12 6 -0.000000067 -0.000001286 0.000001307 13 6 -0.000000257 0.000000364 0.000000222 14 6 -0.000000083 0.000001006 -0.000003015 15 6 0.000000409 -0.000001034 -0.000001789 16 6 0.000000154 -0.000000822 -0.000000113 17 6 -0.000000511 0.000001997 0.000000437 18 6 -0.000000056 -0.000001333 -0.000001802 19 6 0.000000243 -0.000000518 0.000000045 20 6 -0.000000310 0.000002434 0.000000677 21 6 -0.000000070 -0.000001784 0.000003897 22 6 0.000000797 -0.000002885 -0.000001905 23 6 -0.000000381 0.000001150 0.000000055 24 6 0.000000315 -0.000000368 -0.000001421 25 6 -0.000000374 0.000000109 0.000005661 26 6 0.000000435 -0.000001473 -0.000001610 27 6 -0.000000270 0.000001358 -0.000001193 28 6 0.000000202 -0.000000579 -0.000001551 29 6 -0.000000231 0.000002034 -0.000000733 30 6 -0.000000027 0.000001150 -0.000001111 31 6 -0.000000604 0.000001762 -0.000000736 32 1 0.000000247 -0.000001370 -0.000002071 33 1 0.000000218 -0.000001530 0.000001411 34 1 0.000000506 -0.000002562 0.000001042 35 1 -0.000000268 0.000002151 -0.000002473 36 1 -0.000000145 0.000001644 -0.000002820 37 1 0.000000004 0.000000786 -0.000004164 38 1 -0.000000145 0.000001540 0.000001995 39 1 -0.000000499 0.000003016 0.000000951 40 1 0.000000255 -0.000001514 -0.000000382 41 1 -0.000000733 0.000003653 0.000000908 42 1 0.000000426 -0.000003057 0.000003698 43 1 0.000000854 -0.000003914 -0.000002296 44 1 -0.000000435 0.000001214 0.000006395 45 1 0.000000395 -0.000002652 -0.000002175 46 1 -0.000000284 0.000001972 -0.000000810 47 1 0.000000300 -0.000001314 -0.000001732 48 1 -0.000000606 0.000003327 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000077 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 40 DE= -2.18D-11 DEPred=-9.36D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00093 0.00200 0.00334 0.00465 Eigenvalues --- 0.00555 0.00977 0.01184 0.01372 0.01506 Eigenvalues --- 0.01802 0.01885 0.01939 0.02072 0.02082 Eigenvalues --- 0.02135 0.02142 0.02159 0.02174 0.02181 Eigenvalues --- 0.02184 0.02205 0.02214 0.02217 0.02238 Eigenvalues --- 0.02247 0.02268 0.02277 0.02290 0.02453 Eigenvalues --- 0.02504 0.02529 0.02913 0.03865 0.04711 Eigenvalues --- 0.04873 0.04941 0.05490 0.05600 0.05686 Eigenvalues --- 0.05692 0.05867 0.06307 0.06551 0.07287 Eigenvalues --- 0.07432 0.08022 0.08615 0.09267 0.12377 Eigenvalues --- 0.13832 0.14460 0.15390 0.15911 0.15987 Eigenvalues --- 0.15995 0.16002 0.16005 0.16005 0.16020 Eigenvalues --- 0.16051 0.16055 0.16163 0.16685 0.16922 Eigenvalues --- 0.17787 0.18675 0.19839 0.21835 0.21976 Eigenvalues --- 0.22491 0.22685 0.23212 0.23667 0.24000 Eigenvalues --- 0.24170 0.24465 0.24698 0.24901 0.24998 Eigenvalues --- 0.25040 0.25447 0.25833 0.26180 0.26777 Eigenvalues --- 0.28024 0.28561 0.29277 0.29958 0.31736 Eigenvalues --- 0.32079 0.32829 0.33823 0.34456 0.34474 Eigenvalues --- 0.34489 0.34550 0.34801 0.35056 0.35274 Eigenvalues --- 0.35400 0.35405 0.35428 0.35483 0.35530 Eigenvalues --- 0.35596 0.35614 0.35762 0.35955 0.35990 Eigenvalues --- 0.36322 0.41232 0.41919 0.42419 0.42667 Eigenvalues --- 0.42792 0.44047 0.45368 0.45537 0.46030 Eigenvalues --- 0.46658 0.46762 0.47435 0.47598 0.47789 Eigenvalues --- 0.48589 0.48882 0.49228 0.50330 0.52015 Eigenvalues --- 0.53256 0.54215 0.56210 0.57187 0.61398 Eigenvalues --- 0.63822 0.65441 1.26160 Eigenvalue 1 is 7.99D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50951 -0.50881 -0.47641 -0.47571 -0.06536 D102 D86 D4 D111 D88 1 -0.06466 -0.06417 0.05303 0.05023 -0.03232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.54063979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.50952. Iteration 1 RMS(Cart)= 0.00040519 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00001 -0.00000 3.30157 R2 3.23268 0.00000 -0.00000 0.00000 -0.00000 3.23268 R3 2.55197 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89773 0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62018 0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65098 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00001 0.00001 1.86944 A3 2.09764 -0.00000 -0.00000 -0.00001 -0.00001 2.09763 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00001 0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 0.00000 -0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.90068 -0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 -0.00000 1.87296 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00001 1.89333 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 -0.00000 0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 0.00000 0.00000 1.94580 A26 1.90590 -0.00000 -0.00000 0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 -0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04279 0.00000 -0.00000 0.00000 0.00000 2.04279 A41 2.15797 -0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 2.13395 -0.00000 0.00000 -0.00000 -0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09287 A45 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A46 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12158 0.00000 0.00000 -0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A54 1.92691 0.00000 0.00000 -0.00000 -0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 0.00000 0.00000 0.00000 1.92221 A58 2.10668 0.00000 -0.00000 -0.00001 -0.00001 2.10667 A59 2.25430 -0.00000 0.00000 0.00001 0.00001 2.25430 A60 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 -0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 0.00000 0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 0.00000 2.00205 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 0.00000 0.00001 0.00001 2.10174 A71 2.07199 0.00000 -0.00000 -0.00001 -0.00001 2.07198 A72 2.11017 -0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 0.00000 -0.00000 -0.00000 -0.00001 2.09959 A75 2.09102 -0.00000 -0.00000 0.00000 0.00000 2.09102 A76 2.09901 0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 0.00000 -0.00000 0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A80 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09454 -0.00000 -0.00000 0.00000 0.00000 2.09455 A83 2.09593 -0.00000 -0.00000 0.00000 0.00000 2.09593 A84 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 A85 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 0.00000 0.00001 0.00001 3.12360 D3 -0.00410 0.00000 -0.00000 0.00001 0.00001 -0.00409 D4 3.13642 0.00000 0.00001 0.00007 0.00008 3.13650 D5 -2.80977 0.00000 0.00003 0.00004 0.00007 -2.80970 D6 -0.72976 0.00000 0.00003 0.00004 0.00007 -0.72969 D7 1.39171 0.00000 0.00003 0.00003 0.00006 1.39177 D8 3.10490 -0.00000 0.00001 -0.00007 -0.00006 3.10484 D9 0.00023 -0.00000 -0.00000 0.00001 0.00001 0.00023 D10 -0.98544 -0.00000 -0.00002 -0.00007 -0.00008 -0.98552 D11 1.10064 -0.00000 -0.00002 -0.00007 -0.00009 1.10056 D12 -3.12289 -0.00000 -0.00002 -0.00007 -0.00009 -3.12298 D13 2.11052 -0.00000 -0.00001 -0.00016 -0.00017 2.11035 D14 -2.08658 -0.00000 -0.00001 -0.00016 -0.00017 -2.08676 D15 -0.02693 -0.00000 -0.00001 -0.00016 -0.00017 -0.02711 D16 -0.00541 0.00000 0.00000 -0.00001 -0.00001 -0.00542 D17 -3.13960 -0.00000 -0.00000 0.00001 0.00001 -3.13959 D18 -3.10516 0.00000 -0.00001 0.00007 0.00007 -3.10510 D19 0.04384 0.00000 -0.00001 0.00009 0.00008 0.04392 D20 -0.00735 0.00000 -0.00000 -0.00001 -0.00001 -0.00736 D21 -3.12282 -0.00000 -0.00000 -0.00002 -0.00003 -3.12285 D22 0.00415 0.00000 0.00000 0.00002 0.00002 0.00417 D23 -3.13568 0.00000 -0.00000 -0.00002 -0.00002 -3.13570 D24 0.00508 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D25 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D26 0.00789 -0.00000 -0.00000 0.00001 0.00001 0.00790 D27 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D28 -0.00821 -0.00000 0.00000 -0.00001 -0.00001 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13837 D30 -0.92267 0.00000 -0.00000 0.00001 0.00001 -0.92267 D31 1.24537 0.00000 -0.00000 0.00001 0.00001 1.24539 D32 -2.98937 0.00000 -0.00000 0.00001 0.00001 -2.98936 D33 -2.99323 -0.00000 -0.00000 0.00001 0.00001 -2.99322 D34 -0.82518 -0.00000 -0.00000 0.00001 0.00001 -0.82517 D35 1.22326 -0.00000 -0.00000 0.00001 0.00001 1.22326 D36 1.17387 0.00000 -0.00000 0.00001 0.00001 1.17387 D37 -2.94127 -0.00000 -0.00000 0.00001 0.00001 -2.94126 D38 -0.89283 0.00000 -0.00000 0.00001 0.00001 -0.89283 D39 1.16711 -0.00000 -0.00001 -0.00000 -0.00001 1.16710 D40 -0.91740 -0.00000 -0.00001 0.00000 -0.00000 -0.91740 D41 -3.01837 -0.00000 -0.00001 0.00000 -0.00001 -3.01838 D42 -3.06478 -0.00000 -0.00001 -0.00000 -0.00001 -3.06479 D43 1.13390 0.00000 -0.00001 0.00000 -0.00000 1.13390 D44 -0.96708 0.00000 -0.00001 0.00000 -0.00001 -0.96708 D45 -0.95852 -0.00000 -0.00001 0.00000 -0.00001 -0.95852 D46 -3.04302 -0.00000 -0.00001 0.00001 0.00000 -3.04302 D47 1.13918 -0.00000 -0.00001 0.00001 0.00000 1.13919 D48 -3.09457 -0.00000 -0.00001 -0.00001 -0.00001 -3.09459 D49 0.05133 -0.00000 -0.00001 -0.00002 -0.00003 0.05131 D50 1.12799 -0.00000 -0.00001 -0.00001 -0.00001 1.12798 D51 -2.00929 -0.00000 -0.00001 -0.00001 -0.00003 -2.00931 D52 -0.98490 0.00000 -0.00001 -0.00001 -0.00002 -0.98492 D53 2.16101 0.00000 -0.00001 -0.00002 -0.00003 2.16098 D54 1.12659 -0.00000 0.00000 -0.00000 -0.00000 1.12659 D55 -0.97591 -0.00000 0.00000 -0.00000 -0.00000 -0.97591 D56 -3.06481 -0.00000 0.00000 -0.00000 -0.00000 -3.06481 D57 -1.06910 0.00000 0.00000 -0.00001 -0.00000 -1.06911 D58 3.11159 0.00000 0.00000 -0.00000 -0.00000 3.11159 D59 1.02269 0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11738 -0.00000 0.00000 -0.00000 -0.00000 -3.11738 D61 1.06332 -0.00000 0.00000 0.00000 0.00000 1.06332 D62 -1.02559 -0.00000 0.00000 -0.00000 0.00000 -1.02559 D63 1.92297 -0.00000 -0.00001 -0.00003 -0.00004 1.92293 D64 -1.24650 0.00000 -0.00001 -0.00001 -0.00002 -1.24652 D65 -2.18049 -0.00000 -0.00001 -0.00003 -0.00004 -2.18052 D66 0.93323 0.00000 -0.00001 -0.00001 -0.00002 0.93321 D67 -0.11506 0.00000 -0.00001 -0.00003 -0.00004 -0.11510 D68 2.99865 0.00000 -0.00001 -0.00001 -0.00002 2.99863 D69 -0.00141 -0.00000 -0.00000 -0.00001 -0.00001 -0.00141 D70 3.14105 -0.00000 -0.00000 -0.00001 -0.00001 3.14104 D71 3.13604 -0.00000 0.00000 0.00000 0.00001 3.13605 D72 -0.00469 -0.00000 0.00000 0.00000 0.00000 -0.00468 D73 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D74 0.00814 -0.00000 0.00000 0.00001 0.00001 0.00814 D75 0.00382 0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 0.00000 -0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 -0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 0.00000 -0.00002 -0.00002 0.00096 D86 -3.13942 -0.00000 -0.00001 -0.00009 -0.00009 -3.13951 D87 3.14066 -0.00000 0.00000 0.00002 0.00002 3.14069 D88 0.00026 -0.00000 -0.00000 -0.00004 -0.00005 0.00021 D89 -3.07863 0.00000 -0.00006 -0.00061 -0.00067 -3.07930 D90 0.06341 0.00000 -0.00006 -0.00061 -0.00067 0.06274 D91 0.06495 0.00000 -0.00006 -0.00065 -0.00072 0.06424 D92 -3.07619 0.00000 -0.00006 -0.00065 -0.00071 -3.07691 D93 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 -0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D97 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 0.00000 0.00000 0.00000 3.13806 D101 -3.13856 -0.00000 -0.00000 -0.00004 -0.00004 -3.13861 D102 0.00774 -0.00000 -0.00001 -0.00009 -0.00010 0.00764 D103 0.00258 -0.00000 -0.00000 -0.00004 -0.00004 0.00254 D104 -3.13430 -0.00000 -0.00001 -0.00009 -0.00010 -3.13440 D105 3.13916 0.00000 0.00000 0.00003 0.00004 3.13920 D106 -0.00082 0.00000 0.00000 0.00002 0.00003 -0.00079 D107 -0.00199 0.00000 0.00000 0.00003 0.00004 -0.00196 D108 3.14121 0.00000 0.00000 0.00003 0.00003 3.14124 D109 -0.00141 -0.00000 0.00000 0.00002 0.00002 -0.00139 D110 -3.14075 -0.00000 -0.00000 -0.00001 -0.00001 -3.14076 D111 3.13556 0.00000 0.00001 0.00007 0.00007 3.13563 D112 -0.00379 0.00000 0.00000 0.00004 0.00005 -0.00374 D113 0.00024 -0.00000 -0.00000 -0.00001 -0.00001 0.00023 D114 -3.14045 -0.00000 -0.00000 -0.00002 -0.00002 -3.14047 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 -0.00001 -0.00001 -0.00050 D117 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D118 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 0.00003 0.00004 3.13900 D120 -0.00185 0.00000 0.00000 0.00002 0.00003 -0.00183 D121 0.00097 -0.00000 -0.00000 -0.00002 -0.00002 0.00095 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00001 -3.14141 D123 -3.14152 -0.00000 -0.00000 -0.00001 -0.00001 -3.14153 D124 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002683 0.000006 NO RMS Displacement 0.000405 0.000004 NO Predicted change in Energy=-1.307958D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750519 -1.702523 2.567188 2 9 0 -3.564822 -1.123841 1.733633 3 9 0 -6.998890 -1.094585 -1.439054 4 8 0 -0.862939 0.286257 -1.253050 5 7 0 -2.130330 2.033759 0.731115 6 7 0 1.549495 -1.022078 0.232174 7 7 0 -1.827203 2.736168 -0.380624 8 7 0 -3.508422 3.733121 0.739396 9 7 0 8.650064 0.931956 -1.676164 10 6 0 -1.553562 -0.210323 -0.135652 11 6 0 -0.885166 -1.562760 0.261268 12 6 0 -1.430489 0.801017 1.026903 13 6 0 -3.029093 -0.453190 -0.475039 14 6 0 -0.803283 -2.512611 -0.934856 15 6 0 0.478645 -1.383588 0.871079 16 6 0 -3.962348 -0.894021 0.463648 17 6 0 -3.506466 -0.242055 -1.770055 18 6 0 2.650077 -0.968158 1.057022 19 6 0 -5.297372 -1.116872 0.171785 20 6 0 -4.837885 -0.452179 -2.114254 21 6 0 -3.134299 2.638546 1.382480 22 6 0 2.402169 -1.305887 2.364468 23 6 0 -5.712315 -0.886542 -1.131004 24 6 0 3.945768 -0.567255 0.491140 25 6 0 -2.683502 3.743235 -0.332410 26 6 0 5.118529 -0.563485 1.260923 27 6 0 4.020015 -0.176138 -0.853491 28 6 0 6.328730 -0.178882 0.709507 29 6 0 5.225332 0.210103 -1.416617 30 6 0 6.389004 0.211385 -0.636110 31 6 0 7.635453 0.608560 -1.209586 32 1 0 -1.527595 -2.010207 1.025936 33 1 0 -0.372801 1.031024 1.179199 34 1 0 -1.846706 0.399731 1.950882 35 1 0 -0.147289 -2.099007 -1.702242 36 1 0 -1.794219 -2.673733 -1.366984 37 1 0 -0.404480 -3.479694 -0.617964 38 1 0 -1.062261 1.240348 -1.313343 39 1 0 -2.799496 0.089664 -2.522102 40 1 0 -5.985133 -1.457798 0.936368 41 1 0 -5.196085 -0.285233 -3.123776 42 1 0 -3.547836 2.257417 2.305918 43 1 0 3.084931 -1.341517 3.201358 44 1 0 -2.703821 4.507644 -1.097142 45 1 0 5.093216 -0.867403 2.302089 46 1 0 3.114124 -0.179140 -1.449051 47 1 0 7.229754 -0.180354 1.313456 48 1 0 5.271878 0.511936 -2.457591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433041 0.000000 3 F 8.744879 4.675428 0.000000 4 O 4.599207 4.267179 6.292156 0.000000 5 N 5.062633 3.610159 6.180538 2.932056 0.000000 6 N 2.560011 5.331133 8.710520 3.120491 4.809178 7 N 5.919140 4.731709 6.522369 2.773625 1.349529 8 N 7.143222 4.958000 6.343166 4.780093 2.187930 9 N 9.346086 12.847430 15.781409 9.544275 11.100714 10 C 3.852375 2.893771 5.668543 1.404325 2.473833 11 C 2.830595 3.088861 6.363011 2.390087 3.834858 12 C 3.660189 2.959717 6.378193 2.405260 1.448074 13 C 5.010134 2.369601 4.135215 2.417500 2.906458 14 C 3.915975 4.083579 6.375780 2.817528 5.020557 15 C 1.747118 4.142595 7.831588 3.016646 4.301698 16 C 5.223952 1.350447 3.589024 3.734493 3.464062 17 C 6.250325 3.613416 3.610179 2.744931 3.650881 18 C 2.535392 6.253560 9.967394 4.387627 5.654203 19 C 6.531304 2.332626 2.343174 4.864475 4.502163 20 C 7.396588 4.108291 2.353407 4.133661 4.648319 21 C 5.944764 3.803184 6.068969 4.199805 1.340894 22 C 1.710661 6.003006 10.143537 5.126625 5.862134 23 C 7.490706 3.588061 1.339198 4.990671 4.982596 24 C 3.975981 7.632991 11.126063 5.185976 6.613761 25 C 7.060909 5.360381 6.576606 4.014065 2.087916 26 C 4.699281 8.714244 12.425933 6.543706 7.718312 27 C 4.971971 8.069765 11.072610 4.921046 6.724683 28 C 6.073623 9.991204 13.530717 7.469142 8.743680 29 C 6.289101 9.432407 12.293670 6.090944 7.876817 30 C 6.761411 10.318778 13.475385 7.278524 8.818697 31 C 8.185807 11.709394 14.734903 8.504613 10.058232 32 H 2.767658 2.331689 6.070388 3.302921 4.099252 33 H 3.265063 3.890995 7.434953 2.590511 2.072478 34 H 3.397776 2.306597 6.345838 3.353483 2.058718 35 H 4.380786 4.943250 6.929832 2.530496 5.189743 36 H 4.785044 3.892432 5.439440 3.105125 5.164830 37 H 3.825905 4.589968 7.060395 3.846544 5.932683 38 H 5.196651 4.597419 6.380540 0.976553 2.439279 39 H 6.458747 4.491057 4.495592 2.323660 3.848469 40 H 6.934585 2.570032 2.608114 5.837135 5.205055 41 H 8.352119 5.192178 2.596815 4.754196 5.443966 42 H 5.850234 3.429388 6.096762 4.874463 2.130575 43 H 2.445808 6.813283 11.103057 6.170663 6.685323 44 H 7.995370 6.361464 7.067495 4.607956 3.129141 45 H 4.430206 8.680469 12.659653 7.031766 7.941305 46 H 4.902805 7.458570 10.154369 4.008995 6.095437 47 H 6.772690 10.843873 14.521242 8.502727 9.636005 48 H 7.113011 9.916118 12.417330 6.256024 8.202224 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960727 2.252745 0.000000 9 N 7.607765 10.710122 12.708668 0.000000 10 C 3.228499 2.969293 4.487531 10.382291 0.000000 11 C 2.494145 4.447498 5.929286 10.044793 1.559931 12 C 3.582677 2.425556 3.605232 10.437493 1.545798 13 C 4.667682 3.409613 4.385181 11.822185 1.533414 14 C 3.019803 5.376361 7.009284 10.088625 2.549936 15 C 1.298310 4.884269 6.488047 8.866920 2.553414 16 C 5.518188 4.295336 4.657524 12.922304 2.574656 17 C 5.493642 3.690562 4.700996 12.213450 2.546785 18 C 1.376431 5.986225 7.754355 6.861530 4.434790 19 C 6.847789 5.214704 5.200476 14.217720 3.864254 20 C 6.828553 4.715425 5.237130 13.565859 3.841892 21 C 6.054857 2.196945 1.323488 12.293859 3.594372 22 C 2.313932 6.462300 7.935209 7.769867 4.806107 23 C 7.389893 5.364811 5.449480 14.487307 4.329345 24 C 2.452764 6.708187 8.609287 5.392146 5.546432 25 C 6.398845 1.322784 1.352540 11.754092 4.116564 26 C 3.742544 7.862924 9.651793 4.830587 6.825830 27 C 2.828029 6.549433 8.631162 4.831358 5.619717 28 C 4.876465 8.729556 10.586511 3.509128 7.927535 29 C 4.212904 7.562574 9.661186 3.509590 6.911659 30 C 5.069142 8.599178 10.594984 2.591009 7.969483 31 C 6.463477 9.734256 11.736582 1.162633 9.287729 32 H 3.327904 4.959460 6.082072 10.933546 2.142322 33 H 2.967710 2.730540 4.162556 9.464407 2.159624 34 H 4.063210 3.300793 3.916694 11.118494 2.193564 35 H 2.789411 5.286558 7.160484 9.304882 2.828238 36 H 4.057794 5.499183 6.958671 11.053490 2.764503 37 H 3.252788 6.381019 7.968788 10.127547 3.498828 38 H 3.785296 1.921608 4.051093 9.723991 1.932040 39 H 5.266472 3.540517 4.941126 11.511625 2.708779 40 H 7.579997 6.050801 5.754870 15.057398 4.726969 41 H 7.570218 5.291797 5.824043 13.974727 4.711950 42 H 6.406113 3.226033 2.152498 12.899713 4.003515 43 H 3.357925 7.320326 8.676723 7.741422 5.825020 44 H 7.101802 2.102376 2.149451 11.917698 4.950431 45 H 4.106876 8.250750 9.879019 5.631638 7.110134 46 H 2.446452 5.835860 7.997075 5.650907 4.849050 47 H 5.843202 9.664599 11.443481 3.491754 8.902104 48 H 4.841918 7.723856 9.883847 3.492733 7.245667 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523830 2.526738 0.000000 14 C 1.529587 3.901541 3.067063 0.000000 15 C 1.504644 2.905439 3.870646 2.485847 0.000000 16 C 3.155506 3.098503 1.395145 3.815146 4.486435 17 C 3.569559 3.636022 1.396255 3.627697 4.915262 18 C 3.672154 4.447685 5.904691 4.275349 2.218619 19 C 4.435581 4.400262 2.450294 4.834209 5.824304 20 C 4.743467 4.800804 2.441056 4.681279 6.168081 21 C 4.895578 2.530991 3.608362 6.110491 5.430696 22 C 3.911011 4.573553 6.187770 4.755696 2.436430 23 C 5.069227 5.083154 2.796027 5.175053 6.525594 24 C 4.937793 5.573451 7.042386 5.326478 3.582136 25 C 5.633830 3.474826 4.213046 6.560013 6.142627 26 C 6.167837 6.693749 8.331235 6.609720 4.727903 27 C 5.217874 5.847966 7.064694 5.360031 4.119875 28 C 7.359099 7.827287 9.436485 7.682176 5.975024 29 C 6.580010 7.114768 8.334390 6.632456 5.504947 30 C 7.540984 8.016094 9.442890 7.696649 6.304594 31 C 8.915099 9.339712 10.742412 9.001636 7.714773 32 H 1.094368 2.812901 2.632817 2.149824 2.107518 33 H 2.798720 1.093070 3.463421 4.148722 2.578808 34 H 2.762376 1.089956 2.830302 4.230597 3.123053 35 H 2.165039 4.183895 3.538295 1.090998 2.743282 36 H 2.170678 4.235196 2.692821 1.093000 3.440830 37 H 2.163040 4.699231 4.008584 1.093030 2.718606 38 H 3.219966 2.409431 2.727500 3.780876 3.745815 39 H 3.760626 3.869837 2.130228 3.643631 4.942707 40 H 5.145526 5.084803 3.426292 5.609428 6.464534 41 H 5.628022 5.708572 3.426350 5.389740 7.026224 42 H 5.085681 2.870564 3.917934 6.386576 5.615001 43 H 4.945175 5.450480 7.189320 5.796373 3.496384 44 H 6.480940 4.457805 5.010258 7.274775 6.979154 45 H 6.355276 6.853354 8.593947 6.924827 4.858858 46 H 4.564419 5.267311 6.225988 4.588634 3.712068 47 H 8.298800 8.720379 10.417154 8.661640 6.871749 48 H 7.043135 7.559563 8.588836 6.955156 6.135808 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639409 6.813414 0.000000 19 C 1.384606 2.782694 7.997981 0.000000 20 C 2.758145 1.391151 8.148178 2.424648 0.000000 21 C 3.742853 4.286589 6.824459 4.499758 4.968092 22 C 6.655060 7.289581 1.372929 8.007903 8.556059 23 C 2.367563 2.385271 8.644288 1.386538 1.385669 24 C 7.914912 7.794521 1.469613 9.264972 9.162635 25 C 4.875787 4.315857 7.250848 5.541404 5.041610 26 C 9.121800 9.147715 2.509700 10.487299 10.513534 27 C 8.122089 7.582371 2.480743 9.420714 8.951431 28 C 10.318826 10.143141 3.778388 11.676267 11.521355 29 C 9.442879 8.750638 3.760204 10.724326 10.109088 30 C 10.468137 9.970546 4.270550 11.789332 11.343204 31 C 11.813825 11.188389 5.698906 13.120337 12.551006 32 H 2.736797 3.854848 4.305784 3.967220 4.821438 33 H 4.135537 4.487615 3.626216 5.466236 5.743144 34 H 2.891643 4.124568 4.784471 4.168017 5.118421 35 H 4.549477 3.838873 4.088717 5.567757 4.988335 36 H 3.349533 3.001219 5.341962 4.130824 3.841564 37 H 4.529239 4.629464 4.294614 5.490630 5.573133 38 H 4.015437 2.894865 4.927229 5.069344 4.214433 39 H 3.351799 1.084167 6.605071 3.866798 2.148246 40 H 2.152433 3.866076 8.649922 1.083436 3.410827 41 H 3.842179 2.165465 8.916710 3.400383 1.084119 42 H 3.673873 4.781487 7.097760 4.359039 5.342664 43 H 7.573603 8.328883 2.219611 8.915817 9.582154 44 H 5.761765 4.863814 7.955442 6.322329 5.494414 45 H 9.240337 9.535615 2.743952 10.609654 10.876731 46 H 7.365184 6.628667 2.668013 8.617408 7.984454 47 H 11.246984 11.170420 4.654013 12.613856 12.547948 48 H 9.786792 8.837451 4.627854 11.012524 10.161433 21 22 23 24 25 21 C 0.000000 22 C 6.868430 0.000000 23 C 5.038851 8.845283 0.000000 24 C 7.822979 2.537249 9.798565 0.000000 25 C 2.089116 7.657076 5.589839 7.950206 0.000000 26 C 8.853076 3.024497 11.096525 1.402836 9.053079 27 C 8.006636 3.774787 9.762168 1.402326 7.782682 28 C 9.896450 4.407598 12.201436 2.424258 9.883770 29 C 9.144163 4.956317 10.996196 2.425099 8.729729 30 C 10.032902 5.215404 12.161098 2.801138 9.740460 31 C 11.261759 6.620138 13.431471 4.229514 10.820187 32 H 4.931483 4.210794 4.840134 5.685581 6.023563 33 H 3.201769 3.816604 6.125726 4.655960 3.870451 34 H 2.644479 4.597077 5.108371 6.051336 4.134328 35 H 6.393915 4.864864 5.724151 4.889817 6.514645 36 H 6.129900 5.779655 4.312912 6.390409 6.560384 37 H 6.991891 4.636552 5.929651 5.351362 7.579325 38 H 3.676379 5.657904 5.116631 5.621739 3.139282 39 H 4.674896 7.272100 3.372335 7.416857 4.261078 40 H 5.010619 8.509370 2.162126 9.980686 6.289778 41 H 5.753763 9.428469 2.144576 9.834666 5.507572 42 H 1.081207 6.935641 5.136330 8.211352 3.148889 43 H 7.604475 1.080657 9.816716 2.947169 8.462685 44 H 3.134863 8.476498 6.176522 8.514357 1.081457 45 H 8.990516 2.727251 11.337813 2.164777 9.416789 46 H 7.416180 4.039723 8.860452 2.146301 7.088327 47 H 10.740790 5.067251 13.189816 3.407412 10.787774 48 H 9.483272 5.898472 11.152044 3.408554 8.845663 26 27 28 29 30 26 C 0.000000 27 C 2.414026 0.000000 28 C 1.384401 2.788035 0.000000 29 C 2.789098 1.385310 2.426767 0.000000 30 C 2.411072 2.410299 1.402365 1.401187 0.000000 31 C 3.716452 3.716712 2.451634 2.451594 1.428376 32 H 6.805821 6.137755 8.073149 7.516507 8.388708 33 H 5.718727 4.988577 6.826053 6.225052 7.049054 34 H 7.065290 6.527981 8.289364 7.835160 8.634519 35 H 6.234342 4.667357 7.172324 5.854795 7.014106 36 H 7.690587 6.348777 8.747480 7.589010 8.707653 37 H 6.522126 5.526763 7.615357 6.778439 7.731483 38 H 6.934178 5.295982 7.793131 6.372276 7.552401 39 H 8.799603 7.025713 9.687101 8.101511 9.380849 40 H 11.144346 10.244473 12.382177 11.575533 12.584837 41 H 11.211346 9.492239 12.146059 10.571930 11.859571 42 H 9.173625 8.554322 10.297118 9.747679 10.563265 43 H 2.916529 4.321376 4.252443 5.321141 5.296656 44 H 9.615924 8.197996 10.335109 9.024544 10.067267 45 H 1.084911 3.404011 2.129993 3.873919 3.387604 46 H 3.392539 1.084130 3.872088 2.147035 3.396796 47 H 2.146350 3.872739 1.084712 3.409320 2.158965 48 H 3.873939 2.147963 3.409498 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788614 0.000000 33 H 8.367610 3.256705 0.000000 34 H 9.997175 2.600991 1.779444 0.000000 35 H 8.254980 3.058772 4.260358 4.740994 0.000000 36 H 9.985837 2.497483 4.714732 4.522960 1.776256 37 H 9.039047 2.474507 4.855654 4.871234 1.774290 38 H 8.721247 4.031733 2.594598 3.460803 3.484208 39 H 10.529963 4.314598 4.524891 4.583834 3.535060 40 H 13.942572 4.492529 6.144223 4.648250 6.438465 41 H 13.004283 5.801161 6.596378 6.118797 5.549854 42 H 11.838220 4.892069 3.585301 2.543795 6.826968 43 H 6.630722 5.143443 4.655533 5.377423 5.921683 44 H 11.050615 6.955095 4.764690 5.186525 7.109840 45 H 4.579661 6.838839 5.894256 7.063391 6.709278 46 H 4.595675 5.569913 4.531097 6.041893 3.792995 47 H 2.674457 8.951100 7.699630 9.117288 8.197343 48 H 2.674573 8.045434 6.734842 8.373856 6.062586 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816121 0.000000 39 H 3.159310 4.701293 2.408975 0.000000 40 H 4.934337 6.135772 6.047798 4.950144 0.000000 41 H 4.512643 6.280379 4.763777 2.499240 4.299102 42 H 6.393873 7.165487 4.506835 5.344992 4.649613 43 H 6.815472 5.597769 6.651899 8.332632 9.349319 44 H 7.243780 8.325511 3.662879 4.643082 7.105537 45 H 8.010099 6.750958 7.443377 9.299662 11.177816 46 H 5.506502 4.895400 4.413112 6.016195 9.493243 47 H 9.738264 8.538007 8.813398 10.741056 13.281841 48 H 7.827365 7.179024 6.477747 8.082671 11.921372 41 42 43 44 45 41 H 0.000000 42 H 6.217988 0.000000 43 H 10.473696 7.599193 0.000000 44 H 5.769774 4.166137 9.284366 0.000000 45 H 11.646831 9.188705 2.250929 10.061794 0.000000 46 H 8.477945 8.026102 4.793567 7.479189 4.296692 47 H 13.194753 11.094330 4.700216 11.245631 2.452391 48 H 10.519389 10.174728 6.343638 9.023762 4.958735 46 47 48 46 H 0.000000 47 H 4.956799 0.000000 48 H 2.480049 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758400 0.0624448 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7996280367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000003 -0.000021 0.000005 Rot= 1.000000 -0.000011 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001088 -0.000003873 -0.000001513 2 9 0.000000562 -0.000002418 -0.000000410 3 9 0.000000475 0.000001520 0.000000469 4 8 -0.000000346 0.000001404 0.000001070 5 7 0.000000255 -0.000002081 0.000001492 6 7 0.000000128 -0.000000158 -0.000001800 7 7 -0.000000807 -0.000000186 0.000004167 8 7 -0.000000779 -0.000000705 0.000005722 9 7 0.000000169 0.000002830 -0.000001206 10 6 0.000000272 0.000001043 -0.000000742 11 6 -0.000000027 -0.000000874 -0.000001282 12 6 0.000000473 -0.000000905 0.000002297 13 6 0.000000048 0.000000323 0.000001091 14 6 0.000000083 0.000001047 -0.000002890 15 6 0.000000127 -0.000000746 -0.000002337 16 6 -0.000000368 -0.000000716 -0.000000722 17 6 -0.000000727 0.000001907 0.000000266 18 6 0.000000664 -0.000001508 -0.000001484 19 6 0.000000985 -0.000000532 0.000000477 20 6 -0.000000016 0.000002548 0.000000648 21 6 0.000000533 -0.000000893 0.000004735 22 6 0.000000101 -0.000002459 -0.000002370 23 6 -0.000001433 0.000000984 -0.000000224 24 6 -0.000000085 -0.000000457 -0.000001381 25 6 0.000000301 0.000000185 0.000005800 26 6 0.000000080 -0.000001398 -0.000001432 27 6 -0.000000006 0.000001219 -0.000001360 28 6 0.000000761 -0.000000606 -0.000001115 29 6 -0.000000677 0.000002033 -0.000001030 30 6 -0.000000133 0.000001302 -0.000001575 31 6 -0.000001026 0.000001421 0.000000324 32 1 0.000000220 -0.000001118 -0.000002216 33 1 0.000000126 -0.000001634 0.000001649 34 1 0.000000303 -0.000002773 0.000000803 35 1 -0.000000215 0.000002144 -0.000002552 36 1 -0.000000103 0.000001671 -0.000002812 37 1 -0.000000021 0.000000797 -0.000004073 38 1 -0.000000531 0.000001455 0.000001836 39 1 -0.000000540 0.000003001 0.000000787 40 1 0.000000102 -0.000001507 -0.000000533 41 1 -0.000000747 0.000003630 0.000000857 42 1 0.000000342 -0.000003455 0.000003594 43 1 0.000000635 -0.000003840 -0.000002303 44 1 -0.000000438 0.000001108 0.000006406 45 1 0.000000773 -0.000002660 -0.000002363 46 1 -0.000000342 0.000001887 -0.000000567 47 1 0.000000280 -0.000001319 -0.000001824 48 1 -0.000000522 0.000003361 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000829 RMS 0.000000189 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 41 DE= 9.78D-11 DEPred=-1.31D-10 R=-7.48D-01 Trust test=-7.48D-01 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00001 0.00159 0.00321 0.00374 0.00477 Eigenvalues --- 0.00558 0.00991 0.01213 0.01383 0.01513 Eigenvalues --- 0.01802 0.01887 0.01923 0.02072 0.02082 Eigenvalues --- 0.02135 0.02143 0.02162 0.02174 0.02182 Eigenvalues --- 0.02184 0.02205 0.02214 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02475 Eigenvalues --- 0.02508 0.02541 0.02919 0.03900 0.04832 Eigenvalues --- 0.04895 0.04966 0.05515 0.05608 0.05689 Eigenvalues --- 0.05726 0.05896 0.06402 0.06574 0.07331 Eigenvalues --- 0.07519 0.08088 0.08686 0.09340 0.12454 Eigenvalues --- 0.14012 0.14996 0.15422 0.15897 0.15990 Eigenvalues --- 0.15997 0.16003 0.16004 0.16006 0.16020 Eigenvalues --- 0.16045 0.16090 0.16167 0.16683 0.16964 Eigenvalues --- 0.17859 0.18659 0.19917 0.21838 0.21977 Eigenvalues --- 0.22536 0.22704 0.23300 0.23822 0.24047 Eigenvalues --- 0.24161 0.24498 0.24747 0.24890 0.24992 Eigenvalues --- 0.25064 0.25372 0.25893 0.26262 0.26800 Eigenvalues --- 0.28071 0.28439 0.29305 0.30348 0.31789 Eigenvalues --- 0.32085 0.32873 0.33844 0.34457 0.34489 Eigenvalues --- 0.34550 0.34606 0.34810 0.35102 0.35340 Eigenvalues --- 0.35401 0.35405 0.35430 0.35489 0.35547 Eigenvalues --- 0.35609 0.35641 0.35779 0.35946 0.36005 Eigenvalues --- 0.36387 0.41274 0.41885 0.42460 0.42772 Eigenvalues --- 0.43072 0.43941 0.45363 0.45608 0.46438 Eigenvalues --- 0.46748 0.46827 0.47582 0.47613 0.47844 Eigenvalues --- 0.48705 0.48886 0.49575 0.50694 0.52391 Eigenvalues --- 0.53251 0.54293 0.56551 0.57165 0.61492 Eigenvalues --- 0.63497 0.65497 1.26483 Eigenvalue 1 is 1.37D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50851 0.50779 0.47544 0.47472 0.06628 D102 D86 D4 D111 D88 1 0.06557 0.06451 -0.05337 -0.05057 0.03269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.29449069D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.68320. Iteration 1 RMS(Cart)= 0.00026567 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30157 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 0.00000 2.45345 R11 2.60108 0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65098 0.00000 -0.00000 0.00000 -0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86944 -0.00000 -0.00001 0.00000 -0.00000 1.86944 A3 2.09763 0.00000 0.00001 -0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 0.00000 1.79346 A8 1.79141 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87296 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89333 0.00000 0.00000 -0.00000 0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 -0.00000 1.89599 A25 1.94580 -0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 0.00000 -0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 0.00000 2.10920 A38 2.19114 0.00000 -0.00000 0.00000 -0.00000 2.19114 A39 2.08243 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001742 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-1.887656D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750521 -1.702485 2.567251 2 9 0 -3.564839 -1.123736 1.733669 3 9 0 -6.998881 -1.094671 -1.439047 4 8 0 -0.862930 0.286175 -1.253079 5 7 0 -2.130314 2.033784 0.731002 6 7 0 1.549483 -1.022081 0.232218 7 7 0 -1.827224 2.736112 -0.380797 8 7 0 -3.508317 3.733220 0.739275 9 7 0 8.649997 0.932110 -1.676144 10 6 0 -1.553559 -0.210343 -0.135660 11 6 0 -0.885176 -1.562765 0.261334 12 6 0 -1.430482 0.801051 1.026848 13 6 0 -3.029091 -0.453221 -0.475039 14 6 0 -0.803295 -2.512681 -0.934739 15 6 0 0.478636 -1.383576 0.871137 16 6 0 -3.962354 -0.893992 0.463667 17 6 0 -3.506453 -0.242168 -1.770072 18 6 0 2.650071 -0.968162 1.057057 19 6 0 -5.297375 -1.116858 0.171807 20 6 0 -4.837869 -0.452311 -2.114269 21 6 0 -3.134205 2.638665 1.382401 22 6 0 2.402171 -1.305857 2.364512 23 6 0 -5.712309 -0.886610 -1.131000 24 6 0 3.945757 -0.567257 0.491163 25 6 0 -2.683466 3.743227 -0.332586 26 6 0 5.118613 -0.563966 1.260802 27 6 0 4.019895 -0.175652 -0.853332 28 6 0 6.328802 -0.179322 0.709386 29 6 0 5.225199 0.210632 -1.416458 30 6 0 6.388965 0.211455 -0.636088 31 6 0 7.635400 0.608675 -1.209562 32 1 0 -1.527614 -2.010164 1.026023 33 1 0 -0.372793 1.031053 1.179140 34 1 0 -1.846708 0.399808 1.950842 35 1 0 -0.147290 -2.099124 -1.702142 36 1 0 -1.794229 -2.673815 -1.366867 37 1 0 -0.404505 -3.479751 -0.617791 38 1 0 -1.062271 1.240259 -1.313436 39 1 0 -2.799477 0.089500 -2.522135 40 1 0 -5.985145 -1.457735 0.936405 41 1 0 -5.196061 -0.285429 -3.123806 42 1 0 -3.547702 2.257607 2.305886 43 1 0 3.084935 -1.341431 3.201404 44 1 0 -2.703798 4.507589 -1.097364 45 1 0 5.093387 -0.868325 2.301840 46 1 0 3.113930 -0.178302 -1.448780 47 1 0 7.229903 -0.181169 1.313218 48 1 0 5.271664 0.512855 -2.457322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433074 0.000000 3 F 8.744890 4.675427 0.000000 4 O 4.599230 4.267181 6.292155 0.000000 5 N 5.062680 3.610144 6.180557 2.932060 0.000000 6 N 2.560013 5.331132 8.710506 3.120477 4.809158 7 N 5.919198 4.731670 6.522333 2.773613 1.349528 8 N 7.143255 4.958028 6.343316 4.780133 2.187931 9 N 9.346080 12.847395 15.781364 9.544213 11.100592 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830598 3.088868 6.363002 2.390088 3.834856 12 C 3.660234 2.959709 6.378202 2.405262 1.448075 13 C 5.010155 2.369601 4.135215 2.417500 2.906463 14 C 3.915955 4.083589 6.375764 2.817532 5.020559 15 C 1.747120 4.142604 7.831582 3.016647 4.301698 16 C 5.223976 1.350447 3.589023 3.734494 3.464060 17 C 6.250339 3.613416 3.610179 2.744931 3.650902 18 C 2.535391 6.253568 9.967388 4.387626 5.654209 19 C 6.531322 2.332626 2.343174 4.864475 4.502168 20 C 7.396599 4.108291 2.353407 4.133661 4.648343 21 C 5.944792 3.803222 6.069109 4.199840 1.340895 22 C 1.710661 6.003027 10.143541 5.126638 5.862165 23 C 7.490720 3.588062 1.339197 4.990672 4.982614 24 C 3.975979 7.632990 11.126049 5.185961 6.613741 25 C 7.060956 5.360369 6.576650 4.014084 2.087915 26 C 4.699283 8.714315 12.425961 6.543790 7.718545 27 C 4.971963 8.069674 11.072538 4.920880 6.724344 28 C 6.073624 9.991256 13.530734 7.469201 8.743852 29 C 6.289093 9.432317 12.293594 6.090789 7.876487 30 C 6.761405 10.318755 13.475353 7.278478 8.818613 31 C 8.185801 11.709364 14.734865 8.504558 10.058126 32 H 2.767662 2.331695 6.070375 3.302921 4.099244 33 H 3.265106 3.890987 7.434962 2.590515 2.072481 34 H 3.397823 2.306583 6.345841 3.353482 2.058718 35 H 4.380765 4.943260 6.929823 2.530504 5.189750 36 H 4.785031 3.892445 5.439422 3.105126 5.164832 37 H 3.825867 4.589976 7.060372 3.846549 5.932682 38 H 5.196699 4.597409 6.380519 0.976553 2.439287 39 H 6.458758 4.491057 4.495591 2.323661 3.848496 40 H 6.934606 2.570032 2.608112 5.837136 5.205057 41 H 8.352127 5.192178 2.596815 4.754195 5.443996 42 H 5.850244 3.429462 6.096960 4.874503 2.130574 43 H 2.445812 6.813305 11.103063 6.170669 6.685341 44 H 7.995420 6.361444 7.067518 4.607969 3.129140 45 H 4.430209 8.680607 12.659717 7.031930 7.941765 46 H 4.902789 7.458404 10.154249 4.008672 6.094823 47 H 6.772695 10.843969 14.521286 8.502837 9.636320 48 H 7.113002 9.915978 12.417218 6.255783 8.201702 6 7 8 9 10 6 N 0.000000 7 N 5.089396 0.000000 8 N 6.960699 2.252745 0.000000 9 N 7.607760 10.710019 12.708464 0.000000 10 C 3.228486 2.969273 4.487569 10.382237 0.000000 11 C 2.494144 4.447486 5.929313 10.044788 1.559931 12 C 3.582658 2.425558 3.605234 10.437405 1.545798 13 C 4.667670 3.409577 4.385260 11.822136 1.533415 14 C 3.019808 5.376347 7.009333 10.088657 2.549938 15 C 1.298310 4.884276 6.488049 8.866915 2.553416 16 C 5.518181 4.295295 4.657595 12.922262 2.574658 17 C 5.493626 3.690535 4.701121 12.213396 2.546785 18 C 1.376431 5.986254 7.754336 6.861525 4.434791 19 C 6.847781 5.214662 5.200577 14.217679 3.864255 20 C 6.828536 4.715395 5.237279 13.565807 3.841892 21 C 6.054826 2.196944 1.323488 12.293675 3.594412 22 C 2.313932 6.462354 7.935210 7.769861 4.806122 23 C 7.389881 5.364775 5.449618 14.487262 4.329346 24 C 2.452763 6.708194 8.609232 5.392143 5.546419 25 C 6.398829 1.322783 1.352540 11.753932 4.116574 26 C 3.742532 7.863206 9.652032 4.830587 6.825909 27 C 2.828038 6.549081 8.630739 4.831356 5.619578 28 C 4.876456 8.729777 10.586680 3.509128 7.927590 29 C 4.212909 7.562229 9.660751 3.509588 6.911529 30 C 5.069138 8.599117 10.594840 2.591008 7.969444 31 C 6.463473 9.734171 11.736404 1.162633 9.287682 32 H 3.327906 4.959440 6.082094 10.933547 2.142320 33 H 2.967687 2.730568 4.162535 9.464311 2.159623 34 H 4.063195 3.300793 3.916691 11.118417 2.193561 35 H 2.789410 5.286553 7.160535 9.304908 2.828242 36 H 4.057796 5.499158 6.958737 11.053516 2.764505 37 H 3.252803 6.381006 7.968828 10.127618 3.498829 38 H 3.785298 1.921600 4.051126 9.723922 1.932037 39 H 5.266453 3.540503 4.941250 11.511566 2.708779 40 H 7.579992 6.050759 5.754959 15.057362 4.726972 41 H 7.570199 5.291774 5.824209 13.974672 4.711950 42 H 6.406070 3.226031 2.152499 12.899510 4.003564 43 H 3.357925 7.320370 8.676700 7.741407 5.825031 44 H 7.101791 2.102375 2.149452 11.917537 4.950435 45 H 4.106852 8.251264 9.879531 5.631642 7.110291 46 H 2.446470 5.835186 7.996358 5.650907 4.848790 47 H 5.843190 9.664976 11.443829 3.491754 8.902208 48 H 4.841931 7.723278 9.883170 3.492728 7.245468 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526739 0.000000 14 C 1.529587 3.901539 3.067061 0.000000 15 C 1.504644 2.905438 3.870645 2.485843 0.000000 16 C 3.155506 3.098502 1.395145 3.815148 4.486437 17 C 3.569549 3.636031 1.396256 3.627682 4.915255 18 C 3.672153 4.447690 5.904690 4.275340 2.218618 19 C 4.435578 4.400265 2.450294 4.834204 5.824303 20 C 4.743457 4.800815 2.441057 4.681261 6.168074 21 C 4.895604 2.530991 3.608447 6.110535 5.430693 22 C 3.911012 4.573580 6.187781 4.755680 2.436431 23 C 5.069220 5.083163 2.796028 5.175040 6.525590 24 C 4.937790 5.573434 7.042375 5.326477 3.582134 25 C 5.633839 3.474828 4.213066 6.560031 6.142633 26 C 6.167822 6.693927 8.331295 6.609606 4.727895 27 C 5.217882 5.847704 7.064584 5.360177 4.119878 28 C 7.359086 7.827414 9.436527 7.682091 5.975017 29 C 6.580016 7.114523 8.334283 6.632588 5.504948 30 C 7.540979 8.016030 9.442855 7.696669 6.304589 31 C 8.915095 9.339634 10.742370 9.001664 7.714768 32 H 1.094368 2.812893 2.632810 2.149825 2.107520 33 H 2.798714 1.093070 3.463423 4.148719 2.578804 34 H 2.762368 1.089956 2.830298 4.230589 3.123051 35 H 2.165039 4.183896 3.538298 1.090999 2.743275 36 H 2.170679 4.235195 2.692819 1.093000 3.440828 37 H 2.163039 4.699226 4.008579 1.093030 2.718602 38 H 3.219970 2.409442 2.727483 3.780877 3.745832 39 H 3.760615 3.869850 2.130228 3.643612 4.942699 40 H 5.145525 5.084805 3.426292 5.609426 6.464535 41 H 5.628009 5.708585 3.426351 5.389717 7.026214 42 H 5.085713 2.870559 3.918046 6.386632 5.614990 43 H 4.945178 5.450497 7.189329 5.796364 3.496386 44 H 6.480945 4.457806 5.010264 7.274788 6.979162 45 H 6.355245 6.853707 8.594069 6.924609 4.858840 46 H 4.564437 5.266835 6.225789 4.588923 3.712072 47 H 8.298782 8.720610 10.417237 8.661497 6.871741 48 H 7.043151 7.559184 8.588671 6.955376 6.135814 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639412 6.813408 0.000000 19 C 1.384606 2.782693 7.997980 0.000000 20 C 2.758145 1.391151 8.148170 2.424648 0.000000 21 C 3.742935 4.286707 6.824434 4.499866 4.968230 22 C 6.655075 7.289586 1.372928 8.007914 8.556062 23 C 2.367564 2.385271 8.644284 1.386539 1.385670 24 C 7.914905 7.794505 1.469612 9.264963 9.162618 25 C 4.875794 4.315906 7.250856 5.541422 5.041665 26 C 9.121859 9.147761 2.509698 10.487346 10.513568 27 C 8.121995 7.582266 2.480741 9.420633 8.951341 28 C 10.318868 10.143171 3.778386 11.676299 11.521376 29 C 9.442786 8.750533 3.760201 10.724243 10.108995 30 C 10.468108 9.970507 4.270546 11.789303 11.343166 31 C 11.813789 11.188342 5.698901 13.120302 12.550962 32 H 2.736795 3.854836 4.305786 3.967213 4.821424 33 H 4.135535 4.487625 3.626220 5.466238 5.743155 34 H 2.891637 4.124571 4.784477 4.168014 5.118426 35 H 4.549482 3.838865 4.088702 5.567757 4.988324 36 H 3.349536 3.001199 5.341954 4.130819 3.841541 37 H 4.529237 4.629447 4.294605 5.490620 5.573110 38 H 4.015421 2.894846 4.927255 5.069325 4.214412 39 H 3.351799 1.084167 6.605062 3.866798 2.148245 40 H 2.152433 3.866075 8.649925 1.083436 3.410826 41 H 3.842179 2.165465 8.916699 3.400383 1.084119 42 H 3.674000 4.781632 7.097714 4.359204 5.342841 43 H 7.573618 8.328887 2.219608 8.915829 9.582158 44 H 5.761758 4.863844 7.955457 6.322329 5.494449 45 H 9.240454 9.535712 2.743947 10.609748 10.876808 46 H 7.365016 6.628483 2.668007 8.617265 7.984301 47 H 11.247065 11.170486 4.654013 12.613923 12.548001 48 H 9.786648 8.837291 4.627853 11.012397 10.161294 21 22 23 24 25 21 C 0.000000 22 C 6.868424 0.000000 23 C 5.038985 8.845290 0.000000 24 C 7.822921 2.537247 9.798552 0.000000 25 C 2.089115 7.657107 5.589879 7.950184 0.000000 26 C 8.853284 3.024506 11.096562 1.402835 9.053355 27 C 8.006250 3.774774 9.762088 1.402326 7.782277 28 C 9.896590 4.407602 12.201460 2.424257 9.883980 29 C 9.143774 4.956305 10.996114 2.425098 8.729318 30 C 10.032767 5.215398 12.161066 2.801135 9.740355 31 C 11.261595 6.620131 13.431433 4.229510 10.820051 32 H 4.931506 4.210797 4.840123 5.685582 6.023564 33 H 3.201739 3.816632 6.125734 4.655940 3.870454 34 H 2.644476 4.597107 5.108374 6.051324 4.134326 35 H 6.393959 4.864843 5.724145 4.889809 6.514671 36 H 6.129963 5.779642 4.312898 6.390407 6.560405 37 H 6.991927 4.636526 5.929632 5.351371 7.579341 38 H 3.676410 5.657946 5.116611 5.621746 3.139298 39 H 4.675007 7.272103 3.372335 7.416837 4.261140 40 H 5.010715 8.509384 2.162125 9.980681 6.289788 41 H 5.753909 9.428469 2.144576 9.834645 5.507641 42 H 1.081207 6.935611 5.136517 8.211272 3.148889 43 H 7.604448 1.080657 9.816725 2.947162 8.462699 44 H 3.134863 8.476536 6.176541 8.514344 1.081457 45 H 8.990975 2.727272 11.337892 2.164775 9.417327 46 H 7.415530 4.039700 8.860315 2.146299 7.087600 47 H 10.741089 5.067262 13.189871 3.407412 10.788162 48 H 9.482678 5.898457 11.151919 3.408554 8.844993 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788037 0.000000 29 C 2.789100 1.385310 2.426770 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805803 6.137774 8.073136 7.516524 8.388709 33 H 5.718941 4.988265 6.826203 6.224768 7.048983 34 H 7.065460 6.527755 8.289486 7.834946 8.634466 35 H 6.234218 4.667511 7.172229 5.854932 7.014120 36 H 7.690481 6.348904 8.747397 7.589128 8.707668 37 H 6.521944 5.527013 7.615225 6.778670 7.731531 38 H 6.934353 5.295744 7.793264 6.372050 7.552360 39 H 8.799647 7.025600 9.687129 8.101396 9.380805 40 H 11.144393 10.244400 12.382211 11.575458 12.584813 41 H 11.211372 9.492152 12.146072 10.571839 11.859530 42 H 9.173794 8.553943 10.297221 9.747294 10.563110 43 H 2.916546 4.321352 4.252450 5.321116 5.296643 44 H 9.616222 8.197582 10.335344 9.024115 10.067168 45 H 1.084911 3.404011 2.129996 3.873920 3.387606 46 H 3.392540 1.084130 3.872090 2.147038 3.396797 47 H 2.146352 3.872741 1.084712 3.409322 2.158965 48 H 3.873941 2.147964 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788615 0.000000 33 H 8.367524 3.256695 0.000000 34 H 9.997108 2.600977 1.779444 0.000000 35 H 8.255003 3.058773 4.260358 4.740989 0.000000 36 H 9.985860 2.497486 4.714730 4.522953 1.776257 37 H 9.039109 2.474506 4.855648 4.871222 1.774290 38 H 8.721190 4.031731 2.594625 3.460810 3.484216 39 H 10.529912 4.314586 4.524905 4.583840 3.535047 40 H 13.942542 4.492526 6.144224 4.648248 6.438467 41 H 13.004235 5.801145 6.596392 6.118804 5.549838 42 H 11.838037 4.892103 3.585253 2.543787 6.827019 43 H 6.630707 5.143452 4.655546 5.377446 5.921667 44 H 11.050481 6.955091 4.764699 5.186524 7.109863 45 H 4.579662 6.838799 5.894677 7.063731 6.709056 46 H 4.595677 5.569946 4.530534 6.041488 3.793324 47 H 2.674454 8.951079 7.699899 9.117509 8.197190 48 H 2.674572 8.045465 6.734410 8.373525 6.062821 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982285 4.816125 0.000000 39 H 3.159284 4.701273 2.408960 0.000000 40 H 4.934337 6.135765 6.047780 4.950144 0.000000 41 H 4.512614 6.280351 4.763757 2.499238 4.299101 42 H 6.393958 7.165531 4.506867 5.345121 4.649771 43 H 6.815467 5.597754 6.651933 8.332633 9.349336 44 H 7.243791 8.325523 3.662888 4.643128 7.105530 45 H 8.009898 6.750601 7.443686 9.299757 11.177911 46 H 5.506752 4.895865 4.412628 6.015995 9.493114 47 H 9.738126 8.537777 8.813621 10.741120 13.281909 48 H 7.827567 7.179392 6.477370 8.082496 11.921256 41 42 43 44 45 41 H 0.000000 42 H 6.218172 0.000000 43 H 10.473696 7.599138 0.000000 44 H 5.769823 4.166138 9.284389 0.000000 45 H 11.646894 9.189118 2.250984 10.062362 0.000000 46 H 8.477802 8.025491 4.793529 7.478437 4.296689 47 H 13.194796 11.094584 4.700236 11.246056 2.452398 48 H 10.519254 10.174159 6.343607 9.023047 4.958737 46 47 48 46 H 0.000000 47 H 4.956801 0.000000 48 H 2.480055 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758357 0.0624456 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7993731046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000033 0.000007 Rot= 1.000000 -0.000019 -0.000002 0.000003 Ang= -0.00 deg. B after Tr= -0.000002 0.000013 -0.000003 Rot= 1.000000 0.000007 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3347. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3347. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003208 -0.000002297 2 9 0.000000434 -0.000002383 -0.000000569 3 9 -0.000000247 0.000001442 0.000000303 4 8 -0.000000153 0.000001515 0.000000703 5 7 0.000000016 -0.000001008 0.000003071 6 7 0.000000087 -0.000000299 -0.000001501 7 7 -0.000000176 0.000000319 0.000004002 8 7 -0.000000009 -0.000001168 0.000005657 9 7 -0.000000515 0.000002492 -0.000000625 10 6 -0.000000007 0.000000061 0.000000207 11 6 0.000000151 -0.000000422 -0.000001719 12 6 0.000000200 -0.000001309 0.000001420 13 6 -0.000000172 0.000000424 0.000000083 14 6 -0.000000083 0.000001076 -0.000002948 15 6 0.000000331 -0.000001123 -0.000001648 16 6 0.000000123 -0.000000853 -0.000000004 17 6 -0.000000353 0.000002039 0.000000617 18 6 0.000000115 -0.000001258 -0.000001751 19 6 0.000000178 -0.000000495 -0.000000068 20 6 -0.000000484 0.000002380 0.000000632 21 6 0.000000233 -0.000001899 0.000004120 22 6 0.000000728 -0.000002863 -0.000001968 23 6 -0.000000252 0.000001136 0.000000169 24 6 0.000000266 -0.000000415 -0.000001450 25 6 -0.000000296 0.000000201 0.000005478 26 6 0.000000381 -0.000001389 -0.000001750 27 6 -0.000000225 0.000001335 -0.000001089 28 6 0.000000071 -0.000000601 -0.000001544 29 6 -0.000000275 0.000001999 -0.000000673 30 6 -0.000000135 0.000001112 -0.000001135 31 6 -0.000000229 0.000001911 -0.000000776 32 1 0.000000350 -0.000001395 -0.000002063 33 1 0.000000215 -0.000001547 0.000001505 34 1 0.000000387 -0.000002598 0.000001022 35 1 -0.000000285 0.000002130 -0.000002471 36 1 -0.000000179 0.000001623 -0.000002860 37 1 0.000000026 0.000000739 -0.000004190 38 1 -0.000000410 0.000001593 0.000001901 39 1 -0.000000543 0.000003012 0.000000868 40 1 0.000000267 -0.000001514 -0.000000404 41 1 -0.000000692 0.000003656 0.000000908 42 1 0.000000366 -0.000003076 0.000003758 43 1 0.000000826 -0.000003894 -0.000002279 44 1 -0.000000477 0.000001231 0.000006409 45 1 0.000000470 -0.000002690 -0.000002104 46 1 -0.000000313 0.000001957 -0.000000805 47 1 0.000000321 -0.000001316 -0.000001723 48 1 -0.000000577 0.000003338 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006409 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 42 DE= -1.42D-10 DEPred=-1.89D-10 R= 7.52D-01 Trust test= 7.52D-01 RLast= 9.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00005 0.00032 0.00200 0.00340 0.00464 Eigenvalues --- 0.00552 0.00994 0.01212 0.01388 0.01511 Eigenvalues --- 0.01803 0.01883 0.01913 0.02072 0.02083 Eigenvalues --- 0.02135 0.02143 0.02161 0.02173 0.02182 Eigenvalues --- 0.02185 0.02205 0.02214 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02465 Eigenvalues --- 0.02510 0.02542 0.02924 0.03889 0.04785 Eigenvalues --- 0.04891 0.04955 0.05505 0.05606 0.05688 Eigenvalues --- 0.05732 0.05890 0.06384 0.06577 0.07304 Eigenvalues --- 0.07517 0.08058 0.08575 0.09278 0.12389 Eigenvalues --- 0.14014 0.14888 0.15293 0.15887 0.15987 Eigenvalues --- 0.15998 0.16002 0.16005 0.16006 0.16022 Eigenvalues --- 0.16058 0.16070 0.16166 0.16708 0.16971 Eigenvalues --- 0.17770 0.18585 0.19992 0.21891 0.21933 Eigenvalues --- 0.22549 0.22668 0.23227 0.23736 0.24030 Eigenvalues --- 0.24166 0.24512 0.24731 0.24906 0.25001 Eigenvalues --- 0.25050 0.25376 0.25844 0.26379 0.26983 Eigenvalues --- 0.28102 0.28737 0.29325 0.30234 0.31896 Eigenvalues --- 0.32154 0.32860 0.33849 0.34458 0.34490 Eigenvalues --- 0.34551 0.34601 0.34798 0.35096 0.35339 Eigenvalues --- 0.35400 0.35406 0.35425 0.35484 0.35538 Eigenvalues --- 0.35609 0.35629 0.35789 0.35989 0.36006 Eigenvalues --- 0.36358 0.41336 0.41976 0.42447 0.42773 Eigenvalues --- 0.42959 0.44147 0.45314 0.45532 0.46317 Eigenvalues --- 0.46709 0.46818 0.47574 0.47613 0.47818 Eigenvalues --- 0.48671 0.48887 0.49607 0.50609 0.52250 Eigenvalues --- 0.53123 0.54266 0.56350 0.57122 0.61436 Eigenvalues --- 0.63174 0.65483 1.26292 Eigenvalue 1 is 4.71D-05 Eigenvector: D91 D92 D89 D90 D15 1 0.50163 0.50012 0.46959 0.46808 -0.07731 D14 D13 D86 D104 D102 1 -0.07461 -0.07406 0.06365 0.06085 0.05936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.19578688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95385 0.04615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53071 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53393 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000942 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-3.096969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750520 -1.702412 2.567302 2 9 0 -3.564858 -1.123688 1.733677 3 9 0 -6.998857 -1.094741 -1.439086 4 8 0 -0.862914 0.286151 -1.253074 5 7 0 -2.130331 2.033798 0.730958 6 7 0 1.549481 -1.022085 0.232246 7 7 0 -1.827285 2.736077 -0.380883 8 7 0 -3.508275 3.733282 0.739256 9 7 0 8.649970 0.932140 -1.676163 10 6 0 -1.553558 -0.210344 -0.135654 11 6 0 -0.885178 -1.562759 0.261376 12 6 0 -1.430496 0.801074 1.026834 13 6 0 -3.029084 -0.453237 -0.475045 14 6 0 -0.803293 -2.512702 -0.934674 15 6 0 0.478634 -1.383554 0.871177 16 6 0 -3.962358 -0.893982 0.463662 17 6 0 -3.506430 -0.242232 -1.770092 18 6 0 2.650071 -0.968149 1.057080 19 6 0 -5.297374 -1.116865 0.171791 20 6 0 -4.837840 -0.452393 -2.114301 21 6 0 -3.134158 2.638741 1.382400 22 6 0 2.402171 -1.305796 2.364547 23 6 0 -5.712291 -0.886663 -1.131030 24 6 0 3.945755 -0.567259 0.491173 25 6 0 -2.683490 3.743223 -0.332656 26 6 0 5.118665 -0.564231 1.260730 27 6 0 4.019835 -0.175400 -0.853252 28 6 0 6.328849 -0.179579 0.709308 29 6 0 5.225133 0.210892 -1.416383 30 6 0 6.388952 0.211465 -0.636092 31 6 0 7.635382 0.608694 -1.209570 32 1 0 -1.527619 -2.010136 1.026075 33 1 0 -0.372808 1.031080 1.179133 34 1 0 -1.846732 0.399847 1.950831 35 1 0 -0.147277 -2.099168 -1.702078 36 1 0 -1.794225 -2.673837 -1.366807 37 1 0 -0.404516 -3.479768 -0.617699 38 1 0 -1.062299 1.240223 -1.313477 39 1 0 -2.799443 0.089413 -2.522157 40 1 0 -5.985153 -1.457722 0.936389 41 1 0 -5.196018 -0.285549 -3.123849 42 1 0 -3.547613 2.257729 2.305922 43 1 0 3.084935 -1.341319 3.201442 44 1 0 -2.703844 4.507555 -1.097463 45 1 0 5.093485 -0.868823 2.301701 46 1 0 3.113827 -0.177858 -1.448636 47 1 0 7.229994 -0.181632 1.313074 48 1 0 5.271554 0.513319 -2.457190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744898 4.675427 0.000000 4 O 4.599220 4.267180 6.292159 0.000000 5 N 5.062680 3.610128 6.180566 2.932064 0.000000 6 N 2.560014 5.331142 8.710494 3.120465 4.809174 7 N 5.919211 4.731628 6.522279 2.773601 1.349527 8 N 7.143239 4.958047 6.343434 4.780171 2.187932 9 N 9.346078 12.847391 15.781326 9.544174 11.100576 10 C 3.852403 2.893773 5.668543 1.404323 2.473835 11 C 2.830601 3.088873 6.362993 2.390088 3.834858 12 C 3.660234 2.959701 6.378207 2.405260 1.448075 13 C 5.010162 2.369601 4.135214 2.417503 2.906466 14 C 3.915960 4.083589 6.375739 2.817537 5.020560 15 C 1.747121 4.142615 7.831577 3.016639 4.301704 16 C 5.223991 1.350447 3.589022 3.734495 3.464054 17 C 6.250339 3.613416 3.610178 2.744936 3.650919 18 C 2.535391 6.253584 9.967381 4.387612 5.654228 19 C 6.531336 2.332626 2.343174 4.864476 4.502167 20 C 7.396602 4.108291 2.353407 4.133666 4.648360 21 C 5.944773 3.803257 6.069232 4.199876 1.340896 22 C 1.710663 6.003049 10.143545 5.126623 5.862174 23 C 7.490730 3.588063 1.339196 4.990677 4.982623 24 C 3.975979 7.633003 11.126036 5.185943 6.613760 25 C 7.060957 5.360350 6.576662 4.014101 2.087915 26 C 4.699285 8.714370 12.425972 6.543825 7.718702 27 C 4.971959 8.069635 11.072487 4.920785 6.724197 28 C 6.073624 9.991301 13.530738 7.469223 8.743983 29 C 6.289089 9.432281 12.293540 6.090702 7.876352 30 C 6.761403 10.318758 13.475326 7.278448 8.818612 31 C 8.185798 11.709364 14.734833 8.504525 10.058117 32 H 2.767669 2.331702 6.070371 3.302921 4.099239 33 H 3.265096 3.890979 7.434966 2.590512 2.072485 34 H 3.397830 2.306571 6.345843 3.353480 2.058716 35 H 4.380760 4.943261 6.929804 2.530511 5.189757 36 H 4.785040 3.892442 5.439390 3.105125 5.164825 37 H 3.825877 4.589972 7.060337 3.846554 5.932683 38 H 5.196716 4.597393 6.380483 0.976553 2.439297 39 H 6.458751 4.491057 4.495591 2.323666 3.848519 40 H 6.934626 2.570034 2.608109 5.837138 5.205052 41 H 8.352126 5.192178 2.596814 4.754202 5.444019 42 H 5.850212 3.429539 6.097149 4.874545 2.130574 43 H 2.445816 6.813328 11.103070 6.170647 6.685336 44 H 7.995425 6.361414 7.067501 4.607981 3.129140 45 H 4.430210 8.680698 12.659750 7.032004 7.942038 46 H 4.902779 7.458320 10.154169 4.008493 6.094526 47 H 6.772698 10.844040 14.521307 8.502887 9.636529 48 H 7.112998 9.915913 12.417141 6.255654 8.201467 6 7 8 9 10 6 N 0.000000 7 N 5.089425 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607757 10.710033 12.708406 0.000000 10 C 3.228486 2.969252 4.487603 10.382216 0.000000 11 C 2.494141 4.447476 5.929339 10.044781 1.559932 12 C 3.582672 2.425561 3.605234 10.437393 1.545797 13 C 4.667666 3.409532 4.385327 11.822109 1.533415 14 C 3.019800 5.376330 7.009372 10.088654 2.549938 15 C 1.298310 4.884288 6.488055 8.866912 2.553416 16 C 5.518182 4.295245 4.657652 12.922245 2.574658 17 C 5.493611 3.690494 4.701228 12.213355 2.546785 18 C 1.376430 5.986296 7.754334 6.861523 4.434792 19 C 6.847777 5.214607 5.200656 14.217656 3.864254 20 C 6.828521 4.715349 5.237405 13.565762 3.841893 21 C 6.054831 2.196944 1.323487 12.293615 3.594451 22 C 2.313932 6.462385 7.935191 7.769857 4.806122 23 C 7.389871 5.364722 5.449730 14.487228 4.329347 24 C 2.452762 6.708241 8.609226 5.392141 5.546417 25 C 6.398852 1.322783 1.352540 11.753915 4.116582 26 C 3.742524 7.863405 9.652184 4.830588 6.825956 27 C 2.828044 6.548942 8.630546 4.831354 5.619508 28 C 4.876450 8.729953 10.586803 3.509130 7.927625 29 C 4.212912 7.562104 9.660561 3.509586 6.911466 30 C 5.069135 8.599148 10.594805 2.591008 7.969430 31 C 6.463471 9.734194 11.736356 1.162633 9.287665 32 H 3.327905 4.959422 6.082115 10.933545 2.142320 33 H 2.967705 2.730599 4.162517 9.464303 2.159622 34 H 4.063212 3.300793 3.916686 11.118416 2.193560 35 H 2.789391 5.286546 7.160579 9.304894 2.828244 36 H 4.057786 5.499118 6.958782 11.053505 2.764499 37 H 3.252802 6.380994 7.968861 10.127635 3.498828 38 H 3.785325 1.921591 4.051155 9.723920 1.932032 39 H 5.266431 3.540476 4.941360 11.511514 2.708778 40 H 7.579994 6.050704 5.755025 15.057347 4.726972 41 H 7.570179 5.291733 5.824350 13.974618 4.711951 42 H 6.406066 3.226030 2.152499 12.899428 4.003616 43 H 3.357925 7.320391 8.676656 7.741399 5.825026 44 H 7.101818 2.102375 2.149452 11.917532 4.950435 45 H 4.106836 8.251583 9.879823 5.631647 7.110378 46 H 2.446480 5.834869 7.996007 5.650907 4.848655 47 H 5.843182 9.665238 11.444049 3.491756 8.902270 48 H 4.841938 7.723032 9.882856 3.492722 7.245369 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523824 2.526741 0.000000 14 C 1.529587 3.901540 3.067051 0.000000 15 C 1.504644 2.905444 3.870645 2.485842 0.000000 16 C 3.155506 3.098500 1.395145 3.815140 4.486442 17 C 3.569540 3.636040 1.396255 3.627659 4.915247 18 C 3.672151 4.447707 5.904689 4.275331 2.218617 19 C 4.435574 4.400265 2.450293 4.834189 5.824304 20 C 4.743447 4.800823 2.441057 4.681234 6.168065 21 C 4.895631 2.530991 3.608528 6.110576 5.430697 22 C 3.911013 4.573589 6.187785 4.755680 2.436431 23 C 5.069213 5.083169 2.796028 5.175019 6.525587 24 C 4.937787 5.573450 7.042369 5.326467 3.582132 25 C 5.633847 3.474830 4.213073 6.560043 6.142644 26 C 6.167811 6.694048 8.331330 6.609533 4.727889 27 C 5.217884 5.847592 7.064524 5.360241 4.119879 28 C 7.359077 7.827512 9.436551 7.682031 5.975013 29 C 6.580017 7.114424 8.334224 6.632642 5.504948 30 C 7.540974 8.016030 9.442837 7.696664 6.304586 31 C 8.915090 9.339628 10.742349 9.001662 7.714765 32 H 1.094368 2.812887 2.632811 2.149827 2.107522 33 H 2.798713 1.093070 3.463424 4.148721 2.578807 34 H 2.762366 1.089956 2.830297 4.230585 3.123059 35 H 2.165037 4.183899 3.538292 1.090998 2.743266 36 H 2.170678 4.235189 2.692802 1.093000 3.440827 37 H 2.163039 4.699227 4.008566 1.093030 2.718606 38 H 3.219975 2.409456 2.727457 3.780876 3.745850 39 H 3.760603 3.869860 2.130228 3.643586 4.942685 40 H 5.145525 5.084805 3.426293 5.609415 6.464541 41 H 5.627998 5.708596 3.426351 5.389687 7.026202 42 H 5.085750 2.870557 3.918161 6.386687 5.614989 43 H 4.945181 5.450494 7.189331 5.796371 3.496387 44 H 6.480949 4.457809 5.010254 7.274793 6.979175 45 H 6.355225 6.853917 8.594136 6.924483 4.858827 46 H 4.564442 5.266606 6.225678 4.589062 3.712073 47 H 8.298771 8.720765 10.417285 8.661407 6.871736 48 H 7.043157 7.559016 8.588582 6.955476 6.135817 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813396 0.000000 19 C 1.384605 2.782692 7.997983 0.000000 20 C 2.758145 1.391151 8.148158 2.424647 0.000000 21 C 3.743011 4.286817 6.824427 4.499961 4.968356 22 C 6.655088 7.289580 1.372928 8.007925 8.556059 23 C 2.367564 2.385271 8.644280 1.386540 1.385669 24 C 7.914908 7.794486 1.469612 9.264961 9.162599 25 C 4.875787 4.315936 7.250880 5.541418 5.041694 26 C 9.121899 9.147777 2.509697 10.487376 10.513578 27 C 8.121948 7.582198 2.480740 9.420586 8.951278 28 C 10.318898 10.143178 3.778385 11.676321 11.521377 29 C 9.442739 8.750464 3.760199 10.724196 10.108930 30 C 10.468099 9.970475 4.270544 11.789289 11.343133 31 C 11.813777 11.188307 5.698899 13.120285 12.550924 32 H 2.736798 3.854832 4.305786 3.967213 4.821419 33 H 4.135533 4.487632 3.626239 5.466237 5.743162 34 H 2.891633 4.124576 4.784501 4.168012 5.118431 35 H 4.549478 3.838847 4.088681 5.567747 4.988304 36 H 3.349523 3.001165 5.341944 4.130799 3.841504 37 H 4.529224 4.629419 4.294604 5.490598 5.573076 38 H 4.015396 2.894814 4.927285 5.069295 4.214378 39 H 3.351799 1.084167 6.605042 3.866797 2.148246 40 H 2.152434 3.866074 8.649934 1.083436 3.410825 41 H 3.842179 2.165466 8.916682 3.400383 1.084119 42 H 3.674128 4.781777 7.097689 4.359365 5.343017 43 H 7.573632 8.328880 2.219606 8.915843 9.582154 44 H 5.761734 4.863851 7.955488 6.322303 5.494451 45 H 9.240526 9.535757 2.743942 10.609806 10.876843 46 H 7.364925 6.628369 2.668003 8.617181 7.984202 47 H 11.247120 11.170514 4.654013 12.613966 12.548021 48 H 9.786574 8.837192 4.627852 11.012324 10.161202 21 22 23 24 25 21 C 0.000000 22 C 6.868401 0.000000 23 C 5.039105 8.845295 0.000000 24 C 7.822909 2.537246 9.798542 0.000000 25 C 2.089114 7.657117 5.589891 7.950210 0.000000 26 C 8.853413 3.024511 11.096580 1.402835 9.053544 27 C 8.006070 3.774767 9.762036 1.402326 7.782107 28 C 9.896691 4.407604 12.201470 2.424255 9.884144 29 C 9.143599 4.956298 10.996059 2.425097 8.729155 30 C 10.032727 5.215394 12.161042 2.801133 9.740358 31 C 11.261545 6.620126 13.431405 4.229508 10.820044 32 H 4.931531 4.210802 4.840121 5.685582 6.023564 33 H 3.201710 3.816635 6.125739 4.655960 3.870462 34 H 2.644470 4.597126 5.108377 6.051348 4.134323 35 H 6.394001 4.864829 5.724129 4.889785 6.514692 36 H 6.130012 5.779644 4.312867 6.390393 6.560405 37 H 6.991960 4.636534 5.929602 5.351370 7.579351 38 H 3.676440 5.657970 5.116578 5.621775 3.139311 39 H 4.675112 7.272089 3.372335 7.416810 4.261184 40 H 5.010799 8.509403 2.162125 9.980685 6.289776 41 H 5.754043 9.428461 2.144576 9.834620 5.507682 42 H 1.081207 6.935566 5.136699 8.211239 3.148888 43 H 7.604401 1.080658 9.816731 2.947158 8.462691 44 H 3.134862 8.476553 6.176526 8.514380 1.081457 45 H 8.991232 2.727282 11.337935 2.164772 9.417650 46 H 7.415209 4.039687 8.860228 2.146298 7.087254 47 H 10.741274 5.067269 13.189900 3.407412 10.788423 48 H 9.482398 5.898448 11.151839 3.408554 8.844696 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451631 2.451594 1.428375 32 H 6.805791 6.137782 8.073126 7.516530 8.388707 33 H 5.719087 4.988135 6.826319 6.224657 7.048986 34 H 7.065582 6.527664 8.289586 7.834865 8.634475 35 H 6.234132 4.667570 7.172155 5.854980 7.014102 36 H 7.690412 6.348954 8.747337 7.589170 8.707657 37 H 6.521839 5.527135 7.615143 6.778777 7.731542 38 H 6.934472 5.295647 7.793366 6.371963 7.552372 39 H 8.799654 7.025519 9.687127 8.101316 9.380764 40 H 11.144429 10.244362 12.382240 11.575419 12.584807 41 H 11.211373 9.492086 12.146064 10.571769 11.859489 42 H 9.173891 8.553758 10.297288 9.747111 10.563048 43 H 2.916554 4.321337 4.252452 5.321101 5.296634 44 H 9.616431 8.197412 10.335530 9.023952 10.067184 45 H 1.084911 3.404011 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147040 3.396799 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788614 0.000000 33 H 8.367521 3.256687 0.000000 34 H 9.997111 2.600966 1.779445 0.000000 35 H 8.254989 3.058773 4.260362 4.740988 0.000000 36 H 9.985850 2.497491 4.714726 4.522943 1.776257 37 H 9.039125 2.474505 4.855652 4.871217 1.774291 38 H 8.721196 4.031732 2.594657 3.460819 3.484222 39 H 10.529867 4.314578 4.524913 4.583846 3.535025 40 H 13.942532 4.492529 6.144223 4.648245 6.438460 41 H 13.004190 5.801139 6.596402 6.118811 5.549814 42 H 11.837963 4.892142 3.585207 2.543779 6.827071 43 H 6.630697 5.143461 4.655534 5.377456 5.921658 44 H 11.050487 6.955086 4.764714 5.186521 7.109879 45 H 4.579663 6.838775 5.894926 7.063941 6.708918 46 H 4.595680 5.569961 4.530268 6.041297 3.793476 47 H 2.674451 8.951066 7.700079 9.117665 8.197085 48 H 2.674571 8.045478 6.734222 8.373382 6.062921 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982264 4.816130 0.000000 39 H 3.159247 4.701243 2.408930 0.000000 40 H 4.934322 6.135746 6.047752 4.950143 0.000000 41 H 4.512573 6.280312 4.763724 2.499240 4.299100 42 H 6.394033 7.165577 4.506901 5.345250 4.649924 43 H 6.815476 5.597774 6.651947 8.332616 9.349359 44 H 7.243780 8.325528 3.662894 4.643153 7.105497 45 H 8.009780 6.750404 7.443874 9.299792 11.177974 46 H 5.506866 4.896101 4.412397 6.015866 9.493042 47 H 9.738038 8.537642 8.813771 10.741139 13.281958 48 H 7.827652 7.179572 6.477203 8.082383 11.921194 41 42 43 44 45 41 H 0.000000 42 H 6.218353 0.000000 43 H 10.473688 7.599066 0.000000 44 H 5.769837 4.166137 9.284389 0.000000 45 H 11.646917 9.189338 2.251013 10.062709 0.000000 46 H 8.477704 8.025184 4.793507 7.478082 4.296686 47 H 13.194804 11.094731 4.700247 11.246346 2.452404 48 H 10.519159 10.173885 6.343588 9.022736 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480059 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0624458 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7987216324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000007 -0.000003 Rot= 1.000000 0.000004 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1632 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000853 -0.000002843 -0.000002374 2 9 0.000000226 -0.000002331 -0.000000695 3 9 -0.000001098 0.000001339 0.000000018 4 8 -0.000000749 0.000001623 0.000000185 5 7 0.000000006 -0.000000170 0.000004066 6 7 0.000000241 -0.000000176 -0.000001767 7 7 -0.000000149 0.000000855 0.000004096 8 7 -0.000000025 -0.000000587 0.000005545 9 7 -0.000000299 0.000002469 -0.000000351 10 6 -0.000000190 -0.000000540 0.000000711 11 6 0.000000153 0.000000030 -0.000001614 12 6 -0.000000009 -0.000002035 0.000001022 13 6 -0.000000046 0.000000423 0.000000258 14 6 -0.000000164 0.000001252 -0.000002595 15 6 -0.000000059 -0.000001303 -0.000001577 16 6 0.000000797 -0.000000781 0.000000105 17 6 -0.000000243 0.000002172 0.000000676 18 6 0.000000487 -0.000001080 -0.000001563 19 6 -0.000000859 -0.000000568 -0.000000668 20 6 -0.000000587 0.000002446 0.000000368 21 6 0.000000082 -0.000003305 0.000003976 22 6 0.000000586 -0.000003185 -0.000002119 23 6 0.000001026 0.000001158 0.000001086 24 6 -0.000000133 -0.000000428 -0.000001609 25 6 -0.000000084 0.000000027 0.000004736 26 6 0.000000323 -0.000001516 -0.000001669 27 6 -0.000000239 0.000001176 -0.000000370 28 6 0.000000295 -0.000000480 -0.000001775 29 6 -0.000000223 0.000002175 -0.000001307 30 6 -0.000000213 0.000000865 -0.000000236 31 6 -0.000000396 0.000002046 -0.000001628 32 1 0.000000351 -0.000001513 -0.000002157 33 1 0.000000191 -0.000001392 0.000001455 34 1 0.000000635 -0.000002444 0.000001164 35 1 -0.000000261 0.000002011 -0.000002666 36 1 -0.000000142 0.000001483 -0.000002917 37 1 0.000000132 0.000000675 -0.000004281 38 1 0.000000095 0.000001550 0.000002047 39 1 -0.000000758 0.000003012 0.000000764 40 1 0.000000439 -0.000001502 -0.000000265 41 1 -0.000000577 0.000003684 0.000000926 42 1 0.000000488 -0.000003039 0.000003879 43 1 0.000000784 -0.000003953 -0.000002180 44 1 -0.000000517 0.000001304 0.000006425 45 1 0.000000446 -0.000002636 -0.000002069 46 1 -0.000000178 0.000002064 -0.000001062 47 1 0.000000203 -0.000001337 -0.000001612 48 1 -0.000000640 0.000003303 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006425 RMS 0.000001770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000878 RMS 0.000000163 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 41 43 DE= 8.00D-11 DEPred=-3.10D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 5.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00003 0.00180 0.00270 0.00308 0.00424 Eigenvalues --- 0.00550 0.00978 0.01076 0.01384 0.01513 Eigenvalues --- 0.01795 0.01867 0.01892 0.02072 0.02078 Eigenvalues --- 0.02135 0.02143 0.02158 0.02175 0.02181 Eigenvalues --- 0.02185 0.02205 0.02213 0.02217 0.02236 Eigenvalues --- 0.02244 0.02268 0.02277 0.02292 0.02468 Eigenvalues --- 0.02511 0.02545 0.02862 0.03865 0.04811 Eigenvalues --- 0.04842 0.04950 0.05459 0.05539 0.05690 Eigenvalues --- 0.05702 0.05885 0.06417 0.06598 0.07354 Eigenvalues --- 0.07471 0.08093 0.08812 0.09020 0.10722 Eigenvalues --- 0.12463 0.14982 0.15270 0.15862 0.15984 Eigenvalues --- 0.15996 0.16002 0.16004 0.16006 0.16021 Eigenvalues --- 0.16051 0.16073 0.16229 0.16666 0.16955 Eigenvalues --- 0.17897 0.18478 0.19189 0.21746 0.21909 Eigenvalues --- 0.22362 0.22595 0.23317 0.23652 0.24077 Eigenvalues --- 0.24137 0.24442 0.24751 0.24873 0.24982 Eigenvalues --- 0.25075 0.25353 0.25917 0.26150 0.26809 Eigenvalues --- 0.28064 0.28158 0.29309 0.30313 0.31710 Eigenvalues --- 0.32088 0.32398 0.33949 0.34456 0.34488 Eigenvalues --- 0.34556 0.34576 0.34798 0.35049 0.35355 Eigenvalues --- 0.35398 0.35406 0.35422 0.35493 0.35544 Eigenvalues --- 0.35613 0.35645 0.35822 0.35915 0.36007 Eigenvalues --- 0.36487 0.41268 0.41793 0.42126 0.42579 Eigenvalues --- 0.43077 0.43604 0.45307 0.45597 0.46515 Eigenvalues --- 0.46749 0.46913 0.47542 0.47612 0.47874 Eigenvalues --- 0.48834 0.48887 0.49554 0.51053 0.52058 Eigenvalues --- 0.53199 0.54328 0.56604 0.57073 0.61646 Eigenvalues --- 0.62962 0.65693 1.26068 Eigenvalue 1 is 3.48D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50939 -0.50771 -0.47651 -0.47482 -0.06517 D86 D102 D4 D111 D88 1 -0.06511 -0.06350 0.05391 0.05020 -0.03347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.81844158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77081 0.22919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53071 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 0.00000 -0.00000 0.00000 -0.00000 2.73647 R9 2.53393 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06805 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00001 0.00001 1.86944 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90847 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 0.00000 0.00000 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1.89124 A36 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 -0.00000 -0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A39 2.08242 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 2.13395 0.00000 -0.00000 0.00000 0.00000 2.13395 A43 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 A44 2.09287 -0.00000 -0.00000 -0.00000 -0.00000 2.09286 A45 2.00057 0.00000 -0.00000 -0.00000 -0.00000 2.00057 A46 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A47 2.20557 -0.00000 0.00000 -0.00000 -0.00000 2.20557 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 -0.00000 -0.00000 -0.00000 -0.00000 2.11059 A50 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A54 1.92691 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2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 -0.00000 -0.00001 2.09959 A75 2.09102 -0.00000 0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A80 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A82 2.09454 0.00000 0.00000 -0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 A85 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D4 3.13642 0.00000 0.00001 -0.00001 0.00000 3.13643 D5 -2.80979 0.00000 0.00001 0.00006 0.00007 -2.80972 D6 -0.72978 0.00000 0.00001 0.00006 0.00007 -0.72971 D7 1.39169 0.00000 0.00001 0.00006 0.00007 1.39176 D8 3.10492 -0.00000 -0.00001 -0.00002 -0.00003 3.10489 D9 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D10 -0.98541 -0.00000 -0.00001 -0.00005 -0.00006 -0.98547 D11 1.10067 -0.00000 -0.00001 -0.00005 -0.00006 1.10061 D12 -3.12286 -0.00000 -0.00001 -0.00005 -0.00006 -3.12293 D13 2.11057 -0.00000 -0.00002 -0.00007 -0.00010 2.11047 D14 -2.08653 -0.00000 -0.00002 -0.00007 -0.00010 -2.08663 D15 -0.02688 -0.00000 -0.00003 -0.00008 -0.00010 -0.02698 D16 -0.00541 -0.00000 -0.00000 -0.00001 -0.00001 -0.00542 D17 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D18 -3.10519 0.00000 0.00001 0.00002 0.00003 -3.10516 D19 0.04381 0.00000 0.00001 0.00003 0.00004 0.04384 D20 -0.00735 0.00000 -0.00000 0.00000 -0.00000 -0.00735 D21 -3.12282 0.00000 -0.00000 0.00000 0.00000 -3.12282 D22 0.00415 0.00000 0.00000 -0.00000 0.00000 0.00415 D23 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D24 0.00508 0.00000 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0.00000 -0.00000 -0.00002 -0.00002 -3.11738 D61 1.06333 -0.00000 -0.00000 -0.00002 -0.00002 1.06331 D62 -1.02557 0.00000 -0.00000 -0.00002 -0.00002 -1.02559 D63 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 D64 -1.24650 -0.00000 0.00000 -0.00000 -0.00000 -1.24650 D65 -2.18049 0.00000 0.00000 0.00000 0.00001 -2.18048 D66 0.93322 0.00000 0.00000 0.00000 0.00000 0.93323 D67 -0.11506 -0.00000 0.00000 0.00000 0.00000 -0.11506 D68 2.99865 -0.00000 0.00000 -0.00000 -0.00000 2.99865 D69 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D70 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D71 3.13604 0.00000 0.00000 0.00001 0.00001 3.13605 D72 -0.00469 0.00000 0.00000 0.00000 0.00001 -0.00468 D73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D74 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 -0.00000 -0.00000 -0.00001 -0.00001 -3.13863 D78 0.00300 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.222172D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702416 2.567291 2 9 0 -3.564852 -1.123709 1.733683 3 9 0 -6.998876 -1.094718 -1.439053 4 8 0 -0.862931 0.286146 -1.253085 5 7 0 -2.130321 2.033795 0.730958 6 7 0 1.549483 -1.022080 0.232235 7 7 0 -1.827221 2.736104 -0.380850 8 7 0 -3.508311 3.733242 0.739201 9 7 0 8.649989 0.932130 -1.676144 10 6 0 -1.553562 -0.210349 -0.135657 11 6 0 -0.885177 -1.562761 0.261369 12 6 0 -1.430491 0.801067 1.026832 13 6 0 -3.029092 -0.453237 -0.475035 14 6 0 -0.803293 -2.512707 -0.934679 15 6 0 0.478636 -1.383553 0.871166 16 6 0 -3.962359 -0.893991 0.463673 17 6 0 -3.506450 -0.242208 -1.770076 18 6 0 2.650074 -0.968145 1.057070 19 6 0 -5.297379 -1.116868 0.171811 20 6 0 -4.837863 -0.452362 -2.114275 21 6 0 -3.134209 2.638694 1.382345 22 6 0 2.402173 -1.305798 2.364536 23 6 0 -5.712306 -0.886647 -1.131002 24 6 0 3.945758 -0.567253 0.491168 25 6 0 -2.683456 3.743226 -0.332658 26 6 0 5.118661 -0.564204 1.260736 27 6 0 4.019849 -0.175415 -0.853262 28 6 0 6.328848 -0.179554 0.709320 29 6 0 5.225150 0.210874 -1.416390 30 6 0 6.388961 0.211466 -0.636086 31 6 0 7.635394 0.608690 -1.209561 32 1 0 -1.527614 -2.010142 1.026069 33 1 0 -0.372802 1.031074 1.179126 34 1 0 -1.846721 0.399843 1.950831 35 1 0 -0.147297 -2.099166 -1.702098 36 1 0 -1.794227 -2.673866 -1.366796 37 1 0 -0.404490 -3.479764 -0.617707 38 1 0 -1.062260 1.240231 -1.313455 39 1 0 -2.799473 0.089448 -2.522143 40 1 0 -5.985150 -1.457733 0.936413 41 1 0 -5.196049 -0.285500 -3.123817 42 1 0 -3.547711 2.257650 2.305834 43 1 0 3.084936 -1.341326 3.201432 44 1 0 -2.703780 4.507576 -1.097449 45 1 0 5.093473 -0.868774 2.301713 46 1 0 3.113849 -0.177886 -1.448658 47 1 0 7.229986 -0.181591 1.313097 48 1 0 5.271578 0.513283 -2.457202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433088 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599227 4.267183 6.292153 0.000000 5 N 5.062673 3.610148 6.180564 2.932061 0.000000 6 N 2.560015 5.331143 8.710506 3.120476 4.809163 7 N 5.919186 4.731677 6.522347 2.773615 1.349527 8 N 7.143246 4.958040 6.343346 4.780137 2.187932 9 N 9.346075 12.847401 15.781360 9.544209 11.100580 10 C 3.852402 2.893776 5.668545 1.404324 2.473834 11 C 2.830600 3.088872 6.363004 2.390089 3.834855 12 C 3.660228 2.959713 6.378206 2.405263 1.448075 13 C 5.010159 2.369601 4.135217 2.417499 2.906465 14 C 3.915956 4.083587 6.375762 2.817538 5.020561 15 C 1.747122 4.142613 7.831585 3.016644 4.301695 16 C 5.223986 1.350447 3.589024 3.734493 3.464064 17 C 6.250343 3.613416 3.610179 2.744928 3.650903 18 C 2.535391 6.253583 9.967391 4.387627 5.654217 19 C 6.531334 2.332625 2.343175 4.864474 4.502175 20 C 7.396605 4.108290 2.353407 4.133658 4.648345 21 C 5.944786 3.803231 6.069127 4.199842 1.340895 22 C 1.710661 6.003043 10.143549 5.126634 5.862164 23 C 7.490729 3.588061 1.339198 4.990670 4.982620 24 C 3.975977 7.633003 11.126050 5.185961 6.613749 25 C 7.060944 5.360380 6.576676 4.014087 2.087915 26 C 4.699279 8.714362 12.425981 6.543839 7.718678 27 C 4.971961 8.069648 11.072514 4.920816 6.724206 28 C 6.073620 9.991298 13.530752 7.469243 8.743965 29 C 6.289091 9.432295 12.293571 6.090736 7.876363 30 C 6.761400 10.318763 13.475350 7.278475 8.818608 31 C 8.185795 11.709372 14.734861 8.504555 10.058117 32 H 2.767666 2.331698 6.070381 3.302921 4.099240 33 H 3.265093 3.890990 7.434966 2.590521 2.072481 34 H 3.397822 2.306585 6.345844 3.353483 2.058718 35 H 4.380773 4.943257 6.929809 2.530506 5.189751 36 H 4.785030 3.892437 5.439421 3.105143 5.164843 37 H 3.825864 4.589980 7.060381 3.846551 5.932683 38 H 5.196686 4.597415 6.380531 0.976553 2.439287 39 H 6.458761 4.491058 4.495589 2.323659 3.848495 40 H 6.934619 2.570030 2.608114 5.837135 5.205064 41 H 8.352131 5.192177 2.596815 4.754191 5.443998 42 H 5.850240 3.429466 6.096974 4.874502 2.130572 43 H 2.445812 6.813319 11.103071 6.170660 6.685326 44 H 7.995406 6.361455 7.067548 4.607973 3.129140 45 H 4.430202 8.680681 12.659750 7.032011 7.942000 46 H 4.902789 7.458345 10.154205 4.008535 6.094553 47 H 6.772690 10.844030 14.521317 8.502904 9.636501 48 H 7.113000 9.915934 12.417179 6.255692 8.201489 6 7 8 9 10 6 N 0.000000 7 N 5.089395 0.000000 8 N 6.960702 2.252746 0.000000 9 N 7.607762 10.709997 12.708438 0.000000 10 C 3.228488 2.969275 4.487575 10.382236 0.000000 11 C 2.494144 4.447486 5.929317 10.044791 1.559932 12 C 3.582665 2.425558 3.605235 10.437400 1.545797 13 C 4.667671 3.409583 4.385274 11.822133 1.533415 14 C 3.019803 5.376353 7.009342 10.088667 2.549940 15 C 1.298310 4.884270 6.488047 8.866916 2.553415 16 C 5.518186 4.295303 4.657614 12.922263 2.574659 17 C 5.493624 3.690542 4.701136 12.213390 2.546785 18 C 1.376431 5.986255 7.754340 6.861523 4.434795 19 C 6.847784 5.214674 5.200603 14.217679 3.864257 20 C 6.828534 4.715404 5.237301 13.565800 3.841892 21 C 6.054831 2.196944 1.323489 12.293658 3.594415 22 C 2.313933 6.462345 7.935205 7.769853 4.806123 23 C 7.389881 5.364787 5.449645 14.487259 4.329347 24 C 2.452763 6.708194 8.609235 5.392141 5.546423 25 C 6.398828 1.322783 1.352541 11.753901 4.116579 26 C 3.742525 7.863340 9.652185 4.830586 6.825956 27 C 2.828048 6.548919 8.630569 4.831355 5.619527 28 C 4.876453 8.729891 10.586811 3.509128 7.927630 29 C 4.212917 7.562081 9.660589 3.509588 6.911486 30 C 5.069139 8.599104 10.594825 2.591009 7.969443 31 C 6.463474 9.734153 11.736382 1.162634 9.287680 32 H 3.327907 4.959439 6.082098 10.933551 2.142320 33 H 2.967697 2.730566 4.162531 9.464308 2.159625 34 H 4.063205 3.300793 3.916693 11.118417 2.193561 35 H 2.789412 5.286556 7.160541 9.304927 2.828242 36 H 4.057794 5.499177 6.958760 11.053531 2.764514 37 H 3.252787 6.381009 7.968837 10.127620 3.498830 38 H 3.785288 1.921601 4.051131 9.723902 1.932037 39 H 5.266451 3.540508 4.941261 11.511559 2.708780 40 H 7.579997 6.050770 5.754985 15.057364 4.726973 41 H 7.570194 5.291782 5.824230 13.974662 4.711949 42 H 6.406077 3.226030 2.152501 12.899497 4.003564 43 H 3.357926 7.320346 8.676677 7.741393 5.825027 44 H 7.101788 2.102375 2.149453 11.917498 4.950440 45 H 4.106837 8.251503 9.879812 5.631644 7.110370 46 H 2.446489 5.834871 7.996040 5.650906 4.848685 47 H 5.843184 9.665164 11.444050 3.491754 8.902271 48 H 4.841942 7.723025 9.882893 3.492728 7.245395 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523828 2.526739 0.000000 14 C 1.529586 3.901539 3.067063 0.000000 15 C 1.504644 2.905436 3.870646 2.485841 0.000000 16 C 3.155508 3.098505 1.395144 3.815145 4.486442 17 C 3.569552 3.636031 1.396257 3.627687 4.915255 18 C 3.672153 4.447700 5.904693 4.275334 2.218618 19 C 4.435580 4.400269 2.450295 4.834201 5.824308 20 C 4.743459 4.800815 2.441058 4.681264 6.168074 21 C 4.895606 2.530991 3.608455 6.110540 5.430692 22 C 3.911012 4.573582 6.187784 4.755677 2.436431 23 C 5.069222 5.083166 2.796029 5.175039 6.525592 24 C 4.937790 5.573444 7.042377 5.326472 3.582133 25 C 5.633841 3.474828 4.213079 6.560041 6.142627 26 C 6.167813 6.694032 8.331332 6.609542 4.727888 27 C 5.217893 5.847604 7.064545 5.360248 4.119884 28 C 7.359081 7.827501 9.436558 7.682042 5.975014 29 C 6.580027 7.114437 8.334248 6.632651 5.504953 30 C 7.540980 8.016031 9.442853 7.696673 6.304589 31 C 8.915097 9.339632 10.742368 9.001672 7.714768 32 H 1.094367 2.812887 2.632812 2.149824 2.107521 33 H 2.798712 1.093070 3.463424 4.148720 2.578800 34 H 2.762365 1.089956 2.830296 4.230586 3.123052 35 H 2.165041 4.183898 3.538292 1.090999 2.743279 36 H 2.170679 4.235200 2.692828 1.093000 3.440826 37 H 2.163038 4.699224 4.008585 1.093030 2.718594 38 H 3.219968 2.409440 2.727491 3.780884 3.745821 39 H 3.760620 3.869850 2.130230 3.643623 4.942699 40 H 5.145526 5.084808 3.426292 5.609421 6.464540 41 H 5.628011 5.708585 3.426351 5.389721 7.026212 42 H 5.085711 2.870557 3.918049 6.386631 5.614988 43 H 4.945179 5.450487 7.189329 5.796367 3.496387 44 H 6.480948 4.457806 5.010278 7.274800 6.979155 45 H 6.355224 6.853889 8.594129 6.924492 4.858825 46 H 4.564458 5.266633 6.225711 4.589070 3.712084 47 H 8.298773 8.720746 10.417288 8.661418 6.871735 48 H 7.043168 7.559036 8.588612 6.955483 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.639420 6.813408 0.000000 19 C 1.384606 2.782693 7.997988 0.000000 20 C 2.758145 1.391150 8.148169 2.424648 0.000000 21 C 3.742948 4.286714 6.824443 4.499883 4.968241 22 C 6.655084 7.289586 1.372928 8.007924 8.556064 23 C 2.367563 2.385271 8.644287 1.386538 1.385670 24 C 7.914912 7.794503 1.469611 9.264968 9.162616 25 C 4.875809 4.315921 7.250855 5.541444 5.041685 26 C 9.121896 9.147789 2.509695 10.487377 10.513590 27 C 8.121965 7.582228 2.480741 9.420607 8.951308 28 C 10.318901 10.143195 3.778384 11.676327 11.521395 29 C 9.442759 8.750498 3.760201 10.724220 10.108964 30 C 10.468110 9.970502 4.270543 11.789305 11.343160 31 C 11.813790 11.188337 5.698898 13.120303 12.550955 32 H 2.736798 3.854841 4.305786 3.967218 4.821430 33 H 4.135538 4.487626 3.626231 5.466242 5.743157 34 H 2.891639 4.124570 4.784491 4.168017 5.118425 35 H 4.549474 3.838857 4.088704 5.567746 4.988313 36 H 3.349532 3.001216 5.341949 4.130814 3.841552 37 H 4.529243 4.629457 4.294586 5.490626 5.573121 38 H 4.015428 2.894856 4.927245 5.069335 4.214423 39 H 3.351799 1.084167 6.605061 3.866798 2.148243 40 H 2.152433 3.866075 8.649933 1.083436 3.410827 41 H 3.842179 2.165464 8.916696 3.400383 1.084119 42 H 3.674008 4.781635 7.097725 4.359216 5.342847 43 H 7.573626 8.328884 2.219607 8.915839 9.582158 44 H 5.761775 4.863862 7.955452 6.322353 5.494472 45 H 9.240515 9.535760 2.743940 10.609799 10.876846 46 H 7.364953 6.628409 2.668009 8.617213 7.984241 47 H 11.247116 11.170527 4.654010 12.613966 12.548035 48 H 9.786599 8.837233 4.627853 11.012354 10.161243 21 22 23 24 25 21 C 0.000000 22 C 6.868424 0.000000 23 C 5.039001 8.845296 0.000000 24 C 7.822929 2.537245 9.798553 0.000000 25 C 2.089116 7.657096 5.589902 7.950182 0.000000 26 C 8.853429 3.024506 11.096586 1.402835 9.053501 27 C 8.006103 3.774767 9.762061 1.402326 7.782099 28 C 9.896713 4.407600 12.201482 2.424257 9.884105 29 C 9.143637 4.956298 10.996088 2.425098 8.729148 30 C 10.032759 5.215391 12.161063 2.801133 9.740336 31 C 11.261582 6.620123 13.431430 4.229508 10.820024 32 H 4.931506 4.210799 4.840128 5.685582 6.023566 33 H 3.201735 3.816629 6.125737 4.655953 3.870449 34 H 2.644477 4.597115 5.108376 6.051338 4.134327 35 H 6.393962 4.864848 5.724132 4.889812 6.514676 36 H 6.129977 5.779639 4.312899 6.390404 6.560429 37 H 6.991931 4.636514 5.929641 5.351352 7.579348 38 H 3.676412 5.657931 5.116623 5.621735 3.139302 39 H 4.675011 7.272102 3.372334 7.416834 4.261150 40 H 5.010732 8.509396 2.162126 9.980687 6.289809 41 H 5.753920 9.428469 2.144577 9.834639 5.507661 42 H 1.081207 6.935613 5.136527 8.211282 3.148890 43 H 7.604433 1.080658 9.816730 2.947157 8.462671 44 H 3.134863 8.476522 6.176568 8.514337 1.081457 45 H 8.991235 2.727275 11.337932 2.164773 9.417594 46 H 7.415249 4.039693 8.860263 2.146300 7.087264 47 H 10.741291 5.067261 13.189907 3.407412 10.788374 48 H 9.482444 5.898449 11.151875 3.408554 8.844703 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789102 1.385310 2.426772 0.000000 30 C 2.411071 2.410297 1.402365 1.401189 0.000000 31 C 3.716449 3.716710 2.451631 2.451593 1.428375 32 H 6.805790 6.137789 8.073127 7.516538 8.388710 33 H 5.719068 4.988146 6.826306 6.224668 7.048985 34 H 7.065561 6.527672 8.289570 7.834873 8.634470 35 H 6.234164 4.667595 7.172189 5.855006 7.014133 36 H 7.690424 6.348973 8.747354 7.589192 8.707677 37 H 6.521827 5.527113 7.615131 6.778757 7.731525 38 H 6.934424 5.295627 7.793323 6.371946 7.552343 39 H 8.799674 7.025557 9.687154 8.101358 9.380800 40 H 11.144424 10.244378 12.382239 11.575437 12.584816 41 H 11.211388 9.492119 12.146087 10.571806 11.859521 42 H 9.173935 8.553809 10.297341 9.747170 10.563106 43 H 2.916548 4.321337 4.252447 5.321101 5.296630 44 H 9.616369 8.197390 10.335471 9.023929 10.067142 45 H 1.084910 3.404010 2.129999 3.873922 3.387606 46 H 3.392541 1.084131 3.872092 2.147037 3.396797 47 H 2.146352 3.872742 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409502 1.084849 2.157800 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367523 3.256687 0.000000 34 H 9.997109 2.600969 1.779443 0.000000 35 H 8.255019 3.058773 4.260365 4.740989 0.000000 36 H 9.985872 2.497481 4.714737 4.522951 1.776257 37 H 9.039108 2.474509 4.855644 4.871218 1.774289 38 H 8.721171 4.031730 2.594621 3.460808 3.484218 39 H 10.529906 4.314592 4.524907 4.583839 3.535045 40 H 13.942543 4.492529 6.144227 4.648250 6.438455 41 H 13.004225 5.801151 6.596393 6.118803 5.549827 42 H 11.838027 4.892099 3.585248 2.543785 6.827018 43 H 6.630693 5.143456 4.655530 5.377444 5.921677 44 H 11.050447 6.955094 4.764694 5.186524 7.109869 45 H 4.579663 6.838770 5.894895 7.063907 6.708951 46 H 4.595676 5.569974 4.530295 6.041320 3.793497 47 H 2.674454 8.951064 7.700058 9.117640 8.197121 48 H 2.674572 8.045487 6.734242 8.373398 6.062943 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982308 4.816127 0.000000 39 H 3.159311 4.701286 2.408970 0.000000 40 H 4.934327 6.135769 6.047790 4.950143 0.000000 41 H 4.512628 6.280362 4.763767 2.499235 4.299102 42 H 6.393963 7.165532 4.506867 5.345121 4.649784 43 H 6.815468 5.597752 6.651908 8.332628 9.349348 44 H 7.243820 8.325532 3.662893 4.643142 7.105554 45 H 8.009789 6.750398 7.443816 9.299804 11.177960 46 H 5.506889 4.896079 4.412394 6.015913 9.493069 47 H 9.738053 8.537632 8.813722 10.741162 13.281952 48 H 7.827676 7.179548 6.477200 8.082432 11.921218 41 42 43 44 45 41 H 0.000000 42 H 6.218178 0.000000 43 H 10.473694 7.599127 0.000000 44 H 5.769848 4.166139 9.284356 0.000000 45 H 11.646925 9.189374 2.251004 10.062633 0.000000 46 H 8.477744 8.025236 4.793514 7.478081 4.296688 47 H 13.194823 11.094781 4.700238 11.246275 2.452401 48 H 10.519204 10.173946 6.343589 9.022728 4.958738 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480054 4.305040 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624457 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7989782025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3025 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2383 2245. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000003092 -0.000002942 2 9 0.000000672 -0.000002444 -0.000000417 3 9 0.000000065 0.000001485 0.000000494 4 8 0.000000344 0.000001556 0.000000833 5 7 0.000000180 -0.000001089 0.000003442 6 7 0.000000337 -0.000000283 -0.000000887 7 7 0.000000023 0.000000154 0.000003849 8 7 0.000000628 -0.000001914 0.000005366 9 7 -0.000001188 0.000002292 -0.000000336 10 6 0.000000014 -0.000000256 0.000000542 11 6 0.000000173 -0.000000256 -0.000002177 12 6 0.000000005 -0.000000864 0.000001072 13 6 -0.000000330 0.000000614 -0.000000989 14 6 -0.000000125 0.000000907 -0.000003264 15 6 0.000000753 -0.000001363 -0.000000995 16 6 -0.000000253 -0.000000985 0.000000290 17 6 -0.000000074 0.000001957 0.000000984 18 6 -0.000000563 -0.000001146 -0.000002202 19 6 0.000000523 -0.000000391 0.000000034 20 6 -0.000000894 0.000002125 0.000000993 21 6 0.000000202 -0.000001508 0.000003704 22 6 0.000001246 -0.000002895 -0.000001704 23 6 -0.000000490 0.000001266 -0.000000513 24 6 0.000000717 -0.000000425 -0.000001461 25 6 -0.000000955 0.000000467 0.000006057 26 6 0.000000449 -0.000001127 -0.000002288 27 6 -0.000000403 0.000001327 -0.000001240 28 6 -0.000000719 -0.000000791 -0.000001492 29 6 -0.000000169 0.000001793 0.000000174 30 6 -0.000000077 0.000001192 -0.000001403 31 6 0.000000770 0.000002214 -0.000001199 32 1 0.000000355 -0.000001543 -0.000001804 33 1 0.000000281 -0.000001646 0.000001380 34 1 0.000000241 -0.000002649 0.000001117 35 1 -0.000000345 0.000002276 -0.000002223 36 1 -0.000000305 0.000001728 -0.000002860 37 1 -0.000000021 0.000000720 -0.000004167 38 1 -0.000000708 0.000001732 0.000001773 39 1 -0.000000321 0.000003012 0.000001031 40 1 0.000000239 -0.000001517 -0.000000459 41 1 -0.000000741 0.000003649 0.000000956 42 1 0.000000218 -0.000002846 0.000003910 43 1 0.000000889 -0.000003908 -0.000002420 44 1 -0.000000467 0.000001251 0.000006396 45 1 0.000000464 -0.000002782 -0.000001922 46 1 -0.000000459 0.000001884 -0.000000693 47 1 0.000000493 -0.000001268 -0.000001816 48 1 -0.000000492 0.000003388 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000856 RMS 0.000000200 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 34 41 43 44 DE= -5.05D-11 DEPred=-1.22D-10 R= 4.13D-01 Trust test= 4.13D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00001 0.00143 0.00295 0.00339 0.00407 Eigenvalues --- 0.00546 0.00987 0.01192 0.01391 0.01513 Eigenvalues --- 0.01805 0.01887 0.01903 0.02072 0.02080 Eigenvalues --- 0.02135 0.02142 0.02163 0.02175 0.02181 Eigenvalues --- 0.02185 0.02204 0.02214 0.02217 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02292 0.02488 Eigenvalues --- 0.02512 0.02559 0.02925 0.03894 0.04822 Eigenvalues --- 0.04884 0.04945 0.05512 0.05609 0.05686 Eigenvalues --- 0.05758 0.05881 0.06442 0.06621 0.07321 Eigenvalues --- 0.07562 0.08108 0.08689 0.09319 0.12405 Eigenvalues --- 0.14016 0.14994 0.15643 0.15829 0.15969 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16018 Eigenvalues --- 0.16036 0.16090 0.16181 0.16743 0.17124 Eigenvalues --- 0.17781 0.18561 0.20447 0.21633 0.21948 Eigenvalues --- 0.22522 0.22770 0.23325 0.23688 0.23993 Eigenvalues --- 0.24199 0.24540 0.24687 0.24886 0.24936 Eigenvalues --- 0.25060 0.25162 0.25852 0.26059 0.26800 Eigenvalues --- 0.28018 0.28638 0.29350 0.30149 0.31868 Eigenvalues --- 0.32181 0.33092 0.33741 0.34455 0.34482 Eigenvalues --- 0.34544 0.34628 0.34801 0.35099 0.35382 Eigenvalues --- 0.35405 0.35407 0.35440 0.35478 0.35537 Eigenvalues --- 0.35613 0.35685 0.35808 0.35936 0.36043 Eigenvalues --- 0.36330 0.41260 0.41897 0.42529 0.42779 Eigenvalues --- 0.43086 0.44002 0.45259 0.45670 0.46435 Eigenvalues --- 0.46700 0.46763 0.47597 0.47638 0.47895 Eigenvalues --- 0.48605 0.48871 0.49738 0.50755 0.52308 Eigenvalues --- 0.53233 0.54174 0.56605 0.57271 0.61453 Eigenvalues --- 0.63236 0.65400 1.26907 Eigenvalue 1 is 1.38D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50823 -0.50712 -0.47484 -0.47373 -0.06503 D104 D102 D4 D111 D88 1 -0.06497 -0.06387 0.05413 0.04991 -0.03291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.42357265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.36437. Iteration 1 RMS(Cart)= 0.00008733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73647 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 -0.00000 1.91091 A5 2.27390 0.00000 -0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 0.00000 -0.00000 1.94158 A16 1.96954 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 -0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 -0.00000 1.87761 A24 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02986 0.00000 0.00000 0.00000 0.00000 2.02986 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 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A58 2.10667 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 -0.00000 0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15818 -0.00000 0.00000 -0.00000 0.00000 2.15818 A69 2.10945 0.00000 -0.00000 -0.00000 -0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 -0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 -0.00000 0.00000 -0.00000 2.07342 A74 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 0.00000 -0.00000 0.00000 2.09102 A76 2.09901 0.00000 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-3.14120 D119 3.13896 -0.00000 -0.00000 -0.00001 -0.00001 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.057105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702421 2.567309 2 9 0 -3.564850 -1.123658 1.733701 3 9 0 -6.998872 -1.094722 -1.439039 4 8 0 -0.862918 0.286117 -1.253092 5 7 0 -2.130305 2.033803 0.730922 6 7 0 1.549479 -1.022088 0.232252 7 7 0 -1.827222 2.736084 -0.380908 8 7 0 -3.508297 3.733248 0.739142 9 7 0 8.649961 0.932198 -1.676133 10 6 0 -1.553554 -0.210357 -0.135657 11 6 0 -0.885180 -1.562767 0.261391 12 6 0 -1.430476 0.801079 1.026815 13 6 0 -3.029085 -0.453242 -0.475033 14 6 0 -0.803301 -2.512731 -0.934645 15 6 0 0.478633 -1.383560 0.871186 16 6 0 -3.962357 -0.893968 0.463686 17 6 0 -3.506439 -0.242244 -1.770079 18 6 0 2.650072 -0.968156 1.057083 19 6 0 -5.297377 -1.116843 0.171827 20 6 0 -4.837854 -0.452398 -2.114276 21 6 0 -3.134185 2.638717 1.382308 22 6 0 2.402176 -1.305807 2.364550 23 6 0 -5.712301 -0.886651 -1.130993 24 6 0 3.945752 -0.567258 0.491177 25 6 0 -2.683457 3.743207 -0.332728 26 6 0 5.118686 -0.564360 1.260698 27 6 0 4.019806 -0.175258 -0.853208 28 6 0 6.328868 -0.179691 0.709282 29 6 0 5.225102 0.211051 -1.416334 30 6 0 6.388944 0.211497 -0.636077 31 6 0 7.635371 0.608741 -1.209551 32 1 0 -1.527621 -2.010132 1.026096 33 1 0 -0.372786 1.031084 1.179098 34 1 0 -1.846703 0.399872 1.950823 35 1 0 -0.147296 -2.099206 -1.702064 36 1 0 -1.794236 -2.673882 -1.366765 37 1 0 -0.404513 -3.479789 -0.617657 38 1 0 -1.062263 1.240197 -1.313489 39 1 0 -2.799458 0.089388 -2.522153 40 1 0 -5.985152 -1.457684 0.936436 41 1 0 -5.196038 -0.285560 -3.123822 42 1 0 -3.547675 2.257698 2.305812 43 1 0 3.084941 -1.341322 3.201445 44 1 0 -2.703792 4.507538 -1.097538 45 1 0 5.093527 -0.869074 2.301634 46 1 0 3.113782 -0.177617 -1.448567 47 1 0 7.230031 -0.181846 1.313021 48 1 0 5.271502 0.513588 -2.457110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599233 4.267181 6.292155 0.000000 5 N 5.062694 3.610131 6.180561 2.932062 0.000000 6 N 2.560014 5.331137 8.710498 3.120465 4.809153 7 N 5.919214 4.731652 6.522322 2.773613 1.349527 8 N 7.143268 4.958012 6.343333 4.780140 2.187931 9 N 9.346074 12.847378 15.781337 9.544174 11.100522 10 C 3.852411 2.893774 5.668544 1.404324 2.473834 11 C 2.830600 3.088874 6.362999 2.390089 3.834855 12 C 3.660247 2.959705 6.378207 2.405261 1.448075 13 C 5.010165 2.369601 4.135216 2.417500 2.906463 14 C 3.915950 4.083594 6.375755 2.817536 5.020560 15 C 1.747121 4.142612 7.831580 3.016644 4.301698 16 C 5.223992 1.350447 3.589023 3.734494 3.464054 17 C 6.250345 3.613416 3.610179 2.744931 3.650910 18 C 2.535390 6.253579 9.967385 4.387620 5.654215 19 C 6.531337 2.332626 2.343174 4.864475 4.502166 20 C 7.396606 4.108290 2.353407 4.133661 4.648351 21 C 5.944804 3.803211 6.069132 4.199847 1.340895 22 C 1.710662 6.003045 10.143547 5.126636 5.862177 23 C 7.490731 3.588061 1.339197 4.990672 4.982617 24 C 3.975977 7.632994 11.126039 5.185946 6.613734 25 C 7.060971 5.360350 6.576647 4.014088 2.087915 26 C 4.699281 8.714376 12.425984 6.543855 7.718743 27 C 4.971957 8.069608 11.072483 4.920749 6.724083 28 C 6.073621 9.991304 13.530750 7.469248 8.744005 29 C 6.289087 9.432254 12.293539 6.090671 7.876240 30 C 6.761399 10.318745 13.475331 7.278446 8.818565 31 C 8.185795 11.709350 14.734840 8.504522 10.058065 32 H 2.767666 2.331703 6.070375 3.302921 4.099239 33 H 3.265120 3.890986 7.434965 2.590512 2.072482 34 H 3.397836 2.306580 6.345850 3.353482 2.058718 35 H 4.380761 4.943263 6.929810 2.530506 5.189751 36 H 4.785027 3.892448 5.439412 3.105136 5.164836 37 H 3.825854 4.589985 7.060367 3.846551 5.932682 38 H 5.196711 4.597404 6.380512 0.976553 2.439291 39 H 6.458761 4.491058 4.495590 2.323662 3.848508 40 H 6.934623 2.570032 2.608112 5.837136 5.205052 41 H 8.352131 5.192178 2.596815 4.754195 5.444007 42 H 5.850253 3.429457 6.096998 4.874510 2.130574 43 H 2.445816 6.813323 11.103071 6.170660 6.685338 44 H 7.995436 6.361423 7.067506 4.607972 3.129140 45 H 4.430204 8.680717 12.659765 7.032053 7.942139 46 H 4.902782 7.458280 10.154158 4.008416 6.094342 47 H 6.772693 10.844051 14.521324 8.502926 9.636588 48 H 7.112996 9.915876 12.417134 6.255599 8.201302 6 7 8 9 10 6 N 0.000000 7 N 5.089393 0.000000 8 N 6.960693 2.252745 0.000000 9 N 7.607760 10.709947 12.708370 0.000000 10 C 3.228479 2.969269 4.487573 10.382207 0.000000 11 C 2.494142 4.447484 5.929315 10.044788 1.559931 12 C 3.582652 2.425558 3.605234 10.437353 1.545798 13 C 4.667664 3.409565 4.385267 11.822107 1.533415 14 C 3.019808 5.376346 7.009338 10.088682 2.549939 15 C 1.298310 4.884278 6.488049 8.866914 2.553415 16 C 5.518179 4.295278 4.657593 12.922239 2.574658 17 C 5.493614 3.690530 4.701141 12.213362 2.546785 18 C 1.376430 5.986265 7.754341 6.861522 4.434790 19 C 6.847777 5.214646 5.200580 14.217656 3.864255 20 C 6.828525 4.715388 5.237303 13.565774 3.841892 21 C 6.054819 2.196944 1.323488 12.293591 3.594417 22 C 2.313933 6.462370 7.935221 7.769852 4.806127 23 C 7.389873 5.364763 5.449634 14.487235 4.329347 24 C 2.452762 6.708191 8.609222 5.392140 5.546411 25 C 6.398826 1.322783 1.352541 11.753844 4.116574 26 C 3.742520 7.863424 9.652269 4.830586 6.825974 27 C 2.828049 6.548795 8.630431 4.831356 5.619472 28 C 4.876448 8.729951 10.586869 3.509128 7.927638 29 C 4.212917 7.561956 9.660446 3.509588 6.911433 30 C 5.069137 8.599071 10.594779 2.591009 7.969420 31 C 6.463473 9.734110 11.736323 1.162633 9.287654 32 H 3.327907 4.959434 6.082091 10.933551 2.142320 33 H 2.967681 2.730573 4.162534 9.464253 2.159623 34 H 4.063189 3.300793 3.916691 11.118370 2.193562 35 H 2.789410 5.286553 7.160541 9.304935 2.828241 36 H 4.057796 5.499158 6.958747 11.053541 2.764509 37 H 3.252802 6.381005 7.968832 10.127660 3.498829 38 H 3.785293 1.921600 4.051133 9.723871 1.932036 39 H 5.266438 3.540505 4.941277 11.511528 2.708780 40 H 7.579992 6.050741 5.754956 15.057343 4.726972 41 H 7.570185 5.291770 5.824240 13.974635 4.711950 42 H 6.406061 3.226031 2.152500 12.899425 4.003571 43 H 3.357925 7.320371 8.676692 7.741390 5.825030 44 H 7.101789 2.102375 2.149452 11.917446 4.950433 45 H 4.106827 8.251664 9.879986 5.631646 7.110414 46 H 2.446493 5.834644 7.995803 5.650908 4.848591 47 H 5.843179 9.665275 11.444169 3.491753 8.902295 48 H 4.841945 7.722823 9.882668 3.492727 7.245319 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523826 2.526741 0.000000 14 C 1.529587 3.901539 3.067059 0.000000 15 C 1.504644 2.905437 3.870644 2.485842 0.000000 16 C 3.155508 3.098502 1.395144 3.815148 4.486441 17 C 3.569545 3.636036 1.396256 3.627674 4.915251 18 C 3.672151 4.447694 5.904688 4.275334 2.218617 19 C 4.435578 4.400267 2.450294 4.834201 5.824305 20 C 4.743452 4.800820 2.441057 4.681251 6.168069 21 C 4.895605 2.530991 3.608458 6.110540 5.430692 22 C 3.911013 4.573590 6.187787 4.755675 2.436432 23 C 5.069217 5.083167 2.796028 5.175033 6.525589 24 C 4.937788 5.573427 7.042366 5.326476 3.582132 25 C 5.633838 3.474828 4.213062 6.560034 6.142634 26 C 6.167807 6.694076 8.331344 6.609509 4.727885 27 C 5.217893 5.847504 7.064500 5.360297 4.119883 28 C 7.359075 7.827525 9.436563 7.682018 5.975011 29 C 6.580026 7.114340 8.334203 6.632696 5.504952 30 C 7.540977 8.015993 9.442832 7.696684 6.304587 31 C 8.915094 9.339588 10.742344 9.001686 7.714767 32 H 1.094368 2.812889 2.632811 2.149826 2.107522 33 H 2.798714 1.093070 3.463423 4.148720 2.578804 34 H 2.762365 1.089956 2.830302 4.230587 3.123049 35 H 2.165039 4.183896 3.538293 1.090999 2.743274 36 H 2.170679 4.235197 2.692820 1.093000 3.440827 37 H 2.163039 4.699225 4.008579 1.093030 2.718599 38 H 3.219971 2.409445 2.727477 3.780880 3.745834 39 H 3.760611 3.869856 2.130229 3.643603 4.942693 40 H 5.145526 5.084806 3.426293 5.609424 6.464540 41 H 5.628003 5.708592 3.426351 5.389705 7.026207 42 H 5.085715 2.870558 3.918064 6.386637 5.614986 43 H 4.945181 5.450494 7.189332 5.796367 3.496388 44 H 6.480944 4.457807 5.010255 7.274790 6.979164 45 H 6.355213 6.853991 8.594162 6.924427 4.858818 46 H 4.564460 5.266464 6.225637 4.589162 3.712083 47 H 8.298766 8.720805 10.417306 8.661377 6.871732 48 H 7.043170 7.558896 8.588547 6.955555 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639415 6.813400 0.000000 19 C 1.384606 2.782693 7.997982 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742939 4.286730 6.824437 4.499876 4.968256 22 C 6.655087 7.289586 1.372928 8.007925 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914903 7.794490 1.469611 9.264959 9.162604 25 C 4.875782 4.315912 7.250865 5.541411 5.041670 26 C 9.121908 9.147795 2.509694 10.487385 10.513594 27 C 8.121926 7.582184 2.480740 9.420572 8.951270 28 C 10.318905 10.143195 3.778383 11.676329 11.521393 29 C 9.442719 8.750453 3.760199 10.724184 10.108925 30 C 10.468092 9.970479 4.270542 11.789287 11.343139 31 C 11.813769 11.188311 5.698898 13.120282 12.550931 32 H 2.736798 3.854834 4.305786 3.967215 4.821422 33 H 4.135536 4.487627 3.626226 5.466240 5.743158 34 H 2.891641 4.124578 4.784481 4.168020 5.118434 35 H 4.549479 3.838852 4.088696 5.567750 4.988309 36 H 3.349536 3.001194 5.341948 4.130815 3.841533 37 H 4.529241 4.629441 4.294595 5.490621 5.573103 38 H 4.015414 2.894841 4.927257 5.069319 4.214407 39 H 3.351799 1.084167 6.605051 3.866797 2.148244 40 H 2.152434 3.866075 8.649930 1.083436 3.410826 41 H 3.842179 2.165465 8.916689 3.400383 1.084119 42 H 3.674015 4.781663 7.097713 4.359228 5.342879 43 H 7.573629 8.328884 2.219606 8.915841 9.582158 44 H 5.761741 4.863844 7.955468 6.322312 5.494446 45 H 9.240546 9.535784 2.743938 10.609822 10.876865 46 H 7.364890 6.628339 2.668007 8.617158 7.984183 47 H 11.247134 11.170539 4.654010 12.613980 12.548044 48 H 9.786543 8.837169 4.627852 11.012303 10.161188 21 22 23 24 25 21 C 0.000000 22 C 6.868433 0.000000 23 C 5.039006 8.845296 0.000000 24 C 7.822909 2.537245 9.798543 0.000000 25 C 2.089115 7.657121 5.589876 7.950178 0.000000 26 C 8.853495 3.024510 11.096591 1.402835 9.053594 27 C 8.005972 3.774763 9.762027 1.402326 7.781966 28 C 9.896755 4.407602 12.201481 2.424256 9.884174 29 C 9.143503 4.956294 10.996052 2.425097 8.729011 30 C 10.032710 5.215389 12.161044 2.801133 9.740300 31 C 11.261522 6.620122 13.431408 4.229507 10.819977 32 H 4.931504 4.210801 4.840123 5.685582 6.023559 33 H 3.201735 3.816643 6.125737 4.655932 3.870456 34 H 2.644475 4.597117 5.108383 6.051318 4.134326 35 H 6.393964 4.864837 5.724133 4.889807 6.514674 36 H 6.129973 5.779638 4.312890 6.390405 6.560409 37 H 6.991930 4.636514 5.929628 5.351369 7.579342 38 H 3.676417 5.657954 5.116605 5.621737 3.139302 39 H 4.675033 7.272100 3.372334 7.416819 4.261154 40 H 5.010720 8.509398 2.162125 9.980680 6.289772 41 H 5.753941 9.428467 2.144577 9.834627 5.507652 42 H 1.081207 6.935614 5.136551 8.211257 3.148889 43 H 7.604439 1.080658 9.816731 2.947156 8.462695 44 H 3.134863 8.476552 6.176530 8.514341 1.081457 45 H 8.991385 2.727281 11.337952 2.164771 9.417774 46 H 7.415031 4.039686 8.860210 2.146300 7.087025 47 H 10.741385 5.067266 13.189917 3.407412 10.788501 48 H 9.482241 5.898444 11.151825 3.408554 8.844479 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451631 2.451594 1.428375 32 H 6.805784 6.137793 8.073122 7.516541 8.388710 33 H 5.719123 4.988025 6.826336 6.224554 7.048941 34 H 7.065597 6.527580 8.289588 7.834783 8.634432 35 H 6.234122 4.667641 7.172156 5.855048 7.014136 36 H 7.690392 6.349012 8.747329 7.589229 8.707683 37 H 6.521784 5.527206 7.615105 6.778845 7.731557 38 H 6.934479 5.295545 7.793362 6.371866 7.552324 39 H 8.799679 7.025509 9.687151 8.101308 9.380774 40 H 11.144433 10.244346 12.382243 11.575405 12.584801 41 H 11.211390 9.492083 12.146083 10.571768 11.859500 42 H 9.173990 8.553681 10.297372 9.747038 10.563051 43 H 2.916554 4.321330 4.252449 5.321093 5.296627 44 H 9.616474 8.197258 10.335552 9.023790 10.067112 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367472 3.256693 0.000000 34 H 9.997066 2.600971 1.779444 0.000000 35 H 8.255026 3.058773 4.260359 4.740987 0.000000 36 H 9.985880 2.497485 4.714733 4.522953 1.776257 37 H 9.039145 2.474508 4.855647 4.871218 1.774290 38 H 8.721145 4.031731 2.594629 3.460813 3.484218 39 H 10.529876 4.314583 4.524908 4.583847 3.535032 40 H 13.942525 4.492529 6.144225 4.648253 6.438462 41 H 13.004201 5.801142 6.596395 6.118813 5.549820 42 H 11.837962 4.892102 3.585246 2.543785 6.827024 43 H 6.630690 5.143460 4.655541 5.377446 5.921667 44 H 11.050405 6.955085 4.764703 5.186523 7.109866 45 H 4.579665 6.838758 5.895020 7.063999 6.708878 46 H 4.595678 5.569981 4.530093 6.041172 3.793599 47 H 2.674453 8.951057 7.700127 9.117691 8.197070 48 H 2.674571 8.045494 6.734078 8.373271 6.063016 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982290 4.816127 0.000000 39 H 3.159280 4.701264 2.408958 0.000000 40 H 4.934334 6.135768 6.047773 4.950143 0.000000 41 H 4.512603 6.280340 4.763752 2.499237 4.299101 42 H 6.393970 7.165535 4.506875 5.345152 4.649790 43 H 6.815469 5.597756 6.651930 8.332626 9.349352 44 H 7.243795 8.325524 3.662890 4.643138 7.105508 45 H 8.009728 6.750298 7.443916 9.299826 11.177985 46 H 5.506965 4.896238 4.412232 6.015835 9.493019 47 H 9.738012 8.537576 8.813790 10.741172 13.281967 48 H 7.827738 7.179679 6.477068 8.082362 11.921172 41 42 43 44 45 41 H 0.000000 42 H 6.218214 0.000000 43 H 10.473693 7.599124 0.000000 44 H 5.769827 4.166138 9.284386 0.000000 45 H 11.646939 9.189510 2.251021 10.062827 0.000000 46 H 8.477690 8.025031 4.793502 7.477838 4.296686 47 H 13.194829 11.094862 4.700245 11.246419 2.452405 48 H 10.519151 10.173752 6.343579 9.022493 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007442336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3524 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000003111 -0.000002403 2 9 0.000000477 -0.000002417 -0.000000444 3 9 -0.000000249 0.000001445 0.000000323 4 8 -0.000000195 0.000001424 0.000000607 5 7 -0.000000027 -0.000001123 0.000003339 6 7 0.000000139 -0.000000259 -0.000001295 7 7 0.000000004 0.000000353 0.000003929 8 7 0.000000270 -0.000001382 0.000005503 9 7 -0.000000645 0.000002454 -0.000000559 10 6 0.000000072 -0.000000013 0.000000396 11 6 0.000000227 -0.000000403 -0.000001722 12 6 0.000000162 -0.000001237 0.000001204 13 6 -0.000000232 0.000000452 -0.000000241 14 6 -0.000000122 0.000001052 -0.000003049 15 6 0.000000420 -0.000001170 -0.000001565 16 6 0.000000124 -0.000000854 0.000000012 17 6 -0.000000348 0.000002035 0.000000666 18 6 0.000000012 -0.000001185 -0.000001880 19 6 0.000000091 -0.000000483 -0.000000117 20 6 -0.000000538 0.000002332 0.000000742 21 6 0.000000159 -0.000001762 0.000003966 22 6 0.000000815 -0.000002946 -0.000001941 23 6 -0.000000166 0.000001182 0.000000076 24 6 0.000000288 -0.000000438 -0.000001486 25 6 -0.000000611 0.000000338 0.000005685 26 6 0.000000463 -0.000001271 -0.000001907 27 6 -0.000000258 0.000001290 -0.000001121 28 6 -0.000000138 -0.000000669 -0.000001517 29 6 -0.000000233 0.000001951 -0.000000463 30 6 -0.000000100 0.000001135 -0.000001179 31 6 -0.000000070 0.000001952 -0.000000891 32 1 0.000000377 -0.000001463 -0.000002023 33 1 0.000000246 -0.000001541 0.000001493 34 1 0.000000367 -0.000002603 0.000001055 35 1 -0.000000297 0.000002159 -0.000002428 36 1 -0.000000210 0.000001649 -0.000002850 37 1 0.000000016 0.000000739 -0.000004193 38 1 -0.000000401 0.000001677 0.000001946 39 1 -0.000000476 0.000003022 0.000000940 40 1 0.000000293 -0.000001519 -0.000000375 41 1 -0.000000712 0.000003658 0.000000925 42 1 0.000000331 -0.000003021 0.000003778 43 1 0.000000846 -0.000003916 -0.000002304 44 1 -0.000000462 0.000001219 0.000006417 45 1 0.000000518 -0.000002711 -0.000002055 46 1 -0.000000333 0.000001941 -0.000000793 47 1 0.000000345 -0.000001307 -0.000001743 48 1 -0.000000569 0.000003345 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000067 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= 5.46D-12 DEPred=-4.06D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00039 0.00189 0.00337 0.00492 Eigenvalues --- 0.00550 0.00984 0.01245 0.01390 0.01510 Eigenvalues --- 0.01802 0.01880 0.01906 0.02073 0.02080 Eigenvalues --- 0.02135 0.02143 0.02161 0.02174 0.02182 Eigenvalues --- 0.02183 0.02205 0.02213 0.02218 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02292 0.02482 Eigenvalues --- 0.02512 0.02556 0.02920 0.03890 0.04768 Eigenvalues --- 0.04880 0.04952 0.05504 0.05612 0.05689 Eigenvalues --- 0.05763 0.05880 0.06435 0.06625 0.07323 Eigenvalues --- 0.07531 0.08052 0.08649 0.09289 0.12456 Eigenvalues --- 0.13944 0.15051 0.15384 0.15765 0.15970 Eigenvalues --- 0.15996 0.16002 0.16004 0.16004 0.16017 Eigenvalues --- 0.16037 0.16081 0.16170 0.16746 0.17005 Eigenvalues --- 0.17767 0.18530 0.20029 0.21807 0.21952 Eigenvalues --- 0.22550 0.22805 0.23239 0.23773 0.24025 Eigenvalues --- 0.24188 0.24536 0.24755 0.24898 0.24937 Eigenvalues --- 0.25046 0.25172 0.25854 0.26134 0.26788 Eigenvalues --- 0.28006 0.28464 0.29319 0.30143 0.31917 Eigenvalues --- 0.32176 0.33070 0.33860 0.34458 0.34486 Eigenvalues --- 0.34550 0.34637 0.34803 0.35119 0.35342 Eigenvalues --- 0.35404 0.35408 0.35440 0.35484 0.35544 Eigenvalues --- 0.35609 0.35665 0.35824 0.35944 0.35992 Eigenvalues --- 0.36409 0.41227 0.41878 0.42504 0.42740 Eigenvalues --- 0.42993 0.43995 0.45297 0.45603 0.46518 Eigenvalues --- 0.46734 0.46810 0.47603 0.47630 0.47858 Eigenvalues --- 0.48787 0.48857 0.49906 0.50721 0.52350 Eigenvalues --- 0.53100 0.54278 0.56358 0.57246 0.61394 Eigenvalues --- 0.62916 0.65523 1.26627 Eigenvalue 1 is 5.20D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50860 -0.50772 -0.47581 -0.47494 -0.06592 D102 D86 D4 D111 D88 1 -0.06505 -0.06484 0.05366 0.05042 -0.03330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.96765750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72140 0.25420 0.02440 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 -0.00000 0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.739974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702402 2.567309 2 9 0 -3.564851 -1.123682 1.733691 3 9 0 -6.998867 -1.094724 -1.439055 4 8 0 -0.862917 0.286132 -1.253081 5 7 0 -2.130317 2.033800 0.730939 6 7 0 1.549482 -1.022087 0.232249 7 7 0 -1.827227 2.736091 -0.380883 8 7 0 -3.508311 3.733244 0.739164 9 7 0 8.649971 0.932162 -1.676147 10 6 0 -1.553556 -0.210352 -0.135652 11 6 0 -0.885177 -1.562763 0.261388 12 6 0 -1.430487 0.801076 1.026827 13 6 0 -3.029085 -0.453240 -0.475035 14 6 0 -0.803297 -2.512718 -0.934655 15 6 0 0.478635 -1.383554 0.871184 16 6 0 -3.962357 -0.893979 0.463678 17 6 0 -3.506437 -0.242231 -1.770079 18 6 0 2.650073 -0.968148 1.057081 19 6 0 -5.297375 -1.116856 0.171815 20 6 0 -4.837850 -0.452386 -2.114281 21 6 0 -3.134201 2.638709 1.382324 22 6 0 2.402176 -1.305790 2.364550 23 6 0 -5.712298 -0.886652 -1.131004 24 6 0 3.945755 -0.567257 0.491173 25 6 0 -2.683464 3.743211 -0.332701 26 6 0 5.118680 -0.564313 1.260707 27 6 0 4.019820 -0.175310 -0.853227 28 6 0 6.328863 -0.179654 0.709289 29 6 0 5.225118 0.210989 -1.416355 30 6 0 6.388951 0.211479 -0.636086 31 6 0 7.635380 0.608713 -1.209562 32 1 0 -1.527617 -2.010135 1.026091 33 1 0 -0.372798 1.031083 1.179118 34 1 0 -1.846718 0.399861 1.950830 35 1 0 -0.147292 -2.099187 -1.702070 36 1 0 -1.794231 -2.673867 -1.366776 37 1 0 -0.404507 -3.479778 -0.617674 38 1 0 -1.062264 1.240212 -1.313471 39 1 0 -2.799454 0.089411 -2.522148 40 1 0 -5.985151 -1.457708 0.936418 41 1 0 -5.196033 -0.285538 -3.123826 42 1 0 -3.547697 2.257683 2.305823 43 1 0 3.084940 -1.341302 3.201446 44 1 0 -2.703796 4.507548 -1.097505 45 1 0 5.093512 -0.868981 2.301656 46 1 0 3.113802 -0.177703 -1.448596 47 1 0 7.230020 -0.181773 1.313038 48 1 0 5.271526 0.513484 -2.457143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433092 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599222 4.267181 6.292156 0.000000 5 N 5.062679 3.610138 6.180560 2.932061 0.000000 6 N 2.560014 5.331140 8.710499 3.120466 4.809164 7 N 5.919195 4.731660 6.522325 2.773612 1.349528 8 N 7.143252 4.958025 6.343334 4.780139 2.187931 9 N 9.346074 12.847388 15.781338 9.544181 11.100553 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363000 2.390089 3.834856 12 C 3.660232 2.959707 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417501 2.906463 14 C 3.915958 4.083586 6.375752 2.817536 5.020560 15 C 1.747120 4.142612 7.831582 3.016640 4.301699 16 C 5.223989 1.350447 3.589023 3.734494 3.464057 17 C 6.250341 3.613416 3.610179 2.744932 3.650907 18 C 2.535390 6.253581 9.967385 4.387615 5.654219 19 C 6.531336 2.332626 2.343174 4.864475 4.502168 20 C 7.396605 4.108291 2.353407 4.133662 4.648347 21 C 5.944790 3.803222 6.069129 4.199846 1.340895 22 C 1.710662 6.003046 10.143548 5.126627 5.862170 23 C 7.490731 3.588062 1.339197 4.990673 4.982616 24 C 3.975977 7.632999 11.126040 5.185945 6.613746 25 C 7.060953 5.360361 6.576651 4.014086 2.087915 26 C 4.699281 8.714375 12.425981 6.543844 7.718731 27 C 4.971958 8.069621 11.072487 4.920765 6.724130 28 C 6.073620 9.991305 13.530748 7.469241 8.744002 29 C 6.289088 9.432269 12.293543 6.090687 7.876289 30 C 6.761400 10.318753 13.475333 7.278451 8.818590 31 C 8.185795 11.709360 14.734841 8.504528 10.058094 32 H 2.767667 2.331700 6.070379 3.302922 4.099241 33 H 3.265098 3.890985 7.434963 2.590514 2.072482 34 H 3.397827 2.306580 6.345844 3.353482 2.058718 35 H 4.380767 4.943256 6.929806 2.530505 5.189750 36 H 4.785034 3.892437 5.439407 3.105135 5.164833 37 H 3.825870 4.589977 7.060364 3.846551 5.932683 38 H 5.196695 4.597405 6.380514 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323662 3.848502 40 H 6.934624 2.570033 2.608112 5.837136 5.205055 41 H 8.352130 5.192178 2.596815 4.754196 5.444002 42 H 5.850244 3.429468 6.096992 4.874510 2.130574 43 H 2.445816 6.813324 11.103072 6.170650 6.685329 44 H 7.995416 6.361434 7.067513 4.607971 3.129140 45 H 4.430203 8.680709 12.659759 7.032033 7.942102 46 H 4.902783 7.458300 10.154166 4.008449 6.094416 47 H 6.772693 10.844049 14.521320 8.502913 9.636571 48 H 7.112997 9.915895 12.417141 6.255626 8.201372 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960704 2.252745 0.000000 9 N 7.607760 10.709974 12.708407 0.000000 10 C 3.228484 2.969269 4.487574 10.382217 0.000000 11 C 2.494142 4.447484 5.929316 10.044787 1.559931 12 C 3.582665 2.425558 3.605234 10.437379 1.545798 13 C 4.667666 3.409569 4.385269 11.822113 1.533415 14 C 3.019803 5.376346 7.009338 10.088671 2.549938 15 C 1.298310 4.884276 6.488050 8.866914 2.553414 16 C 5.518182 4.295284 4.657601 12.922246 2.574658 17 C 5.493615 3.690530 4.701138 12.213365 2.546785 18 C 1.376430 5.986263 7.754344 6.861522 4.434790 19 C 6.847779 5.214652 5.200587 14.217662 3.864255 20 C 6.828526 4.715389 5.237300 13.565775 3.841893 21 C 6.054831 2.196944 1.323488 12.293627 3.594418 22 C 2.313933 6.462357 7.935212 7.769852 4.806122 23 C 7.389874 5.364766 5.449635 14.487237 4.329346 24 C 2.452762 6.708198 8.609234 5.392141 5.546415 25 C 6.398833 1.322783 1.352540 11.753876 4.116575 26 C 3.742521 7.863404 9.652252 4.830587 6.825968 27 C 2.828049 6.548841 8.630483 4.831355 5.619489 28 C 4.876449 8.729940 10.586862 3.509128 7.927636 29 C 4.212917 7.562004 9.660503 3.509588 6.911450 30 C 5.069137 8.599092 10.594806 2.591009 7.969429 31 C 6.463473 9.734135 11.736356 1.162633 9.287664 32 H 3.327906 4.959436 6.082095 10.933549 2.142320 33 H 2.967697 2.730572 4.162533 9.464285 2.159623 34 H 4.063204 3.300793 3.916691 11.118399 2.193561 35 H 2.789404 5.286552 7.160539 9.304923 2.828240 36 H 4.057791 5.499156 6.958744 11.053530 2.764506 37 H 3.252796 6.381005 7.968832 10.127643 3.498829 38 H 3.785295 1.921598 4.051131 9.723885 1.932036 39 H 5.266438 3.540501 4.941270 11.511528 2.708779 40 H 7.579994 6.050748 5.754966 15.057349 4.726972 41 H 7.570185 5.291769 5.824234 13.974634 4.711950 42 H 6.406077 3.226031 2.152499 12.899465 4.003572 43 H 3.357925 7.320355 8.676682 7.741390 5.825025 44 H 7.101794 2.102375 2.149452 11.917476 4.950434 45 H 4.106828 8.251617 9.879940 5.631647 7.110399 46 H 2.446492 5.834721 7.995885 5.650907 4.848620 47 H 5.843180 9.665248 11.444144 3.491754 8.902288 48 H 4.841944 7.722897 9.882751 3.492726 7.245344 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067056 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486441 17 C 3.569547 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447700 5.904689 4.275333 2.218617 19 C 4.435577 4.400265 2.450294 4.834195 5.824306 20 C 4.743454 4.800817 2.441057 4.681251 6.168070 21 C 4.895608 2.530991 3.608459 6.110540 5.430695 22 C 3.911013 4.573586 6.187785 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175030 6.525590 24 C 4.937787 5.573440 7.042368 5.326472 3.582132 25 C 5.633839 3.474828 4.213065 6.560033 6.142633 26 C 6.167808 6.694070 8.331339 6.609517 4.727886 27 C 5.217891 5.847544 7.064512 5.360276 4.119883 28 C 7.359076 7.827527 9.436560 7.682021 5.975011 29 C 6.580024 7.114380 8.334215 6.632676 5.504952 30 C 7.540977 8.016015 9.442838 7.696676 6.304587 31 C 8.915094 9.339613 10.742350 9.001676 7.714767 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578805 34 H 2.762367 1.089956 2.830299 4.230587 3.123055 35 H 2.165039 4.183897 3.538289 1.090999 2.743274 36 H 2.170679 4.235195 2.692815 1.093000 3.440828 37 H 2.163039 4.699226 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727479 3.780880 3.745830 39 H 3.760612 3.869853 2.130228 3.643605 4.942691 40 H 5.145525 5.084805 3.426292 5.609418 6.464541 41 H 5.628006 5.708589 3.426351 5.389706 7.026208 42 H 5.085719 2.870560 3.918065 6.386638 5.614993 43 H 4.945181 5.450489 7.189330 5.796372 3.496388 44 H 6.480945 4.457806 5.010260 7.274789 6.979162 45 H 6.355215 6.853965 8.594151 6.924444 4.858819 46 H 4.564457 5.266525 6.225656 4.589128 3.712083 47 H 8.298767 8.720796 10.417300 8.661386 6.871733 48 H 7.043168 7.558950 8.588565 6.955527 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813399 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742945 4.286725 6.824444 4.499880 4.968252 22 C 6.655087 7.289583 1.372928 8.007926 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794490 1.469611 9.264961 9.162603 25 C 4.875790 4.315911 7.250864 5.541419 5.041670 26 C 9.121906 9.147789 2.509695 10.487383 10.513589 27 C 8.121937 7.582192 2.480740 9.420581 8.951276 28 C 10.318905 10.143191 3.778383 11.676329 11.521389 29 C 9.442730 8.750461 3.760200 10.724193 10.108931 30 C 10.468098 9.970481 4.270543 11.789291 11.343140 31 C 11.813776 11.188314 5.698898 13.120287 12.550932 32 H 2.736799 3.854839 4.305786 3.967218 4.821427 33 H 4.135535 4.487626 3.626233 5.466239 5.743157 34 H 2.891638 4.124574 4.784493 4.168016 5.118429 35 H 4.549473 3.838850 4.088693 5.567744 4.988307 36 H 3.349527 3.001193 5.341947 4.130806 3.841531 37 H 4.529235 4.629440 4.294595 5.490615 5.573102 38 H 4.015416 2.894842 4.927253 5.069320 4.214408 39 H 3.351799 1.084167 6.605048 3.866798 2.148245 40 H 2.152433 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916688 3.400383 1.084119 42 H 3.674019 4.781657 7.097725 4.359229 5.342872 43 H 7.573629 8.328882 2.219607 8.915843 9.582156 44 H 5.761751 4.863845 7.955464 6.322322 5.494449 45 H 9.240538 9.535773 2.743938 10.609816 10.876856 46 H 7.364907 6.628354 2.668008 8.617171 7.984194 47 H 11.247130 11.170532 4.654010 12.613976 12.548037 48 H 9.786559 8.837183 4.627853 11.012316 10.161198 21 22 23 24 25 21 C 0.000000 22 C 6.868428 0.000000 23 C 5.039004 8.845296 0.000000 24 C 7.822925 2.537245 9.798544 0.000000 25 C 2.089115 7.657109 5.589880 7.950186 0.000000 26 C 8.853485 3.024509 11.096588 1.402835 9.053573 27 C 8.006023 3.774764 9.762032 1.402326 7.782016 28 C 9.896754 4.407601 12.201479 2.424256 9.884162 29 C 9.143557 4.956295 10.996058 2.425097 8.729065 30 C 10.032739 5.215390 12.161047 2.801133 9.740323 31 C 11.261555 6.620123 13.431410 4.229508 10.820005 32 H 4.931507 4.210801 4.840127 5.685581 6.023562 33 H 3.201735 3.816634 6.125735 4.655949 3.870455 34 H 2.644475 4.597120 5.108378 6.051336 4.134326 35 H 6.393963 4.864840 5.724129 4.889801 6.514673 36 H 6.129970 5.779642 4.312884 6.390401 6.560407 37 H 6.991931 4.636525 5.929625 5.351365 7.579342 38 H 3.676415 5.657942 5.116606 5.621738 3.139300 39 H 4.675026 7.272095 3.372335 7.416816 4.261148 40 H 5.010726 8.509400 2.162125 9.980683 6.289782 41 H 5.753933 9.428466 2.144576 9.834626 5.507649 42 H 1.081207 6.935616 5.136547 8.211276 3.148889 43 H 7.604433 1.080658 9.816732 2.947156 8.462680 44 H 3.134862 8.476537 6.176537 8.514345 1.081457 45 H 8.991347 2.727278 11.337944 2.164771 9.417723 46 H 7.415108 4.039688 8.860220 2.146300 7.087107 47 H 10.741369 5.067264 13.189912 3.407412 10.788472 48 H 9.482317 5.898445 11.151835 3.408553 8.844561 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805785 6.137790 8.073122 7.516538 8.388709 33 H 5.719115 4.988075 6.826337 6.224604 7.048968 34 H 7.065598 6.527620 8.289596 7.834824 8.634458 35 H 6.234128 4.667618 7.172158 5.855026 7.014126 36 H 7.690399 6.348993 8.747332 7.589210 8.707675 37 H 6.521798 5.527175 7.615112 6.778814 7.731545 38 H 6.934463 5.295574 7.793352 6.371896 7.552334 39 H 8.799670 7.025515 9.687144 8.101315 9.380774 40 H 11.144433 10.244355 12.382244 11.575414 12.584806 41 H 11.211385 9.492086 12.146078 10.571772 11.859499 42 H 9.173986 8.553733 10.297377 9.747094 10.563084 43 H 2.916552 4.321332 4.252447 5.321095 5.296627 44 H 9.616448 8.197306 10.335536 9.023844 10.067132 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367502 3.256690 0.000000 34 H 9.997094 2.600971 1.779444 0.000000 35 H 8.255015 3.058773 4.260362 4.740988 0.000000 36 H 9.985871 2.497486 4.714733 4.522949 1.776257 37 H 9.039130 2.474508 4.855649 4.871220 1.774290 38 H 8.721158 4.031732 2.594629 3.460812 3.484217 39 H 10.529877 4.314587 4.524906 4.583843 3.535032 40 H 13.942531 4.492530 6.144224 4.648249 6.438456 41 H 13.004201 5.801148 6.596394 6.118808 5.549819 42 H 11.837999 4.892107 3.585247 2.543786 6.827025 43 H 6.630690 5.143460 4.655530 5.377447 5.921670 44 H 11.050431 6.955088 4.764702 5.186523 7.109864 45 H 4.579665 6.838760 5.894987 7.063981 6.708894 46 H 4.595678 5.569977 4.530168 6.041228 3.793558 47 H 2.674453 8.951058 7.700116 9.117689 8.197078 48 H 2.674571 8.045490 6.734144 8.373323 6.062984 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982290 4.816127 0.000000 39 H 3.159282 4.701266 2.408957 0.000000 40 H 4.934324 6.135760 6.047775 4.950143 0.000000 41 H 4.512604 6.280341 4.763753 2.499239 4.299101 42 H 6.393966 7.165538 4.506873 5.345144 4.649794 43 H 6.815474 5.597767 6.651916 8.332620 9.349356 44 H 7.243793 8.325524 3.662888 4.643134 7.105520 45 H 8.009745 6.750330 7.443884 9.299812 11.177980 46 H 5.506933 4.896185 4.412286 6.015850 9.493031 47 H 9.738021 8.537593 8.813771 10.741161 13.281965 48 H 7.827710 7.179634 6.477115 8.082375 11.921184 41 42 43 44 45 41 H 0.000000 42 H 6.218204 0.000000 43 H 10.473691 7.599125 0.000000 44 H 5.769827 4.166138 9.284368 0.000000 45 H 11.646930 9.189479 2.251015 10.062771 0.000000 46 H 8.477698 8.025106 4.793504 7.477920 4.296686 47 H 13.194822 11.094852 4.700242 11.246384 2.452405 48 H 10.519158 10.173827 6.343581 9.022578 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004438726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2344 1729. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003184 -0.000002186 2 9 0.000000417 -0.000002371 -0.000000604 3 9 -0.000000222 0.000001455 0.000000291 4 8 -0.000000280 0.000001483 0.000000601 5 7 0.000000034 -0.000001059 0.000003366 6 7 0.000000302 -0.000000174 -0.000001605 7 7 -0.000000179 0.000000473 0.000003830 8 7 0.000000077 -0.000001229 0.000005583 9 7 -0.000000467 0.000002514 -0.000000598 10 6 0.000000048 0.000000055 0.000000213 11 6 0.000000069 -0.000000421 -0.000001760 12 6 0.000000147 -0.000001425 0.000001426 13 6 -0.000000031 0.000000403 0.000000377 14 6 -0.000000084 0.000001115 -0.000002882 15 6 0.000000159 -0.000001150 -0.000001622 16 6 -0.000000039 -0.000000886 0.000000016 17 6 -0.000000399 0.000002065 0.000000460 18 6 0.000000251 -0.000001243 -0.000001515 19 6 0.000000195 -0.000000459 -0.000000184 20 6 -0.000000612 0.000002368 0.000000601 21 6 0.000000080 -0.000001959 0.000004182 22 6 0.000000578 -0.000002911 -0.000002153 23 6 -0.000000180 0.000001099 0.000000374 24 6 0.000000120 -0.000000453 -0.000001514 25 6 -0.000000307 0.000000341 0.000005402 26 6 0.000000226 -0.000001375 -0.000001750 27 6 -0.000000171 0.000001246 -0.000000971 28 6 0.000000127 -0.000000689 -0.000001327 29 6 -0.000000485 0.000002030 -0.000000840 30 6 -0.000000240 0.000001095 -0.000001072 31 6 -0.000000016 0.000001970 -0.000000986 32 1 0.000000333 -0.000001416 -0.000002065 33 1 0.000000243 -0.000001523 0.000001481 34 1 0.000000415 -0.000002574 0.000001047 35 1 -0.000000267 0.000002130 -0.000002508 36 1 -0.000000184 0.000001613 -0.000002863 37 1 0.000000039 0.000000731 -0.000004186 38 1 -0.000000366 0.000001604 0.000001923 39 1 -0.000000498 0.000003040 0.000000809 40 1 0.000000305 -0.000001491 -0.000000418 41 1 -0.000000662 0.000003663 0.000000902 42 1 0.000000424 -0.000003092 0.000003735 43 1 0.000000703 -0.000003928 -0.000002342 44 1 -0.000000465 0.000001204 0.000006416 45 1 0.000000623 -0.000002698 -0.000002142 46 1 -0.000000309 0.000001980 -0.000000796 47 1 0.000000355 -0.000001340 -0.000001724 48 1 -0.000000556 0.000003375 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006416 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000052 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= -5.46D-11 DEPred=-6.74D-12 R= 8.10D+00 Trust test= 8.10D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00012 0.00055 0.00172 0.00320 0.00476 Eigenvalues --- 0.00553 0.00980 0.01162 0.01383 0.01509 Eigenvalues --- 0.01799 0.01879 0.01895 0.02072 0.02082 Eigenvalues --- 0.02135 0.02143 0.02154 0.02172 0.02181 Eigenvalues --- 0.02184 0.02205 0.02213 0.02218 0.02237 Eigenvalues --- 0.02244 0.02268 0.02276 0.02291 0.02466 Eigenvalues --- 0.02511 0.02552 0.02899 0.03888 0.04650 Eigenvalues --- 0.04845 0.04938 0.05504 0.05582 0.05685 Eigenvalues --- 0.05751 0.05868 0.06439 0.06612 0.07280 Eigenvalues --- 0.07375 0.08082 0.08518 0.09300 0.12101 Eigenvalues --- 0.12722 0.14371 0.15098 0.15820 0.15974 Eigenvalues --- 0.15991 0.16000 0.16003 0.16004 0.16019 Eigenvalues --- 0.16035 0.16071 0.16145 0.16665 0.16880 Eigenvalues --- 0.17736 0.18466 0.19309 0.21724 0.21893 Eigenvalues --- 0.22481 0.22586 0.23184 0.23599 0.24022 Eigenvalues --- 0.24157 0.24486 0.24721 0.24904 0.24973 Eigenvalues --- 0.25038 0.25200 0.25797 0.26333 0.26671 Eigenvalues --- 0.28067 0.28166 0.29267 0.30028 0.31867 Eigenvalues --- 0.32175 0.32550 0.33750 0.34454 0.34482 Eigenvalues --- 0.34544 0.34609 0.34792 0.35105 0.35254 Eigenvalues --- 0.35402 0.35407 0.35429 0.35476 0.35536 Eigenvalues --- 0.35613 0.35640 0.35760 0.35935 0.36001 Eigenvalues --- 0.36282 0.41174 0.41914 0.42350 0.42593 Eigenvalues --- 0.42880 0.43595 0.45310 0.45536 0.46324 Eigenvalues --- 0.46632 0.46763 0.47455 0.47608 0.47788 Eigenvalues --- 0.48621 0.48844 0.49636 0.50637 0.51724 Eigenvalues --- 0.53118 0.54183 0.56247 0.57133 0.61374 Eigenvalues --- 0.62505 0.65249 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.18170868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.04250 1.04250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 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0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.90068 0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 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2.07342 -0.00000 -0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 -0.00000 -0.00000 0.00000 0.00000 2.09102 A76 2.09901 0.00000 -0.00000 0.00000 -0.00000 2.09901 A77 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A83 2.09593 0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 A85 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 0.00001 0.00000 3.12358 D3 -0.00410 0.00000 -0.00000 0.00000 0.00000 -0.00410 D4 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13641 D5 -2.80974 -0.00000 -0.00000 0.00002 0.00002 -2.80973 D6 -0.72974 0.00000 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0.00000 0.00000 0.00508 D25 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00790 D27 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13837 D30 -0.92267 0.00000 0.00000 -0.00001 -0.00001 -0.92268 D31 1.24537 0.00000 0.00000 -0.00001 -0.00001 1.24537 D32 -2.98937 0.00000 0.00000 -0.00001 -0.00001 -2.98938 D33 -2.99323 0.00000 0.00000 -0.00001 -0.00001 -2.99324 D34 -0.82519 0.00000 0.00000 -0.00001 -0.00000 -0.82519 D35 1.22325 0.00000 0.00000 -0.00001 -0.00001 1.22325 D36 1.17386 0.00000 0.00000 -0.00001 -0.00001 1.17386 D37 -2.94128 0.00000 0.00000 -0.00001 -0.00001 -2.94128 D38 -0.89284 0.00000 0.00000 -0.00001 -0.00001 -0.89284 D39 1.16710 -0.00000 0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 0.00000 0.00000 -0.00000 0.00000 -0.91740 D41 -3.01838 -0.00000 0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 0.00000 0.00000 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-0.00000 -0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.949190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702348 2.567324 2 9 0 -3.564850 -1.123703 1.733690 3 9 0 -6.998860 -1.094719 -1.439064 4 8 0 -0.862912 0.286144 -1.253062 5 7 0 -2.130330 2.033801 0.730953 6 7 0 1.549489 -1.022089 0.232250 7 7 0 -1.827208 2.736110 -0.380850 8 7 0 -3.508378 3.733200 0.739122 9 7 0 8.649989 0.932112 -1.676165 10 6 0 -1.553555 -0.210348 -0.135638 11 6 0 -0.885171 -1.562758 0.261397 12 6 0 -1.430496 0.801079 1.026843 13 6 0 -3.029081 -0.453239 -0.475029 14 6 0 -0.803291 -2.512707 -0.934649 15 6 0 0.478641 -1.383542 0.871192 16 6 0 -3.962353 -0.893990 0.463678 17 6 0 -3.506430 -0.242215 -1.770072 18 6 0 2.650079 -0.968133 1.057082 19 6 0 -5.297371 -1.116866 0.171809 20 6 0 -4.837842 -0.452369 -2.114278 21 6 0 -3.134268 2.638670 1.382290 22 6 0 2.402181 -1.305745 2.364559 23 6 0 -5.712291 -0.886648 -1.131008 24 6 0 3.945762 -0.567255 0.491167 25 6 0 -2.683480 3.743202 -0.332702 26 6 0 5.118691 -0.564337 1.260694 27 6 0 4.019823 -0.175294 -0.853228 28 6 0 6.328877 -0.179689 0.709273 29 6 0 5.225124 0.210991 -1.416359 30 6 0 6.388962 0.211456 -0.636098 31 6 0 7.635394 0.608676 -1.209580 32 1 0 -1.527606 -2.010136 1.026101 33 1 0 -0.372809 1.031092 1.179140 34 1 0 -1.846730 0.399862 1.950845 35 1 0 -0.147295 -2.099167 -1.702067 36 1 0 -1.794227 -2.673863 -1.366764 37 1 0 -0.404490 -3.479765 -0.617676 38 1 0 -1.062248 1.240228 -1.313440 39 1 0 -2.799445 0.089438 -2.522134 40 1 0 -5.985147 -1.457727 0.936408 41 1 0 -5.196024 -0.285511 -3.123822 42 1 0 -3.547796 2.257627 2.305768 43 1 0 3.084945 -1.341236 3.201456 44 1 0 -2.703797 4.507547 -1.097499 45 1 0 5.093522 -0.869018 2.301640 46 1 0 3.113802 -0.177668 -1.448594 47 1 0 7.230037 -0.181828 1.313017 48 1 0 5.271531 0.513496 -2.457145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433087 0.000000 3 F 8.744905 4.675428 0.000000 4 O 4.599200 4.267179 6.292156 0.000000 5 N 5.062648 3.610147 6.180549 2.932058 0.000000 6 N 2.560013 5.331145 8.710501 3.120465 4.809182 7 N 5.919152 4.731684 6.522350 2.773617 1.349528 8 N 7.143233 4.958009 6.343245 4.780112 2.187930 9 N 9.346073 12.847404 15.781341 9.544191 11.100595 10 C 3.852384 2.893771 5.668543 1.404325 2.473834 11 C 2.830600 3.088866 6.363004 2.390088 3.834858 12 C 3.660204 2.959710 6.378199 2.405260 1.448075 13 C 5.010153 2.369601 4.135215 2.417501 2.906460 14 C 3.915973 4.083574 6.375751 2.817536 5.020557 15 C 1.747119 4.142613 7.831585 3.016633 4.301700 16 C 5.223985 1.350447 3.589023 3.734494 3.464059 17 C 6.250334 3.613416 3.610179 2.744932 3.650894 18 C 2.535390 6.253586 9.967386 4.387605 5.654226 19 C 6.531337 2.332627 2.343174 4.864475 4.502165 20 C 7.396602 4.108291 2.353407 4.133662 4.648334 21 C 5.944777 3.803200 6.069044 4.199823 1.340895 22 C 1.710663 6.003049 10.143552 5.126610 5.862157 23 C 7.490731 3.588062 1.339198 4.990672 4.982606 24 C 3.975977 7.633007 11.126039 5.185940 6.613764 25 C 7.060919 5.360369 6.576627 4.014073 2.087916 26 C 4.699278 8.714385 12.425983 6.543842 7.718760 27 C 4.971958 8.069628 11.072485 4.920762 6.724144 28 C 6.073617 9.991318 13.530750 7.469243 8.744037 29 C 6.289087 9.432278 12.293542 6.090690 7.876312 30 C 6.761399 10.318766 13.475334 7.278455 8.818623 31 C 8.185795 11.709374 14.734843 8.504536 10.058131 32 H 2.767669 2.331697 6.070391 3.302923 4.099245 33 H 3.265063 3.890989 7.434958 2.590512 2.072480 34 H 3.397805 2.306588 6.345841 3.353483 2.058718 35 H 4.380782 4.943242 6.929793 2.530498 5.189743 36 H 4.785046 3.892417 5.439405 3.105143 5.164831 37 H 3.825899 4.589970 7.060371 3.846549 5.932683 38 H 5.196657 4.597411 6.380526 0.976553 2.439283 39 H 6.458745 4.491056 4.495592 2.323661 3.848485 40 H 6.934626 2.570032 2.608113 5.837135 5.205055 41 H 8.352128 5.192178 2.596814 4.754197 5.443985 42 H 5.850248 3.429425 6.096870 4.874486 2.130575 43 H 2.445819 6.813327 11.103076 6.170629 6.685308 44 H 7.995379 6.361448 7.067504 4.607960 3.129141 45 H 4.430195 8.680717 12.659759 7.032027 7.942131 46 H 4.902787 7.458305 10.154162 4.008443 6.094419 47 H 6.772689 10.844062 14.521323 8.502916 9.636611 48 H 7.112997 9.915904 12.417139 6.255629 8.201392 6 7 8 9 10 6 N 0.000000 7 N 5.089404 0.000000 8 N 6.960726 2.252745 0.000000 9 N 7.607763 10.709991 12.708485 0.000000 10 C 3.228489 2.969281 4.487550 10.382233 0.000000 11 C 2.494141 4.447491 5.929300 10.044790 1.559931 12 C 3.582685 2.425556 3.605233 10.437414 1.545798 13 C 4.667669 3.409591 4.385220 11.822124 1.533415 14 C 3.019795 5.376354 7.009305 10.088663 2.549936 15 C 1.298310 4.884268 6.488051 8.866916 2.553412 16 C 5.518185 4.295311 4.657558 12.922258 2.574656 17 C 5.493615 3.690548 4.701061 12.213369 2.546785 18 C 1.376429 5.986247 7.754367 6.861523 4.434789 19 C 6.847782 5.214680 5.200527 14.217671 3.864254 20 C 6.828526 4.715410 5.237209 13.565778 3.841892 21 C 6.054859 2.196945 1.323488 12.293705 3.594393 22 C 2.313933 6.462321 7.935220 7.769849 4.806113 23 C 7.389875 5.364791 5.449552 14.487242 4.329345 24 C 2.452761 6.708190 8.609273 5.392141 5.546418 25 C 6.398843 1.322783 1.352540 11.753920 4.116568 26 C 3.742518 7.863404 9.652315 4.830586 6.825974 27 C 2.828052 6.548831 8.630510 4.831357 5.619494 28 C 4.876447 8.729946 10.586933 3.509128 7.927644 29 C 4.212920 7.562003 9.660544 3.509589 6.911459 30 C 5.069139 8.599097 10.594869 2.591009 7.969439 31 C 6.463475 9.734146 11.736427 1.162633 9.287677 32 H 3.327904 4.959448 6.082082 10.933549 2.142322 33 H 2.967724 2.730555 4.162546 9.464325 2.159623 34 H 4.063227 3.300793 3.916693 11.118435 2.193563 35 H 2.789400 5.286551 7.160501 9.304919 2.828233 36 H 4.057787 5.499174 6.958701 11.053526 2.764507 37 H 3.252779 6.381012 7.968807 10.127618 3.498828 38 H 3.785288 1.921601 4.051107 9.723891 1.932039 39 H 5.266436 3.540511 4.941192 11.511530 2.708778 40 H 7.579997 6.050777 5.754914 15.057359 4.726970 41 H 7.570185 5.291786 5.824132 13.974634 4.711950 42 H 6.406117 3.226033 2.152498 12.899564 4.003544 43 H 3.357925 7.320307 8.676686 7.741383 5.825013 44 H 7.101799 2.102376 2.149451 11.917510 4.950431 45 H 4.106821 8.251618 9.880007 5.631648 7.110401 46 H 2.446500 5.834703 7.995890 5.650908 4.848623 47 H 5.843178 9.665259 11.444228 3.491752 8.902297 48 H 4.841948 7.722894 9.882783 3.492728 7.245353 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523828 2.526739 0.000000 14 C 1.529587 3.901541 3.067052 0.000000 15 C 1.504644 2.905444 3.870645 2.485845 0.000000 16 C 3.155506 3.098502 1.395145 3.815133 4.486442 17 C 3.569552 3.636028 1.396255 3.627676 4.915252 18 C 3.672150 4.447710 5.904688 4.275331 2.218617 19 C 4.435578 4.400263 2.450294 4.834189 5.824309 20 C 4.743459 4.800811 2.441056 4.681253 6.168072 21 C 4.895593 2.530991 3.608407 6.110511 5.430701 22 C 3.911014 4.573577 6.187781 4.755689 2.436432 23 C 5.069221 5.083159 2.796027 5.175027 6.525592 24 C 4.937786 5.573458 7.042370 5.326466 3.582132 25 C 5.633833 3.474827 4.213053 6.560020 6.142628 26 C 6.167804 6.694095 8.331343 6.609504 4.727883 27 C 5.217894 5.847560 7.064513 5.360276 4.119885 28 C 7.359073 7.827556 9.436566 7.682009 5.975009 29 C 6.580027 7.114403 8.334219 6.632674 5.504955 30 C 7.540978 8.016044 9.442844 7.696668 6.304588 31 C 8.915096 9.339645 10.742358 9.001668 7.714769 32 H 1.094368 2.812892 2.632822 2.149826 2.107521 33 H 2.798718 1.093070 3.463422 4.148726 2.578809 34 H 2.762373 1.089956 2.830301 4.230591 3.123064 35 H 2.165038 4.183896 3.538275 1.090998 2.743279 36 H 2.170679 4.235195 2.692810 1.093000 3.440829 37 H 2.163040 4.699230 4.008577 1.093030 2.718603 38 H 3.219968 2.409437 2.727489 3.780881 3.745815 39 H 3.760617 3.869844 2.130227 3.643611 4.942690 40 H 5.145525 5.084804 3.426292 5.609409 6.464543 41 H 5.628012 5.708581 3.426350 5.389711 7.026210 42 H 5.085702 2.870564 3.917996 6.386603 5.615008 43 H 4.945183 5.450473 7.189325 5.796385 3.496389 44 H 6.480941 4.457805 5.010257 7.274779 6.979154 45 H 6.355205 6.853988 8.594152 6.924426 4.858810 46 H 4.564464 5.266535 6.225656 4.589136 3.712090 47 H 8.298763 8.720828 10.417307 8.661371 6.871729 48 H 7.043173 7.558971 8.588569 6.955527 6.135827 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639419 6.813395 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148159 2.424648 0.000000 21 C 3.742894 4.286652 6.824474 4.499814 4.968167 22 C 6.655088 7.289578 1.372928 8.007929 8.556060 23 C 2.367564 2.385271 8.644281 1.386539 1.385669 24 C 7.914910 7.794486 1.469611 9.264965 9.162600 25 C 4.875786 4.315881 7.250864 5.541410 5.041638 26 C 9.121912 9.147788 2.509693 10.487389 10.513588 27 C 8.121940 7.582188 2.480741 9.420582 8.951271 28 C 10.318913 10.143191 3.778382 11.676335 11.521389 29 C 9.442736 8.750460 3.760200 10.724196 10.108928 30 C 10.468107 9.970482 4.270543 11.789298 11.343140 31 C 11.813786 11.188316 5.698899 13.120295 12.550933 32 H 2.736804 3.854851 4.305784 3.967226 4.821440 33 H 4.135535 4.487621 3.626245 5.466237 5.743150 34 H 2.891640 4.124571 4.784507 4.168016 5.118425 35 H 4.549458 3.838839 4.088696 5.567730 4.988296 36 H 3.349513 3.001201 5.341946 4.130795 3.841537 37 H 4.529233 4.629447 4.294589 5.490616 5.573110 38 H 4.015426 2.894853 4.927231 5.069331 4.214420 39 H 3.351799 1.084167 6.605040 3.866798 2.148246 40 H 2.152433 3.866075 8.649936 1.083436 3.410827 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.673941 4.781568 7.097774 4.359128 5.342762 43 H 7.573630 8.328875 2.219607 8.915847 9.582153 44 H 5.761756 4.863827 7.955456 6.322325 5.494430 45 H 9.240541 9.535769 2.743932 10.609819 10.876853 46 H 7.364909 6.628348 2.668012 8.617171 7.984187 47 H 11.247140 11.170533 4.654008 12.613985 12.548038 48 H 9.786564 8.837181 4.627853 11.012319 10.161195 21 22 23 24 25 21 C 0.000000 22 C 6.868444 0.000000 23 C 5.038922 8.845297 0.000000 24 C 7.822971 2.537244 9.798543 0.000000 25 C 2.089115 7.657090 5.589857 7.950198 0.000000 26 C 8.853551 3.024505 11.096590 1.402834 9.053600 27 C 8.006057 3.774764 9.762030 1.402326 7.782020 28 C 9.896828 4.407597 12.201481 2.424255 9.884197 29 C 9.143604 4.956293 10.996058 2.425096 8.729080 30 C 10.032804 5.215387 12.161048 2.801133 9.740354 31 C 11.261628 6.620121 13.431413 4.229508 10.820043 32 H 4.931493 4.210803 4.840138 5.685579 6.023562 33 H 3.201754 3.816621 6.125730 4.655972 3.870453 34 H 2.644479 4.597118 5.108374 6.051358 4.134327 35 H 6.393931 4.864853 5.724115 4.889800 6.514650 36 H 6.129927 5.779650 4.312881 6.390397 6.560395 37 H 6.991909 4.636539 5.929630 5.351349 7.579331 38 H 3.676393 5.657908 5.116618 5.621723 3.139287 39 H 4.674957 7.272085 3.372335 7.416809 4.261110 40 H 5.010668 8.509406 2.162126 9.980688 6.289779 41 H 5.753843 9.428463 2.144576 9.834621 5.507609 42 H 1.081207 6.935655 5.136432 8.211343 3.148889 43 H 7.604447 1.080658 9.816733 2.947154 8.462653 44 H 3.134863 8.476510 6.176528 8.514347 1.081457 45 H 8.991418 2.727271 11.337944 2.164769 9.417754 46 H 7.415123 4.039690 8.860216 2.146301 7.087095 47 H 10.741453 5.067260 13.189916 3.407412 10.788516 48 H 9.482356 5.898443 11.151833 3.408552 8.844572 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384401 2.788038 0.000000 29 C 2.789099 1.385310 2.426770 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716451 3.716712 2.451633 2.451594 1.428376 32 H 6.805780 6.137792 8.073118 7.516540 8.388708 33 H 5.719146 4.988097 6.826373 6.224632 7.049003 34 H 7.065627 6.527639 8.289627 7.834849 8.634489 35 H 6.234121 4.667621 7.172151 5.855027 7.014123 36 H 7.690388 6.348995 8.747322 7.589211 8.707670 37 H 6.521773 5.527165 7.615085 6.778800 7.731523 38 H 6.934453 5.295559 7.793347 6.371889 7.552331 39 H 8.799665 7.025507 9.687140 8.101310 9.380771 40 H 11.144440 10.244357 12.382251 11.575418 12.584813 41 H 11.211381 9.492079 12.146075 10.571767 11.859496 42 H 9.174076 8.553784 10.297474 9.747158 10.563170 43 H 2.916549 4.321329 4.252442 5.321089 5.296622 44 H 9.616465 8.197301 10.335560 9.023849 10.067153 45 H 1.084911 3.404008 2.130002 3.873920 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873940 2.147965 3.409499 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367541 3.256692 0.000000 34 H 9.997128 2.600977 1.779444 0.000000 35 H 8.255011 3.058772 4.260367 4.740990 0.000000 36 H 9.985866 2.497483 4.714737 4.522949 1.776257 37 H 9.039106 2.474511 4.855655 4.871228 1.774290 38 H 8.721159 4.031734 2.594613 3.460807 3.484211 39 H 10.529876 4.314598 4.524898 4.583838 3.535025 40 H 13.942540 4.492535 6.144223 4.648249 6.438440 41 H 13.004198 5.801162 6.596386 6.118803 5.549811 42 H 11.838093 4.892087 3.585278 2.543794 6.826991 43 H 6.630685 5.143463 4.655509 5.377440 5.921686 44 H 11.050458 6.955091 4.764696 5.186525 7.109843 45 H 4.579668 6.838748 5.895015 7.064008 6.708882 46 H 4.595678 5.569984 4.530182 6.041242 3.793568 47 H 2.674454 8.951052 7.700154 9.117724 8.197069 48 H 2.674570 8.045494 6.734170 8.373346 6.062988 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982303 4.816125 0.000000 39 H 3.159300 4.701274 2.408965 0.000000 40 H 4.934308 6.135760 6.047786 4.950144 0.000000 41 H 4.512616 6.280352 4.763765 2.499240 4.299101 42 H 6.393910 7.165513 4.506852 5.345064 4.649697 43 H 6.815485 5.597788 6.651876 8.332608 9.349362 44 H 7.243788 8.325515 3.662880 4.643105 7.105528 45 H 8.009727 6.750299 7.443872 9.299804 11.177985 46 H 5.506944 4.896187 4.412266 6.015840 9.493032 47 H 9.738008 8.537562 8.813768 10.741158 13.281974 48 H 7.827715 7.179623 6.477110 8.082370 11.921188 41 42 43 44 45 41 H 0.000000 42 H 6.218090 0.000000 43 H 10.473687 7.599166 0.000000 44 H 5.769799 4.166137 9.284331 0.000000 45 H 11.646925 9.189576 2.251009 10.062792 0.000000 46 H 8.477690 8.025135 4.793505 7.477899 4.296686 47 H 13.194820 11.094962 4.700236 11.246416 2.452407 48 H 10.519152 10.173881 6.343576 9.022579 4.958736 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480055 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758375 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8018395249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3232 494. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3524 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001184 -0.000003662 -0.000001579 2 9 0.000000419 -0.000002384 -0.000000473 3 9 0.000000172 0.000001484 0.000000396 4 8 -0.000000459 0.000001381 0.000000907 5 7 0.000000336 -0.000001606 0.000002281 6 7 0.000000034 -0.000000112 -0.000001838 7 7 -0.000000675 0.000000043 0.000003839 8 7 -0.000000631 -0.000000775 0.000005794 9 7 0.000000215 0.000002820 -0.000001115 10 6 0.000000047 0.000000772 -0.000000563 11 6 0.000000001 -0.000000835 -0.000001244 12 6 0.000000358 -0.000001250 0.000002173 13 6 0.000000109 0.000000359 0.000000923 14 6 0.000000058 0.000001091 -0.000002818 15 6 0.000000077 -0.000000815 -0.000002278 16 6 -0.000000167 -0.000000750 -0.000000560 17 6 -0.000000661 0.000001970 0.000000335 18 6 0.000000692 -0.000001379 -0.000001533 19 6 0.000000711 -0.000000567 0.000000471 20 6 0.000000003 0.000002592 0.000000549 21 6 0.000000122 -0.000001411 0.000004664 22 6 -0.000000004 -0.000002684 -0.000002338 23 6 -0.000001066 0.000001026 -0.000000071 24 6 -0.000000144 -0.000000503 -0.000001347 25 6 0.000000276 0.000000292 0.000005598 26 6 0.000000198 -0.000001366 -0.000001354 27 6 0.000000047 0.000001208 -0.000001419 28 6 0.000000772 -0.000000649 -0.000001061 29 6 -0.000000654 0.000002100 -0.000001263 30 6 -0.000000156 0.000001234 -0.000001385 31 6 -0.000001110 0.000001449 0.000000039 32 1 0.000000298 -0.000001142 -0.000002287 33 1 0.000000136 -0.000001559 0.000001577 34 1 0.000000432 -0.000002606 0.000000868 35 1 -0.000000222 0.000002079 -0.000002615 36 1 -0.000000056 0.000001635 -0.000002814 37 1 -0.000000016 0.000000805 -0.000004113 38 1 -0.000000374 0.000001470 0.000001890 39 1 -0.000000646 0.000002997 0.000000780 40 1 0.000000116 -0.000001507 -0.000000470 41 1 -0.000000730 0.000003637 0.000000858 42 1 0.000000511 -0.000003369 0.000003601 43 1 0.000000597 -0.000003934 -0.000002217 44 1 -0.000000413 0.000001136 0.000006366 45 1 0.000000937 -0.000002627 -0.000002368 46 1 -0.000000322 0.000001908 -0.000000626 47 1 0.000000224 -0.000001350 -0.000001769 48 1 -0.000000577 0.000003355 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000827 RMS 0.000000171 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 44 47 DE= 6.18D-11 DEPred=-1.95D-12 R=-3.17D+01 Trust test=-3.17D+01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00160 0.00240 0.00330 0.00465 Eigenvalues --- 0.00555 0.00990 0.01225 0.01394 0.01510 Eigenvalues --- 0.01802 0.01887 0.01912 0.02073 0.02082 Eigenvalues --- 0.02135 0.02143 0.02161 0.02175 0.02182 Eigenvalues --- 0.02185 0.02205 0.02213 0.02217 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02292 0.02479 Eigenvalues --- 0.02513 0.02558 0.02916 0.03882 0.04799 Eigenvalues --- 0.04877 0.04958 0.05510 0.05611 0.05686 Eigenvalues --- 0.05793 0.05884 0.06423 0.06654 0.07354 Eigenvalues --- 0.07462 0.08101 0.08526 0.09316 0.12400 Eigenvalues --- 0.14114 0.15084 0.15159 0.15814 0.15973 Eigenvalues --- 0.15993 0.16000 0.16003 0.16004 0.16021 Eigenvalues --- 0.16036 0.16087 0.16201 0.16762 0.16995 Eigenvalues --- 0.17781 0.18618 0.19974 0.21892 0.21941 Eigenvalues --- 0.22570 0.22716 0.23196 0.23606 0.24047 Eigenvalues --- 0.24185 0.24516 0.24693 0.24931 0.24960 Eigenvalues --- 0.25040 0.25334 0.25794 0.26460 0.26734 Eigenvalues --- 0.28094 0.28338 0.29290 0.30098 0.31908 Eigenvalues --- 0.32272 0.32904 0.33702 0.34454 0.34483 Eigenvalues --- 0.34543 0.34623 0.34794 0.35101 0.35349 Eigenvalues --- 0.35401 0.35407 0.35426 0.35481 0.35539 Eigenvalues --- 0.35612 0.35662 0.35776 0.35928 0.35984 Eigenvalues --- 0.36295 0.41192 0.41870 0.42524 0.42669 Eigenvalues --- 0.42996 0.43919 0.45350 0.45636 0.46443 Eigenvalues --- 0.46723 0.46796 0.47603 0.47627 0.47827 Eigenvalues --- 0.48525 0.48813 0.49814 0.50721 0.52118 Eigenvalues --- 0.53200 0.54152 0.56395 0.57278 0.61385 Eigenvalues --- 0.62693 0.65421 1.26536 Eigenvalue 1 is 4.85D-05 Eigenvector: D91 D92 D89 D90 D15 1 0.50219 0.50060 0.46928 0.46770 0.08001 D14 D13 D104 D102 D86 1 0.07937 0.07740 0.06648 0.06491 0.06450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.05583544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35671 -0.35671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55197 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60107 0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 -0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86944 0.00000 0.00000 -0.00001 -0.00001 1.86943 A3 2.09764 0.00000 -0.00000 0.00001 0.00001 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27391 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00001 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 -0.00000 0.00000 0.00000 1.96953 A17 1.85536 -0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.850384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750519 -1.702363 2.567321 2 9 0 -3.564858 -1.123674 1.733687 3 9 0 -6.998859 -1.094754 -1.439075 4 8 0 -0.862916 0.286136 -1.253080 5 7 0 -2.130333 2.033803 0.730937 6 7 0 1.549484 -1.022088 0.232250 7 7 0 -1.827273 2.736078 -0.380903 8 7 0 -3.508297 3.733270 0.739200 9 7 0 8.649975 0.932141 -1.676155 10 6 0 -1.553558 -0.210348 -0.135653 11 6 0 -0.885176 -1.562757 0.261391 12 6 0 -1.430496 0.801082 1.026825 13 6 0 -3.029085 -0.453243 -0.475041 14 6 0 -0.803289 -2.512713 -0.934649 15 6 0 0.478635 -1.383542 0.871189 16 6 0 -3.962359 -0.893981 0.463671 17 6 0 -3.506432 -0.242247 -1.770089 18 6 0 2.650073 -0.968138 1.057085 19 6 0 -5.297375 -1.116866 0.171803 20 6 0 -4.837842 -0.452410 -2.114296 21 6 0 -3.134181 2.638735 1.382356 22 6 0 2.402172 -1.305755 2.364560 23 6 0 -5.712293 -0.886674 -1.131020 24 6 0 3.945758 -0.567258 0.491174 25 6 0 -2.683492 3.743214 -0.332697 26 6 0 5.118690 -0.564357 1.260696 27 6 0 4.019815 -0.175277 -0.853217 28 6 0 6.328875 -0.179703 0.709276 29 6 0 5.225114 0.211016 -1.416346 30 6 0 6.388955 0.211466 -0.636088 31 6 0 7.635385 0.608695 -1.209566 32 1 0 -1.527616 -2.010128 1.026093 33 1 0 -0.372808 1.031093 1.179119 34 1 0 -1.846728 0.399865 1.950827 35 1 0 -0.147280 -2.099183 -1.702062 36 1 0 -1.794221 -2.673863 -1.366776 37 1 0 -0.404501 -3.479772 -0.617665 38 1 0 -1.062284 1.240212 -1.313483 39 1 0 -2.799447 0.089392 -2.522157 40 1 0 -5.985153 -1.457716 0.936405 41 1 0 -5.196021 -0.285573 -3.123844 42 1 0 -3.547648 2.257723 2.305873 43 1 0 3.084933 -1.341250 3.201458 44 1 0 -2.703840 4.507543 -1.097508 45 1 0 5.093528 -0.869058 2.301636 46 1 0 3.113791 -0.177640 -1.448577 47 1 0 7.230038 -0.181856 1.313016 48 1 0 5.271518 0.513539 -2.457127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433092 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599213 4.267181 6.292158 0.000000 5 N 5.062662 3.610128 6.180564 2.932065 0.000000 6 N 2.560014 5.331146 8.710498 3.120469 4.809179 7 N 5.919189 4.731636 6.522293 2.773607 1.349527 8 N 7.143224 4.958034 6.343399 4.780162 2.187931 9 N 9.346074 12.847394 15.781335 9.544182 11.100576 10 C 3.852395 2.893773 5.668543 1.404324 2.473835 11 C 2.830601 3.088874 6.362997 2.390088 3.834857 12 C 3.660217 2.959703 6.378207 2.405261 1.448075 13 C 5.010157 2.369601 4.135215 2.417502 2.906464 14 C 3.915966 4.083591 6.375746 2.817536 5.020561 15 C 1.747121 4.142616 7.831579 3.016637 4.301700 16 C 5.223988 1.350447 3.589023 3.734495 3.464053 17 C 6.250336 3.613416 3.610178 2.744934 3.650915 18 C 2.535391 6.253587 9.967384 4.387614 5.654229 19 C 6.531335 2.332626 2.343174 4.864476 4.502166 20 C 7.396600 4.108291 2.353407 4.133665 4.648356 21 C 5.944760 3.803240 6.069197 4.199867 1.340895 22 C 1.710662 6.003049 10.143547 5.126619 5.862164 23 C 7.490728 3.588062 1.339197 4.990675 4.982620 24 C 3.975978 7.633006 11.126039 5.185946 6.613764 25 C 7.060937 5.360349 6.576656 4.014099 2.087915 26 C 4.699281 8.714389 12.425985 6.543854 7.718770 27 C 4.971958 8.069622 11.072482 4.920757 6.724128 28 C 6.073621 9.991318 13.530751 7.469250 8.744042 29 C 6.289087 9.432270 12.293538 6.090682 7.876292 30 C 6.761399 10.318760 13.475331 7.278453 8.818613 31 C 8.185795 11.709367 14.734840 8.504531 10.058117 32 H 2.767671 2.331704 6.070376 3.302921 4.099239 33 H 3.265080 3.890983 7.434966 2.590512 2.072483 34 H 3.397811 2.306576 6.345847 3.353482 2.058717 35 H 4.380770 4.943261 6.929803 2.530507 5.189755 36 H 4.785043 3.892443 5.439399 3.105133 5.164831 37 H 3.825885 4.589980 7.060353 3.846552 5.932683 38 H 5.196695 4.597399 6.380498 0.976553 2.439297 39 H 6.458749 4.491057 4.495590 2.323665 3.848515 40 H 6.934625 2.570033 2.608111 5.837138 5.205051 41 H 8.352125 5.192178 2.596815 4.754199 5.444013 42 H 5.850203 3.429509 6.097097 4.874534 2.130574 43 H 2.445817 6.813326 11.103070 6.170640 6.685316 44 H 7.995405 6.361416 7.067502 4.607980 3.129139 45 H 4.430204 8.680728 12.659766 7.032048 7.942157 46 H 4.902781 7.458293 10.154155 4.008429 6.094390 47 H 6.772694 10.844066 14.521325 8.502926 9.636623 48 H 7.112997 9.915892 12.417133 6.255615 8.201363 6 7 8 9 10 6 N 0.000000 7 N 5.089426 0.000000 8 N 6.960716 2.252745 0.000000 9 N 7.607759 10.710023 12.708417 0.000000 10 C 3.228489 2.969259 4.487594 10.382221 0.000000 11 C 2.494141 4.447479 5.929331 10.044785 1.559932 12 C 3.582677 2.425560 3.605234 10.437393 1.545798 13 C 4.667669 3.409543 4.385307 11.822115 1.533415 14 C 3.019795 5.376337 7.009361 10.088660 2.549938 15 C 1.298310 4.884283 6.488052 8.866913 2.553414 16 C 5.518186 4.295256 4.657632 12.922250 2.574658 17 C 5.493614 3.690506 4.701198 12.213363 2.546785 18 C 1.376430 5.986289 7.754342 6.861522 4.434793 19 C 6.847781 5.214620 5.200630 14.217663 3.864255 20 C 6.828524 4.715362 5.237370 13.565772 3.841893 21 C 6.054839 2.196944 1.323488 12.293628 3.594439 22 C 2.313933 6.462367 7.935189 7.769852 4.806119 23 C 7.389874 5.364735 5.449697 14.487236 4.329347 24 C 2.452762 6.708236 8.609239 5.392140 5.546419 25 C 6.398855 1.322783 1.352540 11.753913 4.116580 26 C 3.742520 7.863468 9.652278 4.830587 6.825981 27 C 2.828050 6.548856 8.630470 4.831354 5.619486 28 C 4.876448 8.730007 10.586889 3.509129 7.927647 29 C 4.212918 7.562027 9.660493 3.509586 6.911448 30 C 5.069137 8.599139 10.594816 2.591008 7.969434 31 C 6.463473 9.734184 11.736367 1.162633 9.287669 32 H 3.327905 4.959427 6.082107 10.933547 2.142321 33 H 2.967712 2.730588 4.162521 9.464301 2.159623 34 H 4.063214 3.300793 3.916688 11.118412 2.193561 35 H 2.789392 5.286548 7.160566 9.304907 2.828242 36 H 4.057784 5.499137 6.958774 11.053516 2.764505 37 H 3.252788 6.380998 7.968852 10.127632 3.498829 38 H 3.785316 1.921596 4.051151 9.723910 1.932034 39 H 5.266436 3.540486 4.941332 11.511525 2.708779 40 H 7.579997 6.050717 5.755001 15.057352 4.726972 41 H 7.570182 5.291745 5.824312 13.974628 4.711951 42 H 6.406076 3.226031 2.152499 12.899446 4.003600 43 H 3.357925 7.320361 8.676644 7.741389 5.825019 44 H 7.101819 2.102375 2.149452 11.917527 4.950435 45 H 4.106826 8.251697 9.879981 5.631648 7.110417 46 H 2.446493 5.834706 7.995851 5.650907 4.848606 47 H 5.843179 9.665329 11.444183 3.491755 8.902304 48 H 4.841946 7.722903 9.882729 3.492724 7.245337 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526741 0.000000 14 C 1.529587 3.901539 3.067055 0.000000 15 C 1.504644 2.905440 3.870645 2.485842 0.000000 16 C 3.155508 3.098501 1.395145 3.815143 4.486442 17 C 3.569543 3.636038 1.396256 3.627666 4.915248 18 C 3.672151 4.447707 5.904690 4.275328 2.218617 19 C 4.435577 4.400266 2.450294 4.834194 5.824306 20 C 4.743450 4.800822 2.441057 4.681242 6.168067 21 C 4.895622 2.530991 3.608503 6.110564 5.430694 22 C 3.911013 4.573580 6.187783 4.755682 2.436432 23 C 5.069216 5.083168 2.796028 5.175025 6.525588 24 C 4.937787 5.573453 7.042372 5.326464 3.582132 25 C 5.633845 3.474829 4.213069 6.560041 6.142639 26 C 6.167806 6.694099 8.331349 6.609499 4.727885 27 C 5.217891 5.847540 7.064508 5.360278 4.119883 28 C 7.359074 7.827554 9.436569 7.682005 5.975010 29 C 6.580024 7.114380 8.334212 6.632675 5.504952 30 C 7.540976 8.016030 9.442841 7.696666 6.304587 31 C 8.915093 9.339628 10.742353 9.001666 7.714766 32 H 1.094368 2.812888 2.632813 2.149826 2.107522 33 H 2.798714 1.093070 3.463424 4.148722 2.578805 34 H 2.762365 1.089956 2.830300 4.230585 3.123054 35 H 2.165038 4.183898 3.538290 1.090999 2.743271 36 H 2.170678 4.235193 2.692811 1.093000 3.440827 37 H 2.163038 4.699226 4.008573 1.093030 2.718602 38 H 3.219973 2.409451 2.727468 3.780878 3.745839 39 H 3.760607 3.869858 2.130228 3.643594 4.942687 40 H 5.145526 5.084805 3.426293 5.609418 6.464542 41 H 5.628001 5.708594 3.426351 5.389696 7.026204 42 H 5.085737 2.870557 3.918128 6.386670 5.614987 43 H 4.945182 5.450478 7.189326 5.796377 3.496388 44 H 6.480948 4.457808 5.010254 7.274793 6.979169 45 H 6.355212 6.854006 8.594165 6.924420 4.858817 46 H 4.564458 5.266503 6.225645 4.589140 3.712083 47 H 8.298765 8.720832 10.417312 8.661365 6.871732 48 H 7.043169 7.558941 8.588559 6.955532 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384605 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742985 4.286786 6.824436 4.499931 4.968321 22 C 6.655087 7.289579 1.372928 8.007926 8.556059 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914910 7.794490 1.469611 9.264964 9.162602 25 C 4.875784 4.315927 7.250879 5.541415 5.041685 26 C 9.121916 9.147795 2.509695 10.487391 10.513593 27 C 8.121935 7.582185 2.480740 9.420577 8.951269 28 C 10.318915 10.143196 3.778383 11.676336 11.521393 29 C 9.442729 8.750456 3.760199 10.724190 10.108924 30 C 10.468103 9.970481 4.270542 11.789294 11.343139 31 C 11.813780 11.188314 5.698898 13.120290 12.550931 32 H 2.736800 3.854835 4.305786 3.967217 4.821423 33 H 4.135535 4.487630 3.626242 5.466239 5.743160 34 H 2.891637 4.124578 4.784499 4.168017 5.118433 35 H 4.549476 3.838846 4.088685 5.567745 4.988303 36 H 3.349527 3.001180 5.341943 4.130804 3.841518 37 H 4.529233 4.629430 4.294592 5.490610 5.573090 38 H 4.015406 2.894828 4.927271 5.069307 4.214393 39 H 3.351799 1.084167 6.605045 3.866797 2.148245 40 H 2.152434 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.674089 4.781737 7.097704 4.359317 5.342968 43 H 7.573629 8.328876 2.219606 8.915842 9.582152 44 H 5.761736 4.863848 7.955485 6.322305 5.494448 45 H 9.240553 9.535782 2.743938 10.609828 10.876863 46 H 7.364898 6.628340 2.668006 8.617162 7.984181 47 H 11.247144 11.170540 4.654011 12.613987 12.548043 48 H 9.786554 8.837173 4.627853 11.012310 10.161188 21 22 23 24 25 21 C 0.000000 22 C 6.868401 0.000000 23 C 5.039070 8.845295 0.000000 24 C 7.822923 2.537245 9.798544 0.000000 25 C 2.089114 7.657105 5.589885 7.950212 0.000000 26 C 8.853501 3.024510 11.096594 1.402835 9.053624 27 C 8.006004 3.774763 9.762028 1.402326 7.782020 28 C 9.896770 4.407602 12.201484 2.424256 9.884216 29 C 9.143542 4.956294 10.996054 2.425097 8.729076 30 C 10.032739 5.215389 12.161047 2.801132 9.740358 31 C 11.261557 6.620121 13.431411 4.229507 10.820042 32 H 4.931521 4.210804 4.840125 5.685581 6.023563 33 H 3.201718 3.816627 6.125738 4.655964 3.870458 34 H 2.644472 4.597115 5.108381 6.051347 4.134324 35 H 6.393988 4.864838 5.724127 4.889789 6.514686 36 H 6.130001 5.779645 4.312877 6.390393 6.560411 37 H 6.991950 4.636532 5.929616 5.351357 7.579349 38 H 3.676434 5.657950 5.116592 5.621762 3.139311 39 H 4.675085 7.272089 3.372334 7.416814 4.261173 40 H 5.010771 8.509403 2.162125 9.980688 6.289774 41 H 5.754007 9.428461 2.144576 9.834623 5.507670 42 H 1.081207 6.935573 5.136647 8.211259 3.148888 43 H 7.604393 1.080658 9.816730 2.947155 8.462667 44 H 3.134862 8.476538 6.176527 8.514379 1.081457 45 H 8.991378 2.727281 11.337954 2.164771 9.417791 46 H 7.415072 4.039685 8.860210 2.146299 7.087084 47 H 10.741395 5.067266 13.189920 3.407412 10.788541 48 H 9.482292 5.898444 11.151827 3.408554 8.844557 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451631 2.451594 1.428375 32 H 6.805783 6.137791 8.073121 7.516539 8.388708 33 H 5.719149 4.988071 6.826370 6.224604 7.048986 34 H 7.065625 6.527616 8.289621 7.834824 8.634471 35 H 6.234106 4.667616 7.172136 5.855021 7.014112 36 H 7.690382 6.348992 8.747315 7.589206 8.707663 37 H 6.521774 5.527183 7.615089 6.778818 7.731534 38 H 6.934502 5.295582 7.793391 6.371907 7.552360 39 H 8.799674 7.025507 9.687148 8.101308 9.380772 40 H 11.144442 10.244354 12.382253 11.575413 12.584810 41 H 11.211386 9.492078 12.146079 10.571764 11.859496 42 H 9.173982 8.553703 10.297371 9.747065 10.563066 43 H 2.916554 4.321329 4.252448 5.321092 5.296626 44 H 9.616511 8.197318 10.335602 9.023864 10.067179 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158964 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788615 0.000000 33 H 8.367519 3.256689 0.000000 34 H 9.997107 2.600968 1.779444 0.000000 35 H 8.255000 3.058773 4.260363 4.740988 0.000000 36 H 9.985859 2.497487 4.714731 4.522947 1.776257 37 H 9.039119 2.474506 4.855650 4.871217 1.774290 38 H 8.721184 4.031732 2.594643 3.460817 3.484219 39 H 10.529876 4.314583 4.524911 4.583847 3.535025 40 H 13.942535 4.492531 6.144224 4.648250 6.438458 41 H 13.004197 5.801143 6.596399 6.118813 5.549813 42 H 11.837982 4.892128 3.585220 2.543781 6.827054 43 H 6.630688 5.143464 4.655517 5.377438 5.921670 44 H 11.050481 6.955086 4.764708 5.186521 7.109874 45 H 4.579665 6.838757 5.895036 7.064020 6.708865 46 H 4.595679 5.569979 4.530142 6.041208 3.793569 47 H 2.674452 8.951056 7.700158 9.117723 8.197052 48 H 2.674571 8.045492 6.734134 8.373315 6.062987 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982279 4.816128 0.000000 39 H 3.159266 4.701254 2.408944 0.000000 40 H 4.934324 6.135757 6.047764 4.950143 0.000000 41 H 4.512589 6.280327 4.763739 2.499238 4.299101 42 H 6.394012 7.165563 4.506894 5.345216 4.649877 43 H 6.815480 5.597779 6.651920 8.332613 9.349358 44 H 7.243790 8.325528 3.662896 4.643148 7.105500 45 H 8.009722 6.750294 7.443932 9.299820 11.177994 46 H 5.506941 4.896210 4.412273 6.015834 9.493024 47 H 9.738000 8.537562 8.813817 10.741168 13.281977 48 H 7.827711 7.179648 6.477115 8.082364 11.921180 41 42 43 44 45 41 H 0.000000 42 H 6.218304 0.000000 43 H 10.473686 7.599066 0.000000 44 H 5.769832 4.166138 9.284362 0.000000 45 H 11.646935 9.189488 2.251021 10.062851 0.000000 46 H 8.477685 8.025063 4.793500 7.477902 4.296686 47 H 13.194825 11.094855 4.700245 11.246467 2.452405 48 H 10.519147 10.173791 6.343577 9.022581 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480058 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758343 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7994695938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1416 435. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003092 -0.000002424 2 9 0.000000372 -0.000002391 -0.000000585 3 9 -0.000000596 0.000001420 0.000000197 4 8 -0.000000504 0.000001609 0.000000430 5 7 0.000000130 -0.000000739 0.000003792 6 7 0.000000217 -0.000000165 -0.000001415 7 7 -0.000000152 0.000000668 0.000004126 8 7 0.000000090 -0.000001135 0.000005303 9 7 -0.000000565 0.000002429 -0.000000387 10 6 -0.000000042 -0.000000271 0.000000555 11 6 0.000000215 -0.000000154 -0.000001770 12 6 0.000000044 -0.000001551 0.000001105 13 6 -0.000000039 0.000000418 0.000000097 14 6 -0.000000135 0.000001146 -0.000002769 15 6 0.000000209 -0.000001233 -0.000001575 16 6 0.000000356 -0.000000824 0.000000066 17 6 -0.000000277 0.000002095 0.000000642 18 6 0.000000295 -0.000001161 -0.000001692 19 6 -0.000000321 -0.000000490 -0.000000490 20 6 -0.000000683 0.000002344 0.000000572 21 6 0.000000126 -0.000002539 0.000003919 22 6 0.000000696 -0.000002977 -0.000002078 23 6 0.000000406 0.000001126 0.000000663 24 6 0.000000077 -0.000000445 -0.000001591 25 6 -0.000000297 0.000000385 0.000005183 26 6 0.000000278 -0.000001352 -0.000001878 27 6 -0.000000247 0.000001150 -0.000000624 28 6 0.000000014 -0.000000576 -0.000001698 29 6 -0.000000246 0.000002040 -0.000000800 30 6 -0.000000187 0.000001008 -0.000000695 31 6 -0.000000006 0.000002059 -0.000001397 32 1 0.000000331 -0.000001486 -0.000002017 33 1 0.000000243 -0.000001520 0.000001425 34 1 0.000000484 -0.000002537 0.000001103 35 1 -0.000000289 0.000002108 -0.000002513 36 1 -0.000000228 0.000001560 -0.000002913 37 1 0.000000078 0.000000675 -0.000004233 38 1 -0.000000259 0.000001554 0.000002011 39 1 -0.000000547 0.000003069 0.000000815 40 1 0.000000381 -0.000001495 -0.000000352 41 1 -0.000000627 0.000003678 0.000000937 42 1 0.000000381 -0.000003049 0.000003866 43 1 0.000000760 -0.000003944 -0.000002301 44 1 -0.000000504 0.000001264 0.000006443 45 1 0.000000508 -0.000002689 -0.000002034 46 1 -0.000000298 0.000001997 -0.000000911 47 1 0.000000314 -0.000001323 -0.000001695 48 1 -0.000000574 0.000003335 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006443 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000091 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= 3.46D-11 DEPred=-8.85D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00074 0.00219 0.00335 0.00495 Eigenvalues --- 0.00558 0.00987 0.01227 0.01392 0.01512 Eigenvalues --- 0.01801 0.01887 0.01928 0.02073 0.02085 Eigenvalues --- 0.02136 0.02144 0.02160 0.02175 0.02181 Eigenvalues --- 0.02184 0.02206 0.02214 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02467 Eigenvalues --- 0.02513 0.02567 0.02921 0.03899 0.04795 Eigenvalues --- 0.04886 0.04973 0.05513 0.05612 0.05690 Eigenvalues --- 0.05810 0.05897 0.06460 0.06663 0.07362 Eigenvalues --- 0.07492 0.08091 0.08710 0.09334 0.12431 Eigenvalues --- 0.14380 0.14910 0.15122 0.15804 0.15981 Eigenvalues --- 0.15992 0.16000 0.16002 0.16003 0.16021 Eigenvalues --- 0.16037 0.16083 0.16173 0.16760 0.16948 Eigenvalues --- 0.17861 0.18596 0.19835 0.21838 0.21981 Eigenvalues --- 0.22562 0.22755 0.23237 0.23713 0.24092 Eigenvalues --- 0.24182 0.24586 0.24706 0.24928 0.24972 Eigenvalues --- 0.25049 0.25228 0.25846 0.26491 0.26823 Eigenvalues --- 0.28082 0.28291 0.29318 0.30165 0.31957 Eigenvalues --- 0.32291 0.32941 0.33932 0.34461 0.34494 Eigenvalues --- 0.34553 0.34640 0.34814 0.35113 0.35340 Eigenvalues --- 0.35402 0.35409 0.35436 0.35486 0.35542 Eigenvalues --- 0.35613 0.35646 0.35815 0.35928 0.36002 Eigenvalues --- 0.36436 0.41227 0.41884 0.42507 0.42730 Eigenvalues --- 0.42931 0.43944 0.45384 0.45608 0.46486 Eigenvalues --- 0.46760 0.46796 0.47595 0.47624 0.47800 Eigenvalues --- 0.48684 0.48863 0.49862 0.50907 0.52254 Eigenvalues --- 0.53180 0.54259 0.56457 0.57292 0.61474 Eigenvalues --- 0.62612 0.65821 1.26432 Eigenvalue 1 is 3.07D-05 Eigenvector: D91 D92 D89 D90 D15 1 -0.50215 -0.50125 -0.47011 -0.46921 -0.07135 D14 D13 D104 D102 D86 1 -0.07003 -0.06947 -0.06750 -0.06660 -0.06476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.43433263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44956 0.41820 0.13224 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 0.00000 2.55024 R8 2.73647 0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.978135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702395 2.567317 2 9 0 -3.564853 -1.123674 1.733695 3 9 0 -6.998865 -1.094729 -1.439055 4 8 0 -0.862916 0.286129 -1.253080 5 7 0 -2.130319 2.033804 0.730933 6 7 0 1.549482 -1.022085 0.232254 7 7 0 -1.827226 2.736092 -0.380891 8 7 0 -3.508320 3.733241 0.739144 9 7 0 8.649968 0.932167 -1.676151 10 6 0 -1.553555 -0.210352 -0.135650 11 6 0 -0.885176 -1.562761 0.261395 12 6 0 -1.430487 0.801081 1.026825 13 6 0 -3.029084 -0.453241 -0.475033 14 6 0 -0.803295 -2.512720 -0.934644 15 6 0 0.478636 -1.383550 0.871191 16 6 0 -3.962356 -0.893977 0.463680 17 6 0 -3.506434 -0.242237 -1.770079 18 6 0 2.650075 -0.968147 1.057085 19 6 0 -5.297375 -1.116855 0.171816 20 6 0 -4.837847 -0.452393 -2.114281 21 6 0 -3.134210 2.638709 1.382309 22 6 0 2.402178 -1.305786 2.364555 23 6 0 -5.712296 -0.886656 -1.131004 24 6 0 3.945757 -0.567258 0.491175 25 6 0 -2.683468 3.743209 -0.332716 26 6 0 5.118691 -0.564355 1.260696 27 6 0 4.019811 -0.175271 -0.853214 28 6 0 6.328873 -0.179695 0.709276 29 6 0 5.225108 0.211029 -1.416343 30 6 0 6.388950 0.211480 -0.636086 31 6 0 7.635378 0.608716 -1.209565 32 1 0 -1.527616 -2.010131 1.026099 33 1 0 -0.372798 1.031090 1.179116 34 1 0 -1.846718 0.399870 1.950830 35 1 0 -0.147290 -2.099191 -1.702061 36 1 0 -1.794229 -2.673871 -1.366765 37 1 0 -0.404505 -3.479779 -0.617660 38 1 0 -1.062262 1.240209 -1.313473 39 1 0 -2.799450 0.089402 -2.522148 40 1 0 -5.985151 -1.457703 0.936420 41 1 0 -5.196029 -0.285550 -3.123827 42 1 0 -3.547708 2.257684 2.305807 43 1 0 3.084943 -1.341295 3.201451 44 1 0 -2.703799 4.507543 -1.097523 45 1 0 5.093530 -0.869060 2.301635 46 1 0 3.113786 -0.177634 -1.448573 47 1 0 7.230036 -0.181846 1.313015 48 1 0 5.271509 0.513557 -2.457122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599223 4.267181 6.292156 0.000000 5 N 5.062683 3.610136 6.180558 2.932061 0.000000 6 N 2.560014 5.331141 8.710499 3.120466 4.809165 7 N 5.919198 4.731660 6.522326 2.773613 1.349528 8 N 7.143258 4.958018 6.343323 4.780136 2.187931 9 N 9.346075 12.847388 15.781334 9.544177 11.100551 10 C 3.852404 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660236 2.959707 6.378204 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083587 6.375752 2.817536 5.020559 15 C 1.747120 4.142614 7.831582 3.016640 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744931 3.650906 18 C 2.535390 6.253584 9.967385 4.387616 5.654224 19 C 6.531339 2.332626 2.343174 4.864475 4.502166 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944796 3.803215 6.069120 4.199844 1.340895 22 C 1.710662 6.003050 10.143550 5.126628 5.862176 23 C 7.490732 3.588062 1.339197 4.990673 4.982615 24 C 3.975978 7.633001 11.126039 5.185945 6.613750 25 C 7.060957 5.360358 6.576646 4.014086 2.087915 26 C 4.699282 8.714384 12.425985 6.543853 7.718757 27 C 4.971957 8.069615 11.072481 4.920753 6.724108 28 C 6.073621 9.991313 13.530750 7.469247 8.744024 29 C 6.289087 9.432263 12.293536 6.090675 7.876268 30 C 6.761400 10.318754 13.475330 7.278448 8.818590 31 C 8.185796 11.709360 14.734838 8.504525 10.058093 32 H 2.767668 2.331702 6.070380 3.302922 4.099241 33 H 3.265103 3.890986 7.434963 2.590513 2.072482 34 H 3.397831 2.306581 6.345846 3.353482 2.058718 35 H 4.380766 4.943257 6.929804 2.530505 5.189750 36 H 4.785034 3.892438 5.439407 3.105136 5.164832 37 H 3.825868 4.589978 7.060363 3.846551 5.932683 38 H 5.196697 4.597405 6.380513 0.976553 2.439289 39 H 6.458756 4.491057 4.495591 2.323661 3.848502 40 H 6.934627 2.570033 2.608112 5.837136 5.205053 41 H 8.352131 5.192178 2.596815 4.754196 5.444002 42 H 5.850251 3.429459 6.096979 4.874507 2.130574 43 H 2.445816 6.813328 11.103074 6.170651 6.685335 44 H 7.995421 6.361432 7.067510 4.607970 3.129140 45 H 4.430205 8.680725 12.659767 7.032049 7.942148 46 H 4.902781 7.458287 10.154155 4.008423 6.094369 47 H 6.772694 10.844060 14.521324 8.502924 9.636605 48 H 7.112996 9.915884 12.417130 6.255606 8.201335 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960706 2.252745 0.000000 9 N 7.607760 10.709970 12.708408 0.000000 10 C 3.228484 2.969271 4.487571 10.382215 0.000000 11 C 2.494142 4.447486 5.929314 10.044786 1.559931 12 C 3.582666 2.425558 3.605234 10.437377 1.545798 13 C 4.667666 3.409570 4.385262 11.822110 1.533415 14 C 3.019802 5.376347 7.009334 10.088670 2.549938 15 C 1.298310 4.884277 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657593 12.922245 2.574658 17 C 5.493614 3.690532 4.701130 12.213360 2.546785 18 C 1.376430 5.986267 7.754352 6.861522 4.434792 19 C 6.847779 5.214653 5.200577 14.217659 3.864255 20 C 6.828525 4.715391 5.237290 13.565770 3.841893 21 C 6.054834 2.196944 1.323488 12.293629 3.594414 22 C 2.313933 6.462361 7.935222 7.769853 4.806124 23 C 7.389874 5.364768 5.449624 14.487233 4.329346 24 C 2.452761 6.708200 8.609242 5.392141 5.546415 25 C 6.398835 1.322783 1.352540 11.753874 4.116574 26 C 3.742520 7.863429 9.652288 4.830587 6.825977 27 C 2.828049 6.548814 8.630459 4.831356 5.619479 28 C 4.876448 8.729961 10.586894 3.509128 7.927642 29 C 4.212917 7.561979 9.660480 3.509588 6.911441 30 C 5.069136 8.599090 10.594811 2.591009 7.969427 31 C 6.463473 9.734131 11.736359 1.162633 9.287661 32 H 3.327906 4.959437 6.082093 10.933549 2.142321 33 H 2.967699 2.730570 4.162535 9.464283 2.159623 34 H 4.063205 3.300793 3.916691 11.118397 2.193561 35 H 2.789403 5.286552 7.160535 9.304921 2.828240 36 H 4.057791 5.499158 6.958739 11.053529 2.764507 37 H 3.252795 6.381006 7.968829 10.127643 3.498829 38 H 3.785295 1.921600 4.051129 9.723880 1.932036 39 H 5.266436 3.540504 4.941263 11.511522 2.708779 40 H 7.579994 6.050749 5.754955 15.057348 4.726972 41 H 7.570184 5.291772 5.824224 13.974628 4.711950 42 H 6.406080 3.226031 2.152499 12.899469 4.003568 43 H 3.357925 7.320359 8.676692 7.741391 5.825026 44 H 7.101796 2.102375 2.149452 11.917472 4.950434 45 H 4.106827 8.251663 9.879999 5.631647 7.110415 46 H 2.446492 5.834668 7.995833 5.650908 4.848599 47 H 5.843179 9.665282 11.444192 3.491753 8.902299 48 H 4.841944 7.722852 9.882706 3.492727 7.245328 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815142 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447704 5.904690 4.275331 2.218617 19 C 4.435578 4.400266 2.450294 4.834195 5.824307 20 C 4.743454 4.800818 2.441057 4.681250 6.168070 21 C 4.895605 2.530991 3.608452 6.110537 5.430697 22 C 3.911013 4.573591 6.187787 4.755678 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937787 5.573443 7.042369 5.326469 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142634 26 C 6.167806 6.694090 8.331346 6.609505 4.727885 27 C 5.217891 5.847526 7.064503 5.360285 4.119882 28 C 7.359074 7.827542 9.436565 7.682012 5.975011 29 C 6.580024 7.114364 8.334207 6.632683 5.504951 30 C 7.540976 8.016015 9.442836 7.696674 6.304587 31 C 8.915093 9.339612 10.742347 9.001675 7.714766 32 H 1.094368 2.812890 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148723 2.578807 34 H 2.762367 1.089956 2.830300 4.230588 3.123056 35 H 2.165038 4.183897 3.538288 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727479 3.780880 3.745830 39 H 3.760612 3.869853 2.130228 3.643604 4.942691 40 H 5.145526 5.084806 3.426292 5.609418 6.464542 41 H 5.628005 5.708589 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918056 6.386634 5.614994 43 H 4.945182 5.450493 7.189332 5.796370 3.496388 44 H 6.480945 4.457806 5.010258 7.274788 6.979163 45 H 6.355213 6.854000 8.594164 6.924426 4.858819 46 H 4.564457 5.266488 6.225640 4.589148 3.712082 47 H 8.298766 8.720821 10.417308 8.661372 6.871732 48 H 7.043167 7.558922 8.588551 6.955540 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742936 4.286718 6.824451 4.499870 4.968243 22 C 6.655089 7.289585 1.372928 8.007928 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794489 1.469611 9.264962 9.162602 25 C 4.875786 4.315908 7.250870 5.541415 5.041667 26 C 9.121913 9.147794 2.509695 10.487389 10.513593 27 C 8.121930 7.582183 2.480740 9.420574 8.951268 28 C 10.318910 10.143194 3.778383 11.676333 11.521392 29 C 9.442723 8.750452 3.760199 10.724186 10.108922 30 C 10.468097 9.970478 4.270543 11.789290 11.343137 31 C 11.813775 11.188310 5.698899 13.120285 12.550928 32 H 2.736800 3.854839 4.305786 3.967218 4.821428 33 H 4.135536 4.487626 3.626238 5.466239 5.743156 34 H 2.891639 4.124575 4.784496 4.168018 5.118430 35 H 4.549473 3.838848 4.088692 5.567744 4.988305 36 H 3.349527 3.001192 5.341946 4.130806 3.841530 37 H 4.529236 4.629440 4.294592 5.490615 5.573101 38 H 4.015416 2.894842 4.927254 5.069320 4.214408 39 H 3.351799 1.084167 6.605047 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674007 4.781648 7.097733 4.359216 5.342861 43 H 7.573632 8.328883 2.219606 8.915845 9.582158 44 H 5.761748 4.863843 7.955469 6.322318 5.494446 45 H 9.240551 9.535783 2.743938 10.609827 10.876864 46 H 7.364893 6.628338 2.668007 8.617159 7.984180 47 H 11.247140 11.170538 4.654011 12.613984 12.548042 48 H 9.786547 8.837168 4.627852 11.012305 10.161185 21 22 23 24 25 21 C 0.000000 22 C 6.868438 0.000000 23 C 5.038995 8.845298 0.000000 24 C 7.822932 2.537245 9.798543 0.000000 25 C 2.089115 7.657116 5.589876 7.950191 0.000000 26 C 8.853518 3.024510 11.096593 1.402835 9.053604 27 C 8.006002 3.774763 9.762025 1.402326 7.781989 28 C 9.896782 4.407602 12.201482 2.424256 9.884190 29 C 9.143537 4.956294 10.996051 2.425097 8.729039 30 C 10.032743 5.215390 12.161044 2.801133 9.740324 31 C 11.261558 6.620123 13.431407 4.229508 10.820004 32 H 4.931505 4.210802 4.840127 5.685581 6.023561 33 H 3.201737 3.816641 6.125735 4.655953 3.870455 34 H 2.644476 4.597124 5.108379 6.051338 4.134326 35 H 6.393960 4.864838 5.724127 4.889799 6.514671 36 H 6.129964 5.779641 4.312884 6.390399 6.560405 37 H 6.991928 4.636521 5.929625 5.351361 7.579341 38 H 3.676413 5.657944 5.116606 5.621739 3.139299 39 H 4.675020 7.272095 3.372335 7.416814 4.261146 40 H 5.010716 8.509403 2.162125 9.980685 6.289778 41 H 5.753925 9.428466 2.144576 9.834624 5.507646 42 H 1.081207 6.935627 5.136534 8.211285 3.148889 43 H 7.604444 1.080658 9.816734 2.947156 8.462687 44 H 3.134863 8.476543 6.176533 8.514350 1.081457 45 H 8.991402 2.727281 11.337954 2.164771 9.417777 46 H 7.415062 4.039686 8.860208 2.146300 7.087052 47 H 10.741412 5.067267 13.189918 3.407412 10.788515 48 H 9.482279 5.898444 11.151823 3.408553 8.844513 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805784 6.137791 8.073121 7.516539 8.388708 33 H 5.719139 4.988054 6.826356 6.224585 7.048969 34 H 7.065616 6.527604 8.289610 7.834809 8.634458 35 H 6.234116 4.667627 7.172147 5.855033 7.014124 36 H 7.690388 6.349000 8.747322 7.589216 8.707673 37 H 6.521779 5.527190 7.615096 6.778827 7.731543 38 H 6.934478 5.295554 7.793364 6.371877 7.552331 39 H 8.799674 7.025505 9.687146 8.101304 9.380769 40 H 11.144439 10.244349 12.382249 11.575408 12.584805 41 H 11.211387 9.492078 12.146079 10.571763 11.859495 42 H 9.174020 8.553715 10.297406 9.747077 10.563090 43 H 2.916555 4.321330 4.252450 5.321094 5.296628 44 H 9.616480 8.197278 10.335564 9.023815 10.067133 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367501 3.256691 0.000000 34 H 9.997092 2.600972 1.779444 0.000000 35 H 8.255013 3.058773 4.260363 4.740988 0.000000 36 H 9.985869 2.497486 4.714733 4.522950 1.776257 37 H 9.039129 2.474508 4.855651 4.871221 1.774290 38 H 8.721154 4.031732 2.594628 3.460811 3.484217 39 H 10.529872 4.314587 4.524906 4.583843 3.535030 40 H 13.942530 4.492531 6.144225 4.648250 6.438455 41 H 13.004195 5.801148 6.596394 6.118809 5.549817 42 H 11.838004 4.892103 3.585251 2.543787 6.827021 43 H 6.630691 5.143461 4.655536 5.377452 5.921669 44 H 11.050429 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838758 5.895029 7.064014 6.708875 46 H 4.595678 5.569978 4.530125 6.041197 3.793581 47 H 2.674453 8.951057 7.700145 9.117712 8.197063 48 H 2.674571 8.045491 6.734113 8.373298 6.062999 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982291 4.816127 0.000000 39 H 3.159282 4.701265 2.408957 0.000000 40 H 4.934324 6.135761 6.047775 4.950143 0.000000 41 H 4.512603 6.280340 4.763753 2.499239 4.299101 42 H 6.393959 7.165534 4.506871 5.345137 4.649780 43 H 6.815473 5.597764 6.651918 8.332620 9.349359 44 H 7.243792 8.325523 3.662888 4.643132 7.105517 45 H 8.009728 6.750299 7.443911 9.299821 11.177992 46 H 5.506951 4.896218 4.412246 6.015833 9.493020 47 H 9.738007 8.537569 8.813790 10.741166 13.281973 48 H 7.827722 7.179657 6.477084 8.082358 11.921174 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473692 7.599137 0.000000 44 H 5.769824 4.166138 9.284374 0.000000 45 H 11.646937 9.189535 2.251022 10.062826 0.000000 46 H 8.477685 8.025064 4.793501 7.477862 4.296686 47 H 13.194825 11.094896 4.700246 11.246428 2.452405 48 H 10.519145 10.173793 6.343579 9.022526 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8005232036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3097 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2383 2245. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003185 -0.000002287 2 9 0.000000457 -0.000002396 -0.000000473 3 9 -0.000000316 0.000001428 0.000000284 4 8 -0.000000311 0.000001590 0.000000709 5 7 -0.000000043 -0.000000887 0.000003130 6 7 0.000000002 -0.000000272 -0.000001618 7 7 -0.000000257 0.000000301 0.000003953 8 7 -0.000000083 -0.000001123 0.000005837 9 7 -0.000000378 0.000002525 -0.000000665 10 6 -0.000000037 0.000000033 0.000000146 11 6 0.000000114 -0.000000310 -0.000001643 12 6 0.000000202 -0.000001477 0.000001441 13 6 -0.000000152 0.000000432 0.000000113 14 6 -0.000000083 0.000001122 -0.000002896 15 6 0.000000218 -0.000001171 -0.000001681 16 6 0.000000299 -0.000000759 -0.000000204 17 6 -0.000000331 0.000002024 0.000000698 18 6 0.000000328 -0.000001233 -0.000001669 19 6 0.000000035 -0.000000541 -0.000000035 20 6 -0.000000333 0.000002436 0.000000590 21 6 0.000000227 -0.000001995 0.000004172 22 6 0.000000545 -0.000002920 -0.000001975 23 6 -0.000000267 0.000001127 0.000000196 24 6 0.000000181 -0.000000430 -0.000001485 25 6 -0.000000112 0.000000150 0.000005299 26 6 0.000000417 -0.000001365 -0.000001715 27 6 -0.000000133 0.000001321 -0.000001122 28 6 0.000000179 -0.000000522 -0.000001791 29 6 -0.000000090 0.000002026 -0.000000659 30 6 -0.000000051 0.000001115 -0.000001090 31 6 -0.000000675 0.000001777 -0.000000643 32 1 0.000000344 -0.000001393 -0.000002087 33 1 0.000000200 -0.000001528 0.000001503 34 1 0.000000428 -0.000002581 0.000001040 35 1 -0.000000283 0.000002108 -0.000002499 36 1 -0.000000160 0.000001612 -0.000002857 37 1 0.000000038 0.000000730 -0.000004194 38 1 -0.000000318 0.000001529 0.000001894 39 1 -0.000000609 0.000002998 0.000000885 40 1 0.000000267 -0.000001515 -0.000000379 41 1 -0.000000698 0.000003653 0.000000918 42 1 0.000000431 -0.000003064 0.000003715 43 1 0.000000837 -0.000003888 -0.000002235 44 1 -0.000000491 0.000001273 0.000006385 45 1 0.000000498 -0.000002689 -0.000002094 46 1 -0.000000344 0.000001952 -0.000000811 47 1 0.000000252 -0.000001334 -0.000001731 48 1 -0.000000606 0.000003316 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000054 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 49 DE= -4.82D-11 DEPred=-7.98D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00044 0.00185 0.00323 0.00456 Eigenvalues --- 0.00563 0.00986 0.01201 0.01388 0.01514 Eigenvalues --- 0.01802 0.01885 0.01937 0.02072 0.02086 Eigenvalues --- 0.02136 0.02143 0.02159 0.02174 0.02182 Eigenvalues --- 0.02184 0.02206 0.02214 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02459 Eigenvalues --- 0.02513 0.02562 0.02917 0.03890 0.04829 Eigenvalues --- 0.04883 0.04973 0.05515 0.05601 0.05686 Eigenvalues --- 0.05817 0.05888 0.06452 0.06662 0.07338 Eigenvalues --- 0.07506 0.08095 0.08594 0.09272 0.12369 Eigenvalues --- 0.13749 0.14806 0.15050 0.15805 0.15984 Eigenvalues --- 0.15994 0.16000 0.16003 0.16004 0.16022 Eigenvalues --- 0.16044 0.16078 0.16138 0.16804 0.16905 Eigenvalues --- 0.17824 0.18503 0.19940 0.21792 0.21911 Eigenvalues --- 0.22523 0.22622 0.23218 0.23690 0.24052 Eigenvalues --- 0.24182 0.24549 0.24734 0.24934 0.24978 Eigenvalues --- 0.25049 0.25243 0.25828 0.26567 0.26954 Eigenvalues --- 0.28163 0.28287 0.29268 0.30088 0.31941 Eigenvalues --- 0.32292 0.32722 0.33743 0.34454 0.34490 Eigenvalues --- 0.34550 0.34626 0.34792 0.35116 0.35360 Eigenvalues --- 0.35401 0.35416 0.35429 0.35476 0.35535 Eigenvalues --- 0.35609 0.35642 0.35756 0.35976 0.36025 Eigenvalues --- 0.36300 0.41365 0.42135 0.42547 0.42637 Eigenvalues --- 0.42973 0.44031 0.45359 0.45554 0.46214 Eigenvalues --- 0.46707 0.46839 0.47487 0.47641 0.47806 Eigenvalues --- 0.48632 0.48829 0.49747 0.50576 0.52006 Eigenvalues --- 0.53135 0.54213 0.56403 0.57221 0.61440 Eigenvalues --- 0.62374 0.65437 1.26397 Eigenvalue 1 is 7.65D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50670 -0.50491 -0.47380 -0.47201 -0.06484 D104 D102 D4 D111 D66 1 -0.06188 -0.06010 0.05359 0.04887 0.03474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.77106750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70825 0.20775 0.07216 0.01183 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73647 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 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0.00000 1.89124 A36 1.98255 0.00000 0.00000 -0.00000 0.00000 1.98255 A37 2.10920 -0.00000 0.00000 -0.00000 0.00000 2.10920 A38 2.19114 0.00000 -0.00000 0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04279 0.00000 0.00000 -0.00000 0.00000 2.04279 A41 2.15797 0.00000 -0.00000 0.00000 -0.00000 2.15797 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 0.00000 0.00000 2.05634 A44 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A45 2.00058 0.00000 0.00000 -0.00000 0.00000 2.00058 A46 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 0.00000 0.00000 -0.00000 0.00000 2.11059 A50 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12158 0.00000 0.00000 -0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 0.00000 -0.00000 2.09500 A54 1.92691 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D79 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D82 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13255 -0.00000 -0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D87 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.07852 -0.00000 0.00000 -0.00000 0.00000 -3.07852 D90 0.06352 -0.00000 0.00000 -0.00000 0.00000 0.06353 D91 0.06507 0.00000 0.00000 0.00000 0.00000 0.06507 D92 -3.07607 0.00000 0.00000 0.00000 0.00000 -3.07607 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D95 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D96 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D97 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D101 -3.13856 0.00000 0.00000 -0.00000 0.00000 -3.13856 D102 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D103 0.00259 -0.00000 0.00000 -0.00000 0.00000 0.00259 D104 -3.13429 -0.00000 0.00000 -0.00000 0.00000 -3.13429 D105 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D106 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D108 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D109 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13554 0.00000 -0.00000 -0.00000 -0.00000 3.13554 D112 -0.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00380 D113 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 -0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.492365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702386 2.567316 2 9 0 -3.564852 -1.123675 1.733694 3 9 0 -6.998865 -1.094732 -1.439055 4 8 0 -0.862917 0.286129 -1.253082 5 7 0 -2.130319 2.033803 0.730934 6 7 0 1.549482 -1.022088 0.232251 7 7 0 -1.827233 2.736089 -0.380893 8 7 0 -3.508314 3.733245 0.739155 9 7 0 8.649971 0.932161 -1.676147 10 6 0 -1.553556 -0.210352 -0.135652 11 6 0 -0.885177 -1.562762 0.261392 12 6 0 -1.430487 0.801080 1.026824 13 6 0 -3.029085 -0.453242 -0.475035 14 6 0 -0.803295 -2.512720 -0.934648 15 6 0 0.478635 -1.383550 0.871189 16 6 0 -3.962356 -0.893978 0.463679 17 6 0 -3.506436 -0.242237 -1.770080 18 6 0 2.650074 -0.968145 1.057084 19 6 0 -5.297375 -1.116857 0.171815 20 6 0 -4.837848 -0.452395 -2.114282 21 6 0 -3.134202 2.638712 1.382319 22 6 0 2.402175 -1.305777 2.364556 23 6 0 -5.712297 -0.886658 -1.131004 24 6 0 3.945756 -0.567257 0.491174 25 6 0 -2.683471 3.743209 -0.332712 26 6 0 5.118689 -0.564352 1.260697 27 6 0 4.019813 -0.175274 -0.853215 28 6 0 6.328872 -0.179693 0.709278 29 6 0 5.225111 0.211024 -1.416344 30 6 0 6.388951 0.211478 -0.636085 31 6 0 7.635380 0.608712 -1.209563 32 1 0 -1.527616 -2.010132 1.026096 33 1 0 -0.372798 1.031088 1.179114 34 1 0 -1.846717 0.399867 1.950829 35 1 0 -0.147290 -2.099190 -1.702065 36 1 0 -1.794229 -2.673871 -1.366769 37 1 0 -0.404504 -3.479778 -0.617665 38 1 0 -1.062266 1.240209 -1.313476 39 1 0 -2.799452 0.089402 -2.522149 40 1 0 -5.985151 -1.457707 0.936420 41 1 0 -5.196030 -0.285551 -3.123828 42 1 0 -3.547694 2.257690 2.305820 43 1 0 3.084938 -1.341280 3.201452 44 1 0 -2.703806 4.507543 -1.097519 45 1 0 5.093526 -0.869053 2.301637 46 1 0 3.113789 -0.177639 -1.448576 47 1 0 7.230034 -0.181843 1.313019 48 1 0 5.271514 0.513549 -2.457124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433091 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599220 4.267181 6.292156 0.000000 5 N 5.062673 3.610136 6.180560 2.932062 0.000000 6 N 2.560014 5.331141 8.710499 3.120467 4.809167 7 N 5.919192 4.731657 6.522321 2.773612 1.349528 8 N 7.143246 4.958022 6.343336 4.780141 2.187931 9 N 9.346074 12.847388 15.781337 9.544181 11.100555 10 C 3.852400 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.362999 2.390089 3.834857 12 C 3.660228 2.959706 6.378205 2.405261 1.448075 13 C 5.010159 2.369601 4.135215 2.417501 2.906463 14 C 3.915960 4.083588 6.375752 2.817536 5.020560 15 C 1.747120 4.142613 7.831581 3.016640 4.301699 16 C 5.223988 1.350447 3.589023 3.734494 3.464056 17 C 6.250339 3.613416 3.610179 2.744932 3.650908 18 C 2.535390 6.253582 9.967385 4.387616 5.654221 19 C 6.531335 2.332626 2.343174 4.864475 4.502167 20 C 7.396603 4.108291 2.353407 4.133662 4.648349 21 C 5.944784 3.803220 6.069133 4.199848 1.340895 22 C 1.710662 6.003046 10.143548 5.126626 5.862168 23 C 7.490729 3.588062 1.339197 4.990673 4.982617 24 C 3.975977 7.633000 11.126040 5.185946 6.613750 25 C 7.060948 5.360357 6.576648 4.014088 2.087915 26 C 4.699281 8.714382 12.425984 6.543853 7.718755 27 C 4.971958 8.069616 11.072483 4.920756 6.724111 28 C 6.073621 9.991311 13.530751 7.469248 8.744023 29 C 6.289087 9.432264 12.293539 6.090680 7.876273 30 C 6.761400 10.318754 13.475332 7.278451 8.818593 31 C 8.185795 11.709360 14.734840 8.504528 10.058095 32 H 2.767668 2.331701 6.070379 3.302922 4.099241 33 H 3.265094 3.890986 7.434964 2.590513 2.072482 34 H 3.397821 2.306582 6.345847 3.353482 2.058718 35 H 4.380768 4.943257 6.929805 2.530504 5.189750 36 H 4.785036 3.892439 5.439407 3.105135 5.164833 37 H 3.825874 4.589979 7.060363 3.846551 5.932683 38 H 5.196693 4.597405 6.380512 0.976553 2.439291 39 H 6.458753 4.491057 4.495591 2.323662 3.848504 40 H 6.934623 2.570033 2.608112 5.837136 5.205054 41 H 8.352128 5.192178 2.596815 4.754196 5.444004 42 H 5.850236 3.429469 6.097000 4.874512 2.130574 43 H 2.445817 6.813324 11.103071 6.170648 6.685324 44 H 7.995413 6.361430 7.067508 4.607972 3.129140 45 H 4.430204 8.680721 12.659765 7.032047 7.942142 46 H 4.902782 7.458289 10.154159 4.008428 6.094375 47 H 6.772693 10.844058 14.521324 8.502925 9.636603 48 H 7.112996 9.915887 12.417135 6.255611 8.201342 6 7 8 9 10 6 N 0.000000 7 N 5.089405 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709979 12.708409 0.000000 10 C 3.228485 2.969269 4.487575 10.382217 0.000000 11 C 2.494142 4.447484 5.929317 10.044787 1.559931 12 C 3.582667 2.425558 3.605234 10.437379 1.545798 13 C 4.667667 3.409566 4.385270 11.822113 1.533415 14 C 3.019801 5.376345 7.009338 10.088670 2.549938 15 C 1.298310 4.884277 6.488050 8.866914 2.553414 16 C 5.518183 4.295281 4.657600 12.922246 2.574657 17 C 5.493615 3.690527 4.701141 12.213364 2.546785 18 C 1.376430 5.986268 7.754346 6.861522 4.434791 19 C 6.847780 5.214648 5.200586 14.217662 3.864255 20 C 6.828526 4.715386 5.237303 13.565774 3.841892 21 C 6.054834 2.196944 1.323488 12.293628 3.594419 22 C 2.313933 6.462357 7.935210 7.769852 4.806121 23 C 7.389874 5.364763 5.449637 14.487237 4.329346 24 C 2.452762 6.708204 8.609238 5.392140 5.546416 25 C 6.398838 1.322783 1.352540 11.753881 4.116575 26 C 3.742520 7.863432 9.652281 4.830586 6.825977 27 C 2.828050 6.548822 8.630461 4.831355 5.619481 28 C 4.876448 8.729966 10.586888 3.509128 7.927642 29 C 4.212918 7.561988 9.660483 3.509588 6.911444 30 C 5.069137 8.599097 10.594810 2.591008 7.969429 31 C 6.463473 9.734140 11.736359 1.162633 9.287664 32 H 3.327906 4.959436 6.082095 10.933549 2.142321 33 H 2.967700 2.730573 4.162532 9.464284 2.159623 34 H 4.063205 3.300793 3.916690 11.118397 2.193561 35 H 2.789402 5.286551 7.160540 9.304921 2.828240 36 H 4.057790 5.499155 6.958745 11.053529 2.764507 37 H 3.252793 6.381005 7.968833 10.127641 3.498829 38 H 3.785299 1.921599 4.051133 9.723887 1.932036 39 H 5.266438 3.540500 4.941274 11.511527 2.708779 40 H 7.579994 6.050745 5.754964 15.057349 4.726972 41 H 7.570185 5.291767 5.824238 13.974633 4.711950 42 H 6.406078 3.226031 2.152499 12.899463 4.003574 43 H 3.357925 7.320353 8.676675 7.741389 5.825023 44 H 7.101800 2.102375 2.149452 11.917484 4.950434 45 H 4.106827 8.251663 9.879988 5.631646 7.110413 46 H 2.446494 5.834678 7.995839 5.650907 4.848603 47 H 5.843179 9.665286 11.444184 3.491753 8.902298 48 H 4.841945 7.722864 9.882713 3.492726 7.245332 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067056 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486441 17 C 3.569546 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447702 5.904689 4.275332 2.218617 19 C 4.435577 4.400266 2.450294 4.834196 5.824306 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895608 2.530991 3.608461 6.110541 5.430695 22 C 3.911013 4.573584 6.187784 4.755680 2.436432 23 C 5.069218 5.083166 2.796028 5.175029 6.525589 24 C 4.937787 5.573442 7.042369 5.326470 3.582132 25 C 5.633840 3.474828 4.213064 6.560033 6.142634 26 C 6.167806 6.694087 8.331346 6.609506 4.727885 27 C 5.217892 5.847528 7.064506 5.360285 4.119883 28 C 7.359074 7.827541 9.436566 7.682012 5.975010 29 C 6.580025 7.114367 8.334210 6.632683 5.504952 30 C 7.540977 8.016016 9.442838 7.696674 6.304587 31 C 8.915093 9.339613 10.742350 9.001675 7.714767 32 H 1.094368 2.812890 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148722 2.578805 34 H 2.762367 1.089956 2.830301 4.230587 3.123054 35 H 2.165038 4.183896 3.538289 1.090999 2.743274 36 H 2.170679 4.235195 2.692815 1.093000 3.440828 37 H 2.163039 4.699226 4.008577 1.093030 2.718601 38 H 3.219971 2.409445 2.727478 3.780879 3.745830 39 H 3.760611 3.869853 2.130228 3.643603 4.942691 40 H 5.145526 5.084806 3.426292 5.609418 6.464541 41 H 5.628005 5.708590 3.426351 5.389704 7.026207 42 H 5.085719 2.870560 3.918069 6.386640 5.614992 43 H 4.945182 5.450485 7.189329 5.796374 3.496388 44 H 6.480945 4.457807 5.010257 7.274789 6.979163 45 H 6.355212 6.853995 8.594162 6.924426 4.858818 46 H 4.564459 5.266493 6.225644 4.589147 3.712084 47 H 8.298765 8.720818 10.417308 8.661372 6.871732 48 H 7.043169 7.558927 8.588556 6.955540 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813399 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742945 4.286729 6.824445 4.499881 4.968256 22 C 6.655086 7.289583 1.372928 8.007925 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794490 1.469611 9.264962 9.162603 25 C 4.875786 4.315910 7.250868 5.541415 5.041669 26 C 9.121912 9.147794 2.509695 10.487388 10.513594 27 C 8.121932 7.582186 2.480740 9.420576 8.951271 28 C 10.318910 10.143195 3.778383 11.676333 11.521393 29 C 9.442726 8.750456 3.760199 10.724189 10.108926 30 C 10.468098 9.970481 4.270543 11.789291 11.343140 31 C 11.813776 11.188313 5.698898 13.120287 12.550932 32 H 2.736800 3.854838 4.305786 3.967218 4.821427 33 H 4.135536 4.487626 3.626235 5.466239 5.743157 34 H 2.891640 4.124576 4.784492 4.168019 5.118432 35 H 4.549474 3.838848 4.088692 5.567744 4.988306 36 H 3.349528 3.001192 5.341946 4.130807 3.841529 37 H 4.529236 4.629439 4.294593 5.490615 5.573101 38 H 4.015415 2.894841 4.927255 5.069319 4.214406 39 H 3.351799 1.084167 6.605048 3.866798 2.148245 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674023 4.781664 7.097724 4.359235 5.342880 43 H 7.573628 8.328880 2.219607 8.915842 9.582155 44 H 5.761746 4.863843 7.955469 6.322316 5.494445 45 H 9.240548 9.535782 2.743937 10.609824 10.876863 46 H 7.364897 6.628342 2.668008 8.617162 7.984184 47 H 11.247138 11.170539 4.654010 12.613983 12.548043 48 H 9.786551 8.837174 4.627853 11.012309 10.161190 21 22 23 24 25 21 C 0.000000 22 C 6.868425 0.000000 23 C 5.039008 8.845296 0.000000 24 C 7.822927 2.537245 9.798544 0.000000 25 C 2.089115 7.657108 5.589877 7.950193 0.000000 26 C 8.853509 3.024510 11.096592 1.402835 9.053603 27 C 8.006002 3.774763 9.762028 1.402326 7.781995 28 C 9.896775 4.407602 12.201482 2.424256 9.884191 29 C 9.143538 4.956294 10.996054 2.425097 8.729047 30 C 10.032740 5.215390 12.161046 2.801133 9.740329 31 C 11.261556 6.620122 13.431410 4.229507 10.820010 32 H 4.931508 4.210802 4.840127 5.685581 6.023562 33 H 3.201734 3.816633 6.125736 4.655951 3.870455 34 H 2.644475 4.597116 5.108380 6.051336 4.134326 35 H 6.393964 4.864841 5.724128 4.889800 6.514673 36 H 6.129971 5.779643 4.312884 6.390399 6.560407 37 H 6.991932 4.636526 5.929624 5.351361 7.579342 38 H 3.676417 5.657942 5.116605 5.621742 3.139302 39 H 4.675030 7.272093 3.372335 7.416816 4.261149 40 H 5.010727 8.509400 2.162125 9.980684 6.289778 41 H 5.753939 9.428465 2.144576 9.834626 5.507649 42 H 1.081207 6.935611 5.136555 8.211277 3.148889 43 H 7.604426 1.080658 9.816731 2.947156 8.462677 44 H 3.134863 8.476537 6.176532 8.514353 1.081457 45 H 8.991390 2.727280 11.337952 2.164771 9.417773 46 H 7.415066 4.039686 8.860212 2.146300 7.087061 47 H 10.741403 5.067265 13.189918 3.407412 10.788515 48 H 9.482283 5.898444 11.151828 3.408553 8.844524 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451631 2.451593 1.428375 32 H 6.805783 6.137791 8.073121 7.516539 8.388709 33 H 5.719136 4.988056 6.826354 6.224587 7.048969 34 H 7.065612 6.527605 8.289607 7.834811 8.634457 35 H 6.234117 4.667627 7.172148 5.855033 7.014125 36 H 7.690389 6.349001 8.747323 7.589216 8.707673 37 H 6.521780 5.527189 7.615096 6.778825 7.731542 38 H 6.934480 5.295560 7.793367 6.371884 7.552336 39 H 8.799675 7.025509 9.687148 8.101309 9.380773 40 H 11.144438 10.244351 12.382248 11.575410 12.584806 41 H 11.211388 9.492082 12.146081 10.571768 11.859498 42 H 9.174007 8.553712 10.297395 9.747074 10.563083 43 H 2.916554 4.321330 4.252449 5.321093 5.296627 44 H 9.616482 8.197286 10.335568 9.023826 10.067141 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367502 3.256692 0.000000 34 H 9.997092 2.600972 1.779444 0.000000 35 H 8.255013 3.058773 4.260362 4.740988 0.000000 36 H 9.985869 2.497486 4.714733 4.522950 1.776257 37 H 9.039128 2.474508 4.855650 4.871220 1.774290 38 H 8.721160 4.031732 2.594629 3.460812 3.484216 39 H 10.529876 4.314586 4.524906 4.583844 3.535030 40 H 13.942531 4.492531 6.144225 4.648251 6.438456 41 H 13.004200 5.801147 6.596394 6.118810 5.549818 42 H 11.837998 4.892108 3.585246 2.543786 6.827027 43 H 6.630689 5.143461 4.655527 5.377441 5.921672 44 H 11.050439 6.955088 4.764702 5.186523 7.109864 45 H 4.579665 6.838757 5.895024 7.064008 6.708876 46 H 4.595678 5.569980 4.530129 6.041199 3.793580 47 H 2.674453 8.951056 7.700142 9.117708 8.197064 48 H 2.674571 8.045492 6.734116 8.373301 6.062998 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816127 0.000000 39 H 3.159281 4.701264 2.408955 0.000000 40 H 4.934325 6.135761 6.047774 4.950143 0.000000 41 H 4.512602 6.280339 4.763752 2.499239 4.299101 42 H 6.393970 7.165539 4.506876 5.345150 4.649799 43 H 6.815476 5.597771 6.651914 8.332618 9.349355 44 H 7.243792 8.325523 3.662890 4.643133 7.105514 45 H 8.009728 6.750300 7.443911 9.299821 11.177988 46 H 5.506951 4.896215 4.412254 6.015837 9.493023 47 H 9.738008 8.537570 8.813793 10.741168 13.281972 48 H 7.827722 7.179655 6.477092 8.082365 11.921178 41 42 43 44 45 41 H 0.000000 42 H 6.218213 0.000000 43 H 10.473690 7.599116 0.000000 44 H 5.769824 4.166138 9.284365 0.000000 45 H 11.646936 9.189518 2.251020 10.062825 0.000000 46 H 8.477689 8.025066 4.793502 7.477873 4.296686 47 H 13.194827 11.094882 4.700244 11.246431 2.452405 48 H 10.519151 10.173795 6.343578 9.022540 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8005215139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2255 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003261 -0.000002159 2 9 0.000000440 -0.000002383 -0.000000550 3 9 -0.000000233 0.000001454 0.000000294 4 8 -0.000000286 0.000001483 0.000000640 5 7 0.000000110 -0.000001153 0.000003152 6 7 0.000000155 -0.000000224 -0.000001493 7 7 -0.000000209 0.000000374 0.000004051 8 7 -0.000000033 -0.000001101 0.000005504 9 7 -0.000000427 0.000002524 -0.000000643 10 6 -0.000000004 0.000000112 0.000000229 11 6 0.000000150 -0.000000435 -0.000001656 12 6 0.000000177 -0.000001337 0.000001428 13 6 -0.000000052 0.000000396 0.000000319 14 6 -0.000000080 0.000001107 -0.000002872 15 6 0.000000298 -0.000001057 -0.000001774 16 6 0.000000044 -0.000000837 -0.000000096 17 6 -0.000000417 0.000002043 0.000000511 18 6 0.000000262 -0.000001227 -0.000001706 19 6 0.000000142 -0.000000480 -0.000000176 20 6 -0.000000535 0.000002382 0.000000632 21 6 0.000000209 -0.000001915 0.000004084 22 6 0.000000628 -0.000002876 -0.000002135 23 6 -0.000000169 0.000001107 0.000000342 24 6 0.000000105 -0.000000462 -0.000001481 25 6 -0.000000317 0.000000304 0.000005486 26 6 0.000000232 -0.000001381 -0.000001741 27 6 -0.000000217 0.000001228 -0.000000948 28 6 0.000000170 -0.000000642 -0.000001403 29 6 -0.000000452 0.000002021 -0.000000847 30 6 -0.000000178 0.000001093 -0.000001048 31 6 -0.000000131 0.000001928 -0.000000888 32 1 0.000000314 -0.000001395 -0.000002080 33 1 0.000000222 -0.000001547 0.000001496 34 1 0.000000410 -0.000002583 0.000001018 35 1 -0.000000269 0.000002122 -0.000002511 36 1 -0.000000182 0.000001611 -0.000002868 37 1 0.000000033 0.000000738 -0.000004189 38 1 -0.000000367 0.000001603 0.000001932 39 1 -0.000000537 0.000003036 0.000000825 40 1 0.000000296 -0.000001497 -0.000000406 41 1 -0.000000676 0.000003665 0.000000906 42 1 0.000000378 -0.000003136 0.000003778 43 1 0.000000766 -0.000003924 -0.000002286 44 1 -0.000000464 0.000001206 0.000006427 45 1 0.000000563 -0.000002675 -0.000002135 46 1 -0.000000294 0.000001962 -0.000000801 47 1 0.000000328 -0.000001321 -0.000001725 48 1 -0.000000563 0.000003351 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006427 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= -2.64D-11 DEPred=-4.49D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00004 0.00106 0.00156 0.00321 0.00473 Eigenvalues --- 0.00554 0.00995 0.01219 0.01378 0.01512 Eigenvalues --- 0.01801 0.01886 0.01947 0.02073 0.02088 Eigenvalues --- 0.02136 0.02143 0.02158 0.02174 0.02182 Eigenvalues --- 0.02184 0.02207 0.02214 0.02217 0.02239 Eigenvalues --- 0.02248 0.02268 0.02277 0.02293 0.02459 Eigenvalues --- 0.02513 0.02551 0.02903 0.03870 0.04772 Eigenvalues --- 0.04880 0.04951 0.05502 0.05586 0.05688 Eigenvalues --- 0.05766 0.05878 0.06442 0.06662 0.07328 Eigenvalues --- 0.07465 0.08082 0.08642 0.09293 0.12290 Eigenvalues --- 0.13066 0.14637 0.15091 0.15869 0.15976 Eigenvalues --- 0.15993 0.16000 0.16003 0.16003 0.16021 Eigenvalues --- 0.16048 0.16074 0.16137 0.16825 0.16891 Eigenvalues --- 0.17850 0.18560 0.19724 0.21751 0.21883 Eigenvalues --- 0.22462 0.22597 0.23194 0.23640 0.24085 Eigenvalues --- 0.24192 0.24470 0.24756 0.24903 0.24992 Eigenvalues --- 0.25057 0.25339 0.25826 0.26547 0.26949 Eigenvalues --- 0.28218 0.28475 0.29289 0.30228 0.32008 Eigenvalues --- 0.32158 0.32706 0.33814 0.34455 0.34488 Eigenvalues --- 0.34548 0.34593 0.34801 0.35112 0.35326 Eigenvalues --- 0.35401 0.35411 0.35427 0.35479 0.35542 Eigenvalues --- 0.35611 0.35636 0.35792 0.35966 0.36013 Eigenvalues --- 0.36365 0.41304 0.42018 0.42370 0.42648 Eigenvalues --- 0.42938 0.43786 0.45274 0.45542 0.46333 Eigenvalues --- 0.46715 0.46832 0.47510 0.47596 0.47789 Eigenvalues --- 0.48674 0.48834 0.49709 0.50768 0.51961 Eigenvalues --- 0.53087 0.54221 0.56291 0.57286 0.61434 Eigenvalues --- 0.62200 0.65486 1.26236 Eigenvalue 1 is 4.02D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50782 -0.50717 -0.47501 -0.47436 -0.06412 D104 D102 D4 D111 D65 1 -0.06400 -0.06336 0.05292 0.04986 0.03338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.10243582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 -0.00000 0.00000 0.00000 0.00000 1.86944 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 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2.10668 A59 2.25430 -0.00000 0.00000 -0.00000 -0.00000 2.25429 A60 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 0.00000 0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 -0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 -0.00000 0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A77 2.09316 -0.00000 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-0.00000 3.13895 D120 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D121 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00098 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.587324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750529 -1.702369 2.567333 2 9 0 -3.564854 -1.123664 1.733702 3 9 0 -6.998862 -1.094736 -1.439052 4 8 0 -0.862912 0.286118 -1.253078 5 7 0 -2.130317 2.033808 0.730918 6 7 0 1.549483 -1.022088 0.232261 7 7 0 -1.827210 2.736093 -0.380903 8 7 0 -3.508335 3.733232 0.739094 9 7 0 8.649964 0.932176 -1.676151 10 6 0 -1.553554 -0.210355 -0.135645 11 6 0 -0.885176 -1.562761 0.261410 12 6 0 -1.430488 0.801087 1.026823 13 6 0 -3.029082 -0.453245 -0.475029 14 6 0 -0.803297 -2.512730 -0.934621 15 6 0 0.478637 -1.383545 0.871204 16 6 0 -3.962356 -0.893975 0.463686 17 6 0 -3.506431 -0.242248 -1.770077 18 6 0 2.650076 -0.968143 1.057090 19 6 0 -5.297374 -1.116854 0.171821 20 6 0 -4.837843 -0.452405 -2.114279 21 6 0 -3.134228 2.638706 1.382272 22 6 0 2.402181 -1.305765 2.364565 23 6 0 -5.712293 -0.886663 -1.131000 24 6 0 3.945757 -0.567257 0.491176 25 6 0 -2.683462 3.743203 -0.332750 26 6 0 5.118708 -0.564447 1.260669 27 6 0 4.019792 -0.175178 -0.853187 28 6 0 6.328889 -0.179783 0.709249 29 6 0 5.225088 0.211124 -1.416317 30 6 0 6.388947 0.211485 -0.636087 31 6 0 7.635374 0.608724 -1.209567 32 1 0 -1.527615 -2.010124 1.026119 33 1 0 -0.372799 1.031097 1.179114 34 1 0 -1.846721 0.399883 1.950830 35 1 0 -0.147295 -2.099205 -1.702043 36 1 0 -1.794232 -2.673886 -1.366738 37 1 0 -0.404503 -3.479785 -0.617631 38 1 0 -1.062250 1.240200 -1.313474 39 1 0 -2.799446 0.089388 -2.522146 40 1 0 -5.985151 -1.457698 0.936426 41 1 0 -5.196023 -0.285567 -3.123827 42 1 0 -3.547741 2.257683 2.305764 43 1 0 3.084946 -1.341255 3.201461 44 1 0 -2.703784 4.507534 -1.097560 45 1 0 5.093562 -0.869233 2.301584 46 1 0 3.113753 -0.177473 -1.448526 47 1 0 7.230067 -0.182007 1.312966 48 1 0 5.271474 0.513724 -2.457076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744907 4.675427 0.000000 4 O 4.599218 4.267180 6.292156 0.000000 5 N 5.062678 3.610138 6.180557 2.932060 0.000000 6 N 2.560014 5.331142 8.710497 3.120462 4.809167 7 N 5.919187 4.731669 6.522340 2.773615 1.349528 8 N 7.143258 4.958012 6.343294 4.780126 2.187931 9 N 9.346072 12.847387 15.781329 9.544171 11.100543 10 C 3.852401 2.893773 5.668543 1.404324 2.473833 11 C 2.830601 3.088871 6.363000 2.390089 3.834856 12 C 3.660232 2.959707 6.378203 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417500 2.906462 14 C 3.915959 4.083583 6.375750 2.817537 5.020559 15 C 1.747120 4.142615 7.831582 3.016637 4.301700 16 C 5.223994 1.350447 3.589023 3.734494 3.464057 17 C 6.250343 3.613416 3.610179 2.744931 3.650903 18 C 2.535390 6.253586 9.967385 4.387611 5.654224 19 C 6.531342 2.332626 2.343174 4.864475 4.502167 20 C 7.396607 4.108291 2.353407 4.133662 4.648344 21 C 5.944799 3.803206 6.069091 4.199835 1.340895 22 C 1.710663 6.003054 10.143552 5.126623 5.862174 23 C 7.490735 3.588062 1.339198 4.990672 4.982613 24 C 3.975977 7.633003 11.126036 5.185939 6.613750 25 C 7.060951 5.360361 6.576643 4.014080 2.087915 26 C 4.699280 8.714398 12.425989 6.543865 7.718804 27 C 4.971956 8.069602 11.072468 4.920722 6.724050 28 C 6.073619 9.991325 13.530754 7.469257 8.744063 29 C 6.289086 9.432250 12.293524 6.090650 7.876216 30 C 6.761398 10.318754 13.475326 7.278442 8.818585 31 C 8.185793 11.709360 14.734833 8.504519 10.058085 32 H 2.767669 2.331700 6.070383 3.302922 4.099241 33 H 3.265097 3.890986 7.434962 2.590513 2.072481 34 H 3.397830 2.306582 6.345845 3.353483 2.058718 35 H 4.380769 4.943251 6.929798 2.530503 5.189747 36 H 4.785035 3.892431 5.439404 3.105141 5.164833 37 H 3.825872 4.589977 7.060365 3.846551 5.932682 38 H 5.196685 4.597408 6.380521 0.976553 2.439287 39 H 6.458755 4.491057 4.495591 2.323661 3.848497 40 H 6.934631 2.570032 2.608112 5.837136 5.205054 41 H 8.352132 5.192178 2.596815 4.754196 5.443998 42 H 5.850261 3.429440 6.096934 4.874498 2.130575 43 H 2.445818 6.813333 11.103077 6.170644 6.685327 44 H 7.995412 6.361437 7.067513 4.607966 3.129140 45 H 4.430200 8.680748 12.659776 7.032072 7.942233 46 H 4.902781 7.458261 10.154135 4.008365 6.094261 47 H 6.772692 10.844079 14.521333 8.502943 9.636670 48 H 7.112995 9.915864 12.417112 6.255566 8.201249 6 7 8 9 10 6 N 0.000000 7 N 5.089396 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607761 10.709947 12.708406 0.000000 10 C 3.228483 2.969275 4.487562 10.382212 0.000000 11 C 2.494141 4.447487 5.929307 10.044788 1.559931 12 C 3.582669 2.425557 3.605233 10.437374 1.545798 13 C 4.667665 3.409580 4.385245 11.822107 1.533415 14 C 3.019801 5.376351 7.009322 10.088676 2.549937 15 C 1.298310 4.884273 6.488051 8.866914 2.553413 16 C 5.518182 4.295297 4.657578 12.922242 2.574657 17 C 5.493612 3.690542 4.701104 12.213355 2.546785 18 C 1.376430 5.986257 7.754358 6.861522 4.434790 19 C 6.847779 5.214666 5.200557 14.217657 3.864255 20 C 6.828522 4.715404 5.237260 13.565765 3.841892 21 C 6.054839 2.196944 1.323488 12.293632 3.594405 22 C 2.313933 6.462349 7.935228 7.769849 4.806123 23 C 7.389872 5.364781 5.449597 14.487229 4.329346 24 C 2.452761 6.708188 8.609248 5.392140 5.546413 25 C 6.398832 1.322783 1.352540 11.753857 4.116571 26 C 3.742517 7.863466 9.652355 4.830586 6.825991 27 C 2.828053 6.548739 8.630395 4.831356 5.619456 28 C 4.876446 8.729990 10.586952 3.509128 7.927654 29 C 4.212920 7.561908 9.660420 3.509588 6.911421 30 C 5.069137 8.599070 10.594811 2.591009 7.969424 31 C 6.463473 9.734109 11.736357 1.162633 9.287658 32 H 3.327906 4.959441 6.082086 10.933550 2.142321 33 H 2.967703 2.730563 4.162540 9.464280 2.159623 34 H 4.063210 3.300793 3.916692 11.118396 2.193562 35 H 2.789403 5.286553 7.160521 9.304929 2.828237 36 H 4.057790 5.499167 6.958724 11.053536 2.764508 37 H 3.252791 6.381009 7.968820 10.127647 3.498829 38 H 3.785286 1.921601 4.051120 9.723864 1.932037 39 H 5.266433 3.540511 4.941236 11.511515 2.708779 40 H 7.579994 6.050762 5.754938 15.057346 4.726971 41 H 7.570181 5.291783 5.824191 13.974621 4.711950 42 H 6.406090 3.226032 2.152499 12.899482 4.003557 43 H 3.357925 7.320340 8.676694 7.741383 5.825023 44 H 7.101790 2.102375 2.149452 11.917448 4.950433 45 H 4.106819 8.251739 9.880116 5.631648 7.110440 46 H 2.446500 5.834536 7.995708 5.650908 4.848556 47 H 5.843176 9.665339 11.444287 3.491752 8.902319 48 H 4.841949 7.722741 9.882600 3.492727 7.245298 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815139 4.486442 17 C 3.569548 3.636033 1.396256 3.627673 4.915250 18 C 3.672150 4.447706 5.904688 4.275330 2.218617 19 C 4.435577 4.400265 2.450294 4.834192 5.824308 20 C 4.743455 4.800816 2.441057 4.681249 6.168070 21 C 4.895599 2.530991 3.608433 6.110526 5.430698 22 C 3.911014 4.573591 6.187787 4.755679 2.436432 23 C 5.069218 5.083164 2.796028 5.175027 6.525590 24 C 4.937786 5.573445 7.042366 5.326468 3.582131 25 C 5.633836 3.474827 4.213060 6.560028 6.142631 26 C 6.167802 6.694127 8.331357 6.609482 4.727882 27 C 5.217895 5.847485 7.064485 5.360313 4.119885 28 C 7.359071 7.827573 9.436574 7.681994 5.975008 29 C 6.580027 7.114328 8.334190 6.632709 5.504954 30 C 7.540976 8.016013 9.442832 7.696677 6.304587 31 C 8.915094 9.339609 10.742344 9.001679 7.714767 32 H 1.094368 2.812889 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762368 1.089956 2.830300 4.230588 3.123059 35 H 2.165038 4.183896 3.538283 1.090999 2.743275 36 H 2.170679 4.235196 2.692814 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219970 2.409441 2.727484 3.780882 3.745822 39 H 3.760613 3.869850 2.130228 3.643606 4.942690 40 H 5.145525 5.084805 3.426292 5.609414 6.464542 41 H 5.628007 5.708587 3.426351 5.389706 7.026208 42 H 5.085708 2.870561 3.918029 6.386619 5.614999 43 H 4.945183 5.450489 7.189331 5.796374 3.496389 44 H 6.480943 4.457806 5.010259 7.274786 6.979158 45 H 6.355202 6.854065 8.594182 6.924380 4.858810 46 H 4.564466 5.266409 6.225606 4.589205 3.712088 47 H 8.298761 8.720870 10.417324 8.661342 6.871729 48 H 7.043174 7.558864 8.588525 6.955583 6.135826 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813397 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148159 2.424648 0.000000 21 C 3.742918 4.286692 6.824461 4.499847 4.968214 22 C 6.655092 7.289584 1.372928 8.007931 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914906 7.794484 1.469611 9.264961 9.162598 25 C 4.875787 4.315901 7.250866 5.541415 5.041660 26 C 9.121924 9.147801 2.509693 10.487398 10.513598 27 C 8.121915 7.582164 2.480740 9.420561 8.951251 28 C 10.318919 10.143199 3.778382 11.676340 11.521395 29 C 9.442710 8.750434 3.760199 10.724174 10.108907 30 C 10.468095 9.970472 4.270542 11.789288 11.343131 31 C 11.813772 11.188304 5.698898 13.120283 12.550922 32 H 2.736802 3.854843 4.305785 3.967221 4.821431 33 H 4.135536 4.487625 3.626241 5.466239 5.743155 34 H 2.891640 4.124575 4.784501 4.168018 5.118430 35 H 4.549467 3.838843 4.088692 5.567737 4.988300 36 H 3.349522 3.001196 5.341945 4.130801 3.841532 37 H 4.529235 4.629442 4.294589 5.490616 5.573104 38 H 4.015421 2.894850 4.927242 5.069327 4.214416 39 H 3.351799 1.084167 6.605043 3.866798 2.148246 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.673977 4.781614 7.097751 4.359177 5.342820 43 H 7.573634 8.328881 2.219606 8.915849 9.582157 44 H 5.761752 4.863841 7.955462 6.322323 5.494445 45 H 9.240570 9.535796 2.743934 10.609842 10.876874 46 H 7.364866 6.628305 2.668008 8.617135 7.984153 47 H 11.247156 11.170549 4.654009 12.613997 12.548051 48 H 9.786525 8.837142 4.627853 11.012285 10.161162 21 22 23 24 25 21 C 0.000000 22 C 6.868448 0.000000 23 C 5.038966 8.845299 0.000000 24 C 7.822942 2.537244 9.798541 0.000000 25 C 2.089115 7.657111 5.589872 7.950186 0.000000 26 C 8.853583 3.024509 11.096598 1.402834 9.053656 27 C 8.005949 3.774761 9.762011 1.402326 7.781913 28 C 9.896839 4.407600 12.201486 2.424255 9.884233 29 C 9.143490 4.956291 10.996037 2.425096 8.728966 30 C 10.032748 5.215387 12.161040 2.801132 9.740311 31 C 11.261562 6.620120 13.431402 4.229507 10.819988 32 H 4.931498 4.210803 4.840130 5.685581 6.023560 33 H 3.201744 3.816639 6.125734 4.655955 3.870454 34 H 2.644477 4.597127 5.108378 6.051342 4.134327 35 H 6.393948 4.864841 5.724121 4.889800 6.514663 36 H 6.129949 5.779642 4.312882 6.390399 6.560403 37 H 6.991919 4.636522 5.929626 5.351358 7.579338 38 H 3.676405 5.657932 5.116614 5.621725 3.139295 39 H 4.674996 7.272092 3.372335 7.416808 4.261135 40 H 5.010696 8.509407 2.162126 9.980684 6.289780 41 H 5.753894 9.428466 2.144576 9.834619 5.507636 42 H 1.081207 6.935646 5.136491 8.211304 3.148889 43 H 7.604450 1.080658 9.816735 2.947154 8.462676 44 H 3.134863 8.476534 6.176536 8.514340 1.081457 45 H 8.991512 2.727280 11.337965 2.164770 9.417876 46 H 7.414954 4.039684 8.860184 2.146300 7.086915 47 H 10.741501 5.067265 13.189928 3.407412 10.788592 48 H 9.482192 5.898441 11.151802 3.408553 8.844394 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805778 6.137796 8.073117 7.516544 8.388709 33 H 5.719184 4.988006 6.826392 6.224544 7.048967 34 H 7.065653 6.527570 8.289640 7.834780 8.634458 35 H 6.234095 4.667660 7.172132 5.855062 7.014130 36 H 7.690367 6.349027 8.747306 7.589241 8.707677 37 H 6.521738 5.527232 7.615064 6.778864 7.731545 38 H 6.934494 5.295499 7.793376 6.371828 7.552314 39 H 8.799679 7.025483 9.687150 8.101284 9.380762 40 H 11.144448 10.244338 12.382256 11.575397 12.584804 41 H 11.211390 9.492062 12.146081 10.571748 11.859488 42 H 9.174093 8.553674 10.297472 9.747041 10.563105 43 H 2.916555 4.321324 4.252447 5.321086 5.296622 44 H 9.616529 8.197194 10.335603 9.023733 10.067113 45 H 1.084911 3.404009 2.130002 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367499 3.256690 0.000000 34 H 9.997092 2.600972 1.779444 0.000000 35 H 8.255019 3.058772 4.260365 4.740988 0.000000 36 H 9.985875 2.497485 4.714735 4.522949 1.776257 37 H 9.039132 2.474509 4.855651 4.871222 1.774290 38 H 8.721137 4.031732 2.594621 3.460810 3.484215 39 H 10.529864 4.314591 4.524904 4.583842 3.535027 40 H 13.942528 4.492532 6.144224 4.648250 6.438449 41 H 13.004188 5.801153 6.596392 6.118808 5.549812 42 H 11.838018 4.892093 3.585263 2.543790 6.827007 43 H 6.630684 5.143464 4.655529 5.377451 5.921674 44 H 11.050406 6.955089 4.764698 5.186524 7.109855 45 H 4.579667 6.838744 5.895108 7.064078 6.708833 46 H 4.595678 5.569990 4.530031 6.041131 3.793648 47 H 2.674453 8.951050 7.700203 9.117760 8.197036 48 H 2.674571 8.045500 6.734046 8.373248 6.063046 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982299 4.816127 0.000000 39 H 3.159289 4.701268 2.408964 0.000000 40 H 4.934317 6.135761 6.047781 4.950144 0.000000 41 H 4.512607 6.280343 4.763761 2.499239 4.299101 42 H 6.393938 7.165523 4.506863 5.345107 4.649743 43 H 6.815477 5.597770 6.651901 8.332616 9.349364 44 H 7.243793 8.325520 3.662885 4.643126 7.105523 45 H 8.009685 6.750223 7.443949 9.299833 11.178006 46 H 5.507003 4.896303 4.412147 6.015796 9.493000 47 H 9.737980 8.537518 8.813818 10.741177 13.281987 48 H 7.827764 7.179720 6.477010 8.082329 11.921157 41 42 43 44 45 41 H 0.000000 42 H 6.218152 0.000000 43 H 10.473691 7.599156 0.000000 44 H 5.769821 4.166138 9.284359 0.000000 45 H 11.646945 9.189653 2.251026 10.062923 0.000000 46 H 8.477659 8.024972 4.793496 7.477714 4.296685 47 H 13.194832 11.094994 4.700244 11.246504 2.452407 48 H 10.519122 10.173720 6.343571 9.022392 4.958737 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758359 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014387773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2827 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3310 548. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 -0.000003329 -0.000002109 2 9 0.000000444 -0.000002419 -0.000000400 3 9 -0.000000120 0.000001455 0.000000345 4 8 -0.000000261 0.000001405 0.000000778 5 7 -0.000000034 -0.000001260 0.000003191 6 7 -0.000000015 -0.000000192 -0.000001644 7 7 -0.000000156 0.000000476 0.000003367 8 7 0.000000092 -0.000001488 0.000005796 9 7 -0.000000359 0.000002568 -0.000000753 10 6 0.000000025 0.000000189 -0.000000129 11 6 0.000000098 -0.000000518 -0.000001600 12 6 0.000000394 -0.000001589 0.000001642 13 6 -0.000000019 0.000000501 0.000000210 14 6 -0.000000046 0.000001109 -0.000002915 15 6 0.000000254 -0.000001052 -0.000001807 16 6 0.000000111 -0.000000791 -0.000000179 17 6 -0.000000497 0.000002011 0.000000515 18 6 0.000000328 -0.000001297 -0.000001656 19 6 0.000000194 -0.000000549 0.000000113 20 6 -0.000000219 0.000002469 0.000000644 21 6 -0.000000243 -0.000001275 0.000004334 22 6 0.000000372 -0.000002870 -0.000002001 23 6 -0.000000527 0.000001126 -0.000000004 24 6 0.000000148 -0.000000451 -0.000001422 25 6 -0.000000260 0.000000319 0.000005686 26 6 0.000000444 -0.000001297 -0.000001611 27 6 -0.000000088 0.000001266 -0.000001317 28 6 0.000000250 -0.000000590 -0.000001474 29 6 -0.000000255 0.000002008 -0.000000804 30 6 -0.000000193 0.000001145 -0.000001218 31 6 -0.000000499 0.000001761 -0.000000524 32 1 0.000000338 -0.000001324 -0.000002120 33 1 0.000000246 -0.000001497 0.000001533 34 1 0.000000369 -0.000002598 0.000001029 35 1 -0.000000276 0.000002107 -0.000002507 36 1 -0.000000137 0.000001632 -0.000002835 37 1 0.000000011 0.000000765 -0.000004167 38 1 -0.000000444 0.000001593 0.000001931 39 1 -0.000000591 0.000003005 0.000000879 40 1 0.000000220 -0.000001520 -0.000000387 41 1 -0.000000703 0.000003649 0.000000919 42 1 0.000000507 -0.000003166 0.000003609 43 1 0.000000751 -0.000003905 -0.000002254 44 1 -0.000000423 0.000001161 0.000006397 45 1 0.000000661 -0.000002649 -0.000002181 46 1 -0.000000358 0.000001905 -0.000000755 47 1 0.000000272 -0.000001308 -0.000001737 48 1 -0.000000585 0.000003312 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000089 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 51 DE= 2.27D-11 DEPred=-7.59D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00085 0.00212 0.00286 0.00521 Eigenvalues --- 0.00578 0.00968 0.01076 0.01410 0.01524 Eigenvalues --- 0.01799 0.01860 0.01904 0.02073 0.02088 Eigenvalues --- 0.02136 0.02143 0.02171 0.02179 0.02183 Eigenvalues --- 0.02185 0.02209 0.02216 0.02219 0.02239 Eigenvalues --- 0.02248 0.02270 0.02278 0.02294 0.02454 Eigenvalues --- 0.02507 0.02557 0.02915 0.03880 0.04893 Eigenvalues --- 0.04920 0.05082 0.05315 0.05573 0.05681 Eigenvalues --- 0.05697 0.05920 0.06404 0.06685 0.07271 Eigenvalues --- 0.07515 0.08119 0.08701 0.09186 0.11392 Eigenvalues --- 0.13016 0.15169 0.15570 0.15959 0.15993 Eigenvalues --- 0.15999 0.16003 0.16004 0.16016 0.16043 Eigenvalues --- 0.16057 0.16089 0.16460 0.16783 0.17078 Eigenvalues --- 0.18181 0.18562 0.21229 0.21705 0.21937 Eigenvalues --- 0.22368 0.22593 0.23435 0.23913 0.24121 Eigenvalues --- 0.24168 0.24566 0.24736 0.24903 0.24989 Eigenvalues --- 0.25115 0.25885 0.26114 0.26287 0.26856 Eigenvalues --- 0.27829 0.28471 0.29440 0.30353 0.31899 Eigenvalues --- 0.32528 0.32706 0.34098 0.34452 0.34488 Eigenvalues --- 0.34556 0.34679 0.34917 0.35065 0.35377 Eigenvalues --- 0.35407 0.35412 0.35462 0.35507 0.35559 Eigenvalues --- 0.35603 0.35745 0.35822 0.35913 0.36460 Eigenvalues --- 0.37262 0.41362 0.41870 0.42143 0.42607 Eigenvalues --- 0.43196 0.44002 0.45335 0.45569 0.46553 Eigenvalues --- 0.46792 0.47060 0.47599 0.47661 0.47995 Eigenvalues --- 0.48500 0.48949 0.49274 0.51761 0.52540 Eigenvalues --- 0.53531 0.55098 0.57011 0.59420 0.61506 Eigenvalues --- 0.62852 0.65831 1.26756 Eigenvalue 1 is 3.37D-06 Eigenvector: D91 D92 D89 D90 D14 1 -0.45984 -0.45396 -0.43188 -0.42600 -0.19768 D15 D13 D19 D18 D8 1 -0.19354 -0.19042 0.13037 0.10481 -0.09261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.91807298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.09672 1.09672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.932882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750530 -1.702417 2.567311 2 9 0 -3.564852 -1.123675 1.733703 3 9 0 -6.998876 -1.094706 -1.439034 4 8 0 -0.862922 0.286114 -1.253087 5 7 0 -2.130303 2.033802 0.730925 6 7 0 1.549480 -1.022086 0.232252 7 7 0 -1.827185 2.736100 -0.380886 8 7 0 -3.508324 3.733224 0.739102 9 7 0 8.649965 0.932192 -1.676137 10 6 0 -1.553555 -0.210360 -0.135650 11 6 0 -0.885178 -1.562769 0.261395 12 6 0 -1.430477 0.801077 1.026820 13 6 0 -3.029086 -0.453243 -0.475026 14 6 0 -0.803300 -2.512732 -0.934641 15 6 0 0.478636 -1.383559 0.871189 16 6 0 -3.962358 -0.893975 0.463690 17 6 0 -3.506442 -0.242231 -1.770069 18 6 0 2.650074 -0.968153 1.057082 19 6 0 -5.297379 -1.116845 0.171831 20 6 0 -4.837857 -0.452380 -2.114267 21 6 0 -3.134223 2.638691 1.382272 22 6 0 2.402181 -1.305806 2.364549 23 6 0 -5.712304 -0.886641 -1.130986 24 6 0 3.945754 -0.567255 0.491174 25 6 0 -2.683439 3.743207 -0.332733 26 6 0 5.118688 -0.564356 1.260696 27 6 0 4.019808 -0.175257 -0.853211 28 6 0 6.328869 -0.179689 0.709279 29 6 0 5.225104 0.211049 -1.416338 30 6 0 6.388946 0.211496 -0.636081 31 6 0 7.635374 0.608738 -1.209557 32 1 0 -1.527616 -2.010137 1.026102 33 1 0 -0.372787 1.031082 1.179107 34 1 0 -1.846706 0.399871 1.950829 35 1 0 -0.147303 -2.099203 -1.702065 36 1 0 -1.794237 -2.673889 -1.366755 37 1 0 -0.404503 -3.479787 -0.617658 38 1 0 -1.062244 1.240200 -1.313470 39 1 0 -2.799460 0.089407 -2.522141 40 1 0 -5.985153 -1.457692 0.936438 41 1 0 -5.196042 -0.285531 -3.123811 42 1 0 -3.547745 2.257657 2.305756 43 1 0 3.084947 -1.341322 3.201443 44 1 0 -2.703754 4.507546 -1.097535 45 1 0 5.093527 -0.869067 2.301632 46 1 0 3.113784 -0.177617 -1.448572 47 1 0 7.230032 -0.181843 1.313019 48 1 0 5.271505 0.513585 -2.457115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433100 0.000000 3 F 8.744907 4.675427 0.000000 4 O 4.599231 4.267183 6.292151 0.000000 5 N 5.062692 3.610146 6.180557 2.932059 0.000000 6 N 2.560014 5.331142 8.710503 3.120465 4.809151 7 N 5.919198 4.731684 6.522356 2.773620 1.349528 8 N 7.143275 4.958012 6.343275 4.780119 2.187931 9 N 9.346073 12.847387 15.781342 9.544182 11.100526 10 C 3.852408 2.893776 5.668544 1.404324 2.473834 11 C 2.830599 3.088875 6.363006 2.390088 3.834856 12 C 3.660244 2.959714 6.378204 2.405262 1.448075 13 C 5.010165 2.369601 4.135216 2.417498 2.906463 14 C 3.915951 4.083590 6.375763 2.817534 5.020559 15 C 1.747120 4.142616 7.831586 3.016643 4.301697 16 C 5.223994 1.350447 3.589024 3.734493 3.464061 17 C 6.250346 3.613416 3.610179 2.744926 3.650899 18 C 2.535390 6.253584 9.967389 4.387620 5.654212 19 C 6.531342 2.332626 2.343174 4.864473 4.502170 20 C 7.396610 4.108291 2.353407 4.133656 4.648340 21 C 5.944816 3.803201 6.069066 4.199826 1.340895 22 C 1.710662 6.003052 10.143554 5.126637 5.862177 23 C 7.490735 3.588061 1.339198 4.990668 4.982613 24 C 3.975977 7.633000 11.126042 5.185947 6.613731 25 C 7.060965 5.360371 6.576647 4.014078 2.087916 26 C 4.699279 8.714381 12.425987 6.543856 7.718740 27 C 4.971958 8.069615 11.072487 4.920754 6.724083 28 C 6.073619 9.991310 13.530753 7.469251 8.744004 29 C 6.289087 9.432263 12.293543 6.090677 7.876241 30 C 6.761399 10.318753 13.475336 7.278452 8.818566 31 C 8.185794 11.709359 14.734844 8.504529 10.058067 32 H 2.767665 2.331705 6.070387 3.302922 4.099245 33 H 3.265114 3.890994 7.434963 2.590516 2.072480 34 H 3.397838 2.306591 6.345847 3.353483 2.058719 35 H 4.380766 4.943258 6.929808 2.530500 5.189745 36 H 4.785026 3.892440 5.439422 3.105139 5.164839 37 H 3.825856 4.589986 7.060384 3.846548 5.932683 38 H 5.196692 4.597414 6.380529 0.976553 2.439283 39 H 6.458760 4.491058 4.495591 2.323654 3.848490 40 H 6.934629 2.570031 2.608114 5.837134 5.205059 41 H 8.352135 5.192178 2.596815 4.754189 5.443992 42 H 5.850279 3.429423 6.096892 4.874486 2.130574 43 H 2.445816 6.813330 11.103077 6.170661 6.685339 44 H 7.995425 6.361450 7.067526 4.607966 3.129141 45 H 4.430201 8.680720 12.659767 7.032052 7.942134 46 H 4.902785 7.458290 10.154163 4.008423 6.094344 47 H 6.772690 10.844056 14.521327 8.502928 9.636586 48 H 7.112997 9.915885 12.417138 6.255607 8.201305 6 7 8 9 10 6 N 0.000000 7 N 5.089377 0.000000 8 N 6.960693 2.252745 0.000000 9 N 7.607762 10.709922 12.708389 0.000000 10 C 3.228480 2.969282 4.487557 10.382214 0.000000 11 C 2.494143 4.447491 5.929304 10.044791 1.559931 12 C 3.582654 2.425557 3.605234 10.437361 1.545798 13 C 4.667665 3.409595 4.385234 11.822113 1.533415 14 C 3.019808 5.376357 7.009317 10.088684 2.549938 15 C 1.298310 4.884270 6.488048 8.866916 2.553414 16 C 5.518182 4.295313 4.657571 12.922246 2.574659 17 C 5.493616 3.690554 4.701084 12.213367 2.546784 18 C 1.376430 5.986241 7.754349 6.861522 4.434790 19 C 6.847781 5.214684 5.200546 14.217663 3.864256 20 C 6.828528 4.715417 5.237237 13.565778 3.841892 21 C 6.054825 2.196944 1.323488 12.293620 3.594397 22 C 2.313933 6.462349 7.935236 7.769851 4.806127 23 C 7.389876 5.364797 5.449579 14.487240 4.329346 24 C 2.452762 6.708164 8.609231 5.392141 5.546412 25 C 6.398815 1.322783 1.352540 11.753833 4.116573 26 C 3.742520 7.863392 9.652284 4.830586 6.825974 27 C 2.828051 6.548772 8.630438 4.831356 5.619476 28 C 4.876448 8.729920 10.586885 3.509127 7.927639 29 C 4.212919 7.561932 9.660456 3.509589 6.911438 30 C 5.069138 8.599044 10.594794 2.591009 7.969424 31 C 6.463474 9.734083 11.736340 1.162633 9.287659 32 H 3.327906 4.959448 6.082086 10.933552 2.142321 33 H 2.967683 2.730556 4.162543 9.464262 2.159624 34 H 4.063194 3.300794 3.916694 11.118379 2.193562 35 H 2.789415 5.286555 7.160514 9.304943 2.828238 36 H 4.057798 5.499182 6.958723 11.053547 2.764511 37 H 3.252798 6.381013 7.968816 10.127652 3.498829 38 H 3.785274 1.921604 4.051114 9.723857 1.932038 39 H 5.266439 3.540518 4.941213 11.511531 2.708778 40 H 7.579995 6.050779 5.754931 15.057350 4.726972 41 H 7.570187 5.291794 5.824163 13.974638 4.711949 42 H 6.406078 3.226031 2.152499 12.899475 4.003544 43 H 3.357926 7.320348 8.676714 7.741387 5.825030 44 H 7.101772 2.102376 2.149452 11.917420 4.950436 45 H 4.106826 8.251629 9.880001 5.631646 7.110411 46 H 2.446496 5.834627 7.995806 5.650908 4.848597 47 H 5.843179 9.665241 11.444187 3.491752 8.902295 48 H 4.841946 7.722803 9.882675 3.492729 7.245325 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523828 2.526740 0.000000 14 C 1.529587 3.901540 3.067061 0.000000 15 C 1.504644 2.905438 3.870646 2.485843 0.000000 16 C 3.155510 3.098505 1.395145 3.815147 4.486443 17 C 3.569551 3.636030 1.396256 3.627683 4.915254 18 C 3.672151 4.447695 5.904689 4.275334 2.218617 19 C 4.435582 4.400268 2.450294 4.834203 5.824310 20 C 4.743459 4.800814 2.441057 4.681262 6.168074 21 C 4.895593 2.530991 3.608416 6.110519 5.430695 22 C 3.911013 4.573592 6.187788 4.755675 2.436432 23 C 5.069223 5.083164 2.796028 5.175039 6.525593 24 C 4.937788 5.573429 7.042368 5.326476 3.582132 25 C 5.633837 3.474828 4.213064 6.560029 6.142628 26 C 6.167806 6.694077 8.331344 6.609510 4.727884 27 C 5.217895 5.847509 7.064504 5.360298 4.119884 28 C 7.359075 7.827528 9.436564 7.682019 5.975010 29 C 6.580028 7.114346 8.334208 6.632698 5.504954 30 C 7.540979 8.015999 9.442836 7.696686 6.304588 31 C 8.915096 9.339595 10.742348 9.001687 7.714768 32 H 1.094368 2.812892 2.632816 2.149825 2.107521 33 H 2.798715 1.093070 3.463424 4.148721 2.578804 34 H 2.762369 1.089956 2.830300 4.230590 3.123054 35 H 2.165039 4.183895 3.538288 1.090999 2.743279 36 H 2.170679 4.235200 2.692824 1.093000 3.440827 37 H 2.163039 4.699227 4.008585 1.093030 2.718597 38 H 3.219967 2.409436 2.727491 3.780881 3.745818 39 H 3.760617 3.869846 2.130229 3.643616 4.942694 40 H 5.145529 5.084808 3.426292 5.609425 6.464544 41 H 5.628011 5.708584 3.426351 5.389718 7.026212 42 H 5.085699 2.870561 3.918002 6.386608 5.614996 43 H 4.945181 5.450497 7.189334 5.796367 3.496388 44 H 6.480945 4.457806 5.010268 7.274790 6.979155 45 H 6.355211 6.853989 8.594161 6.924426 4.858816 46 H 4.564464 5.266471 6.225642 4.589166 3.712087 47 H 8.298765 8.720807 10.417307 8.661377 6.871731 48 H 7.043173 7.558903 8.588553 6.955557 6.135825 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813401 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148165 2.424648 0.000000 21 C 3.742904 4.286667 6.824453 4.499829 4.968186 22 C 6.655091 7.289588 1.372928 8.007930 8.556067 23 C 2.367563 2.385271 8.644284 1.386538 1.385670 24 C 7.914906 7.794491 1.469611 9.264963 9.162605 25 C 4.875795 4.315899 7.250852 5.541423 5.041659 26 C 9.121911 9.147795 2.509694 10.487388 10.513595 27 C 8.121931 7.582187 2.480741 9.420577 8.951273 28 C 10.318909 10.143196 3.778383 11.676333 11.521395 29 C 9.442724 8.750456 3.760200 10.724189 10.108928 30 C 10.468097 9.970482 4.270543 11.789292 11.343142 31 C 11.813775 11.188314 5.698898 13.120288 12.550934 32 H 2.736804 3.854844 4.305785 3.967224 4.821433 33 H 4.135539 4.487623 3.626227 5.466242 5.743153 34 H 2.891643 4.124573 4.784486 4.168022 5.118429 35 H 4.549474 3.838851 4.088702 5.567746 4.988309 36 H 3.349533 3.001211 5.341949 4.130816 3.841549 37 H 4.529246 4.629454 4.294590 5.490630 5.573119 38 H 4.015428 2.894856 4.927235 5.069334 4.214422 39 H 3.351799 1.084167 6.605051 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410827 41 H 3.842179 2.165465 8.916691 3.400383 1.084119 42 H 3.673948 4.781579 7.097746 4.359142 5.342779 43 H 7.573633 8.328886 2.219607 8.915847 9.582161 44 H 5.761765 4.863846 7.955447 6.322338 5.494452 45 H 9.240547 9.535782 2.743936 10.609824 10.876864 46 H 7.364897 6.628343 2.668009 8.617164 7.984187 47 H 11.247137 11.170540 4.654009 12.613983 12.548044 48 H 9.786549 8.837173 4.627853 11.012309 10.161192 21 22 23 24 25 21 C 0.000000 22 C 6.868456 0.000000 23 C 5.038942 8.845300 0.000000 24 C 7.822929 2.537244 9.798545 0.000000 25 C 2.089116 7.657114 5.589876 7.950164 0.000000 26 C 8.853520 3.024508 11.096593 1.402835 9.053579 27 C 8.005988 3.774763 9.762030 1.402326 7.781952 28 C 9.896782 4.407600 12.201484 2.424256 9.884159 29 C 9.143523 4.956294 10.996056 2.425097 8.728997 30 C 10.032735 5.215389 12.161048 2.801133 9.740286 31 C 11.261549 6.620122 13.431412 4.229508 10.819964 32 H 4.931495 4.210799 4.840133 5.685581 6.023564 33 H 3.201751 3.816644 6.125735 4.655935 3.870451 34 H 2.644479 4.597123 5.108379 6.051324 4.134328 35 H 6.393939 4.864843 5.724130 4.889814 6.514661 36 H 6.129944 5.779638 4.312898 6.390407 6.560412 37 H 6.991914 4.636511 5.929642 5.351363 7.579339 38 H 3.676397 5.657933 5.116621 5.621715 3.139293 39 H 4.674970 7.272100 3.372334 7.416818 4.261128 40 H 5.010681 8.509404 2.162126 9.980684 6.289790 41 H 5.753864 9.428470 2.144577 9.834628 5.507632 42 H 1.081207 6.935658 5.136450 8.211295 3.148890 43 H 7.604470 1.080658 9.816736 2.947155 8.462690 44 H 3.134863 8.476536 6.176548 8.514315 1.081457 45 H 8.991410 2.727277 11.337952 2.164771 9.417757 46 H 7.415042 4.039688 8.860215 2.146300 7.087013 47 H 10.741414 5.067263 13.189919 3.407412 10.788486 48 H 9.482258 5.898444 11.151829 3.408553 8.844466 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805782 6.137794 8.073121 7.516542 8.388710 33 H 5.719124 4.988032 6.826339 6.224562 7.048948 34 H 7.065602 6.527588 8.289594 7.834792 8.634440 35 H 6.234129 4.667648 7.172163 5.855055 7.014143 36 H 7.690394 6.349017 8.747331 7.589234 8.707687 37 H 6.521778 5.527200 7.615098 6.778838 7.731550 38 H 6.934455 5.295527 7.793340 6.371851 7.552306 39 H 8.799677 7.025510 9.687150 8.101310 9.380775 40 H 11.144437 10.244351 12.382247 11.575410 12.584806 41 H 11.211391 9.492085 12.146084 10.571771 11.859502 42 H 9.174037 8.553713 10.297422 9.747075 10.563096 43 H 2.916552 4.321330 4.252446 5.321092 5.296625 44 H 9.616446 8.197233 10.335523 9.023764 10.067085 45 H 1.084911 3.404009 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147038 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367480 3.256694 0.000000 34 H 9.997074 2.600977 1.779443 0.000000 35 H 8.255032 3.058773 4.260361 4.740989 0.000000 36 H 9.985885 2.497482 4.714737 4.522955 1.776257 37 H 9.039137 2.474510 4.855647 4.871224 1.774290 38 H 8.721129 4.031731 2.594613 3.460806 3.484212 39 H 10.529878 4.314592 4.524900 4.583839 3.535036 40 H 13.942531 4.492536 6.144228 4.648255 6.438457 41 H 13.004203 5.801154 6.596389 6.118806 5.549823 42 H 11.838010 4.892086 3.585273 2.543791 6.826995 43 H 6.630688 5.143458 4.655542 5.377453 5.921673 44 H 11.050376 6.955094 4.764694 5.186526 7.109855 45 H 4.579666 6.838754 5.895017 7.064001 6.708884 46 H 4.595677 5.569985 4.530102 6.041182 3.793605 47 H 2.674454 8.951055 7.700129 9.117695 8.197077 48 H 2.674571 8.045496 6.734088 8.373280 6.063022 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982304 4.816125 0.000000 39 H 3.159304 4.701279 2.408968 0.000000 40 H 4.934330 6.135775 6.047788 4.950144 0.000000 41 H 4.512624 6.280360 4.763767 2.499238 4.299102 42 H 6.393925 7.165514 4.506853 5.345074 4.649711 43 H 6.815468 5.597752 6.651908 8.332625 9.349359 44 H 7.243806 8.325523 3.662886 4.643125 7.105539 45 H 8.009728 6.750293 7.443889 9.299823 11.177987 46 H 5.506972 4.896233 4.412218 6.015838 9.493025 47 H 9.738014 8.537569 8.813767 10.741170 13.281970 48 H 7.827744 7.179672 6.477057 8.082365 11.921178 41 42 43 44 45 41 H 0.000000 42 H 6.218109 0.000000 43 H 10.473696 7.599178 0.000000 44 H 5.769825 4.166138 9.284371 0.000000 45 H 11.646938 9.189559 2.251017 10.062798 0.000000 46 H 8.477693 8.025055 4.793504 7.477816 4.296687 47 H 13.194829 11.094916 4.700241 11.246388 2.452405 48 H 10.519154 10.173784 6.343578 9.022469 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480055 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758362 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8011168012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2304 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2399 716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003526 -0.000002219 2 9 0.000000766 -0.000002384 -0.000000497 3 9 0.000000236 0.000001494 0.000000458 4 8 0.000000237 0.000001652 0.000000869 5 7 0.000000159 -0.000001483 0.000002466 6 7 0.000000145 -0.000000257 -0.000001332 7 7 0.000000010 -0.000000061 0.000003752 8 7 -0.000000069 -0.000001551 0.000005500 9 7 -0.000000463 0.000002557 -0.000000785 10 6 0.000000040 0.000000311 -0.000000065 11 6 0.000000081 -0.000000540 -0.000001712 12 6 0.000000161 -0.000001037 0.000001609 13 6 -0.000000207 0.000000414 0.000000274 14 6 -0.000000079 0.000001023 -0.000003098 15 6 0.000000394 -0.000000966 -0.000001658 16 6 -0.000000248 -0.000000877 -0.000000164 17 6 -0.000000507 0.000001955 0.000000462 18 6 0.000000112 -0.000001501 -0.000001858 19 6 0.000000666 -0.000000453 0.000000157 20 6 -0.000000432 0.000002355 0.000000814 21 6 0.000000203 -0.000000985 0.000004311 22 6 0.000000646 -0.000002546 -0.000002001 23 6 -0.000000940 0.000001132 -0.000000276 24 6 0.000000319 -0.000000458 -0.000001469 25 6 -0.000000462 0.000000246 0.000006236 26 6 0.000000413 -0.000001253 -0.000001845 27 6 -0.000000158 0.000001331 -0.000001354 28 6 0.000000047 -0.000000699 -0.000001395 29 6 -0.000000376 0.000001932 -0.000000407 30 6 -0.000000074 0.000001228 -0.000001461 31 6 -0.000000363 0.000001764 -0.000000383 32 1 0.000000237 -0.000001361 -0.000002011 33 1 0.000000176 -0.000001619 0.000001470 34 1 0.000000259 -0.000002667 0.000001030 35 1 -0.000000287 0.000002192 -0.000002384 36 1 -0.000000215 0.000001693 -0.000002837 37 1 -0.000000025 0.000000770 -0.000004122 38 1 -0.000000538 0.000001678 0.000001768 39 1 -0.000000493 0.000002970 0.000000941 40 1 0.000000196 -0.000001512 -0.000000466 41 1 -0.000000743 0.000003649 0.000000904 42 1 0.000000312 -0.000003131 0.000003773 43 1 0.000000764 -0.000003862 -0.000002321 44 1 -0.000000419 0.000001129 0.000006400 45 1 0.000000619 -0.000002714 -0.000002148 46 1 -0.000000387 0.000001909 -0.000000665 47 1 0.000000350 -0.000001316 -0.000001818 48 1 -0.000000532 0.000003373 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000142 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 52 DE= 2.00D-11 DEPred=-2.93D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00007 0.00302 0.00334 0.00458 Eigenvalues --- 0.00556 0.00984 0.01175 0.01377 0.01516 Eigenvalues --- 0.01802 0.01887 0.01909 0.02073 0.02088 Eigenvalues --- 0.02136 0.02142 0.02157 0.02172 0.02181 Eigenvalues --- 0.02184 0.02207 0.02213 0.02219 0.02239 Eigenvalues --- 0.02249 0.02268 0.02277 0.02295 0.02471 Eigenvalues --- 0.02488 0.02522 0.02907 0.03883 0.04784 Eigenvalues --- 0.04878 0.04965 0.05488 0.05583 0.05687 Eigenvalues --- 0.05707 0.05863 0.06501 0.06682 0.07098 Eigenvalues --- 0.07368 0.08134 0.08917 0.09270 0.12335 Eigenvalues --- 0.13090 0.14825 0.15016 0.15851 0.15971 Eigenvalues --- 0.15988 0.16001 0.16003 0.16004 0.16018 Eigenvalues --- 0.16050 0.16071 0.16139 0.16752 0.16847 Eigenvalues --- 0.17755 0.18496 0.19671 0.21522 0.21917 Eigenvalues --- 0.22464 0.22591 0.23203 0.23406 0.24003 Eigenvalues --- 0.24129 0.24425 0.24573 0.24913 0.24990 Eigenvalues --- 0.25081 0.25248 0.25919 0.26586 0.26768 Eigenvalues --- 0.27821 0.28226 0.29180 0.30110 0.30645 Eigenvalues --- 0.31948 0.32670 0.33754 0.34455 0.34491 Eigenvalues --- 0.34545 0.34601 0.34810 0.35098 0.35333 Eigenvalues --- 0.35384 0.35405 0.35416 0.35479 0.35528 Eigenvalues --- 0.35586 0.35632 0.35747 0.35863 0.36000 Eigenvalues --- 0.36352 0.41396 0.41955 0.42309 0.42617 Eigenvalues --- 0.43058 0.43566 0.45461 0.45608 0.46290 Eigenvalues --- 0.46392 0.46796 0.47482 0.47565 0.47790 Eigenvalues --- 0.48267 0.48851 0.49205 0.49831 0.51855 Eigenvalues --- 0.53213 0.54205 0.56359 0.57157 0.61562 Eigenvalues --- 0.62530 0.65445 1.26473 Eigenvalue 1 is 2.32D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.35121 0.33960 0.33472 0.33002 0.31841 D68 D7 D6 D5 D19 1 0.31352 0.16345 0.16307 0.15785 -0.13886 Eigenvalue 2 is 7.25D-05 Eigenvector: D92 D91 D90 D89 D65 1 -0.49872 -0.49857 -0.46829 -0.46814 -0.06487 D102 D104 D63 D67 D86 1 -0.06478 -0.06463 -0.06406 -0.06255 -0.06205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.04690147D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06313 0.09500 0.84187 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27391 0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 -0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 0.00000 -0.00000 0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 -0.00000 1.89599 A25 1.94579 0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A41 2.15797 0.00000 -0.00000 0.00000 -0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 -0.00000 -0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00058 -0.00000 -0.00000 0.00000 -0.00000 2.00058 A46 2.07704 -0.00000 -0.00000 -0.00000 -0.00000 2.07704 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 0.00000 -0.00000 2.09500 A54 1.92691 0.00000 -0.00000 0.00000 0.00000 1.92691 A55 2.14393 0.00000 -0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 0.00000 2.21232 A57 1.92221 0.00000 -0.00000 0.00000 -0.00000 1.92221 A58 2.10668 0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 0.00000 -0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 -0.00000 0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 0.00000 0.00000 0.00000 0.00000 2.00205 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A70 2.10173 0.00000 -0.00000 0.00000 0.00000 2.10173 A71 2.07199 -0.00000 0.00000 -0.00000 0.00000 2.07199 A72 2.11017 -0.00000 -0.00000 0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 -0.00000 -0.00000 -0.00000 2.07342 A74 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 0.00000 -0.00000 0.00000 2.09102 A76 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A77 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 0.00000 0.00000 -0.00000 0.00000 2.09025 A79 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A80 2.09280 -0.00000 -0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A83 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D2 3.12358 0.00000 0.00000 -0.00000 0.00000 3.12358 D3 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D4 3.13641 -0.00000 -0.00000 0.00000 -0.00000 3.13641 D5 -2.80971 -0.00000 -0.00003 0.00000 -0.00003 -2.80974 D6 -0.72971 -0.00000 -0.00003 0.00000 -0.00003 -0.72973 D7 1.39176 -0.00000 -0.00003 0.00000 -0.00003 1.39174 D8 3.10487 0.00000 0.00002 -0.00000 0.00001 3.10488 D9 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D10 -0.98549 0.00000 0.00003 -0.00000 0.00003 -0.98547 D11 1.10058 -0.00000 0.00003 -0.00000 0.00003 1.10061 D12 -3.12295 0.00000 0.00003 -0.00000 0.00003 -3.12292 D13 2.11042 0.00000 0.00005 -0.00001 0.00005 2.11047 D14 -2.08669 0.00000 0.00005 -0.00001 0.00005 -2.08664 D15 -0.02703 0.00000 0.00006 -0.00001 0.00005 -0.02698 D16 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D17 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10513 0.00000 -0.00002 0.00000 -0.00001 -3.10515 D19 0.04388 -0.00000 -0.00002 0.00000 -0.00002 0.04386 D20 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D21 -3.12282 0.00000 -0.00000 0.00000 -0.00000 -3.12282 D22 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D23 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D24 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D25 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D26 0.00790 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 -0.00000 -0.00000 -0.00001 -0.92267 D31 1.24538 -0.00000 -0.00000 -0.00000 -0.00001 1.24537 D32 -2.98937 -0.00000 -0.00000 -0.00000 -0.00001 -2.98937 D33 -2.99323 -0.00000 -0.00000 -0.00000 -0.00001 -2.99324 D34 -0.82518 -0.00000 -0.00000 -0.00000 -0.00001 -0.82519 D35 1.22326 -0.00000 -0.00000 -0.00000 -0.00001 1.22325 D36 1.17387 0.00000 -0.00000 -0.00000 -0.00000 1.17386 D37 -2.94127 0.00000 -0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89283 0.00000 -0.00000 -0.00000 -0.00000 -0.89284 D39 1.16709 0.00000 0.00001 0.00000 0.00001 1.16710 D40 -0.91741 0.00000 0.00000 0.00000 0.00000 -0.91740 D41 -3.01838 0.00000 0.00000 -0.00000 0.00000 -3.01838 D42 -3.06479 0.00000 0.00000 0.00000 0.00000 -3.06479 D43 1.13389 0.00000 0.00000 0.00000 0.00000 1.13390 D44 -0.96708 0.00000 0.00000 -0.00000 0.00000 -0.96708 D45 -0.95853 -0.00000 0.00000 0.00000 0.00000 -0.95852 D46 -3.04303 -0.00000 -0.00000 -0.00000 -0.00000 -3.04303 D47 1.13918 -0.00000 -0.00000 -0.00000 -0.00000 1.13918 D48 -3.09458 0.00000 0.00000 0.00000 0.00000 -3.09458 D49 0.05132 0.00000 0.00001 0.00000 0.00001 0.05133 D50 1.12798 -0.00000 0.00000 0.00000 0.00000 1.12799 D51 -2.00930 0.00000 0.00001 -0.00000 0.00001 -2.00929 D52 -0.98491 -0.00000 0.00000 0.00000 0.00000 -0.98491 D53 2.16099 0.00000 0.00001 0.00000 0.00001 2.16100 D54 1.12658 0.00000 0.00001 0.00000 0.00001 1.12659 D55 -0.97591 0.00000 0.00001 0.00000 0.00001 -0.97591 D56 -3.06482 0.00000 0.00001 0.00000 0.00001 -3.06481 D57 -1.06911 -0.00000 0.00001 0.00000 0.00001 -1.06910 D58 3.11158 0.00000 0.00001 0.00000 0.00001 3.11159 D59 1.02268 0.00000 0.00001 0.00000 0.00001 1.02269 D60 -3.11738 -0.00000 0.00001 0.00000 0.00001 -3.11738 D61 1.06331 -0.00000 0.00001 0.00000 0.00001 1.06332 D62 -1.02559 -0.00000 0.00001 0.00000 0.00001 -1.02559 D63 1.92298 0.00000 -0.00002 0.00000 -0.00001 1.92297 D64 -1.24649 0.00000 -0.00001 0.00000 -0.00001 -1.24650 D65 -2.18047 -0.00000 -0.00002 0.00000 -0.00001 -2.18049 D66 0.93324 -0.00000 -0.00001 0.00000 -0.00001 0.93323 D67 -0.11505 0.00000 -0.00001 0.00000 -0.00001 -0.11506 D68 2.99866 0.00000 -0.00001 0.00000 -0.00001 2.99865 D69 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D70 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D71 3.13605 -0.00000 -0.00000 -0.00000 -0.00000 3.13605 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D74 0.00814 -0.00000 -0.00000 0.00000 -0.00000 0.00814 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12942 0.00000 0.00000 -0.00000 0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D78 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D84 -0.00778 -0.00000 -0.00000 0.00000 -0.00000 -0.00778 D85 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13940 D87 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -3.07852 0.00000 0.00001 -0.00000 0.00001 -3.07851 D90 0.06352 0.00000 0.00001 -0.00000 0.00001 0.06353 D91 0.06507 0.00000 0.00001 -0.00000 0.00001 0.06508 D92 -3.07608 0.00000 0.00001 -0.00000 0.00001 -3.07606 D93 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D94 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D96 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D97 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D101 -3.13856 0.00000 0.00000 -0.00000 0.00000 -3.13856 D102 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D103 0.00259 -0.00000 0.00000 -0.00000 0.00000 0.00259 D104 -3.13429 0.00000 0.00000 -0.00000 0.00000 -3.13429 D105 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D106 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D107 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D108 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D109 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13555 -0.00000 -0.00000 0.00000 -0.00000 3.13554 D112 -0.00379 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D113 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D114 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.762242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702388 2.567319 2 9 0 -3.564853 -1.123674 1.733695 3 9 0 -6.998863 -1.094731 -1.439057 4 8 0 -0.862914 0.286130 -1.253078 5 7 0 -2.130320 2.033804 0.730933 6 7 0 1.549483 -1.022085 0.232254 7 7 0 -1.827227 2.736093 -0.380889 8 7 0 -3.508326 3.733238 0.739141 9 7 0 8.649969 0.932162 -1.676153 10 6 0 -1.553555 -0.210351 -0.135649 11 6 0 -0.885176 -1.562760 0.261397 12 6 0 -1.430488 0.801082 1.026826 13 6 0 -3.029083 -0.453241 -0.475033 14 6 0 -0.803295 -2.512720 -0.934642 15 6 0 0.478636 -1.383548 0.871192 16 6 0 -3.962356 -0.893977 0.463680 17 6 0 -3.506433 -0.242237 -1.770079 18 6 0 2.650075 -0.968145 1.057085 19 6 0 -5.297374 -1.116856 0.171815 20 6 0 -4.837845 -0.452394 -2.114282 21 6 0 -3.134215 2.638707 1.382307 22 6 0 2.402179 -1.305779 2.364557 23 6 0 -5.712295 -0.886657 -1.131005 24 6 0 3.945757 -0.567258 0.491174 25 6 0 -2.683470 3.743208 -0.332717 26 6 0 5.118692 -0.564363 1.260693 27 6 0 4.019810 -0.175264 -0.853212 28 6 0 6.328875 -0.179703 0.709273 29 6 0 5.225107 0.211035 -1.416342 30 6 0 6.388951 0.211478 -0.636088 31 6 0 7.635379 0.608713 -1.209566 32 1 0 -1.527615 -2.010129 1.026102 33 1 0 -0.372800 1.031091 1.179118 34 1 0 -1.846720 0.399870 1.950831 35 1 0 -0.147290 -2.099191 -1.702059 36 1 0 -1.794229 -2.673871 -1.366762 37 1 0 -0.404504 -3.479778 -0.617658 38 1 0 -1.062261 1.240210 -1.313471 39 1 0 -2.799449 0.089403 -2.522148 40 1 0 -5.985151 -1.457705 0.936418 41 1 0 -5.196027 -0.285551 -3.123829 42 1 0 -3.547715 2.257681 2.305804 43 1 0 3.084943 -1.341284 3.201452 44 1 0 -2.703800 4.507543 -1.097523 45 1 0 5.093533 -0.869073 2.301630 46 1 0 3.113785 -0.177622 -1.448570 47 1 0 7.230039 -0.181861 1.313010 48 1 0 5.271508 0.513567 -2.457120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599220 4.267180 6.292156 0.000000 5 N 5.062679 3.610135 6.180558 2.932061 0.000000 6 N 2.560014 5.331142 8.710498 3.120465 4.809167 7 N 5.919194 4.731660 6.522327 2.773613 1.349528 8 N 7.143254 4.958016 6.343318 4.780135 2.187931 9 N 9.346074 12.847389 15.781333 9.544177 11.100555 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363000 2.390089 3.834856 12 C 3.660233 2.959706 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417501 2.906462 14 C 3.915958 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016639 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464055 17 C 6.250342 3.613416 3.610179 2.744932 3.650906 18 C 2.535390 6.253585 9.967385 4.387614 5.654225 19 C 6.531339 2.332626 2.343174 4.864475 4.502166 20 C 7.396606 4.108291 2.353407 4.133663 4.648346 21 C 5.944793 3.803213 6.069116 4.199843 1.340895 22 C 1.710662 6.003051 10.143550 5.126625 5.862174 23 C 7.490733 3.588062 1.339197 4.990673 4.982614 24 C 3.975977 7.633002 11.126039 5.185943 6.613753 25 C 7.060953 5.360357 6.576645 4.014085 2.087915 26 C 4.699281 8.714386 12.425985 6.543852 7.718763 27 C 4.971957 8.069615 11.072480 4.920750 6.724106 28 C 6.073621 9.991315 13.530750 7.469247 8.744030 29 C 6.289087 9.432263 12.293535 6.090674 7.876268 30 C 6.761400 10.318755 13.475329 7.278448 8.818594 31 C 8.185795 11.709361 14.734837 8.504525 10.058097 32 H 2.767668 2.331701 6.070380 3.302922 4.099240 33 H 3.265099 3.890986 7.434963 2.590513 2.072482 34 H 3.397828 2.306581 6.345845 3.353482 2.058718 35 H 4.380767 4.943255 6.929802 2.530505 5.189750 36 H 4.785035 3.892436 5.439405 3.105137 5.164832 37 H 3.825871 4.589977 7.060362 3.846552 5.932682 38 H 5.196693 4.597405 6.380515 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323662 3.848502 40 H 6.934627 2.570033 2.608112 5.837136 5.205053 41 H 8.352131 5.192178 2.596815 4.754197 5.444001 42 H 5.850249 3.429455 6.096973 4.874506 2.130574 43 H 2.445817 6.813329 11.103074 6.170648 6.685331 44 H 7.995416 6.361431 7.067509 4.607970 3.129140 45 H 4.430204 8.680727 12.659767 7.032049 7.942156 46 H 4.902782 7.458286 10.154153 4.008418 6.094364 47 H 6.772694 10.844062 14.521325 8.502925 9.636614 48 H 7.112996 9.915884 12.417128 6.255604 8.201333 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607760 10.709972 12.708415 0.000000 10 C 3.228484 2.969271 4.487570 10.382216 0.000000 11 C 2.494142 4.447486 5.929313 10.044786 1.559931 12 C 3.582668 2.425558 3.605234 10.437380 1.545798 13 C 4.667666 3.409571 4.385259 11.822111 1.533415 14 C 3.019801 5.376348 7.009332 10.088670 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657590 12.922245 2.574657 17 C 5.493614 3.690533 4.701127 12.213360 2.546785 18 C 1.376430 5.986266 7.754353 6.861522 4.434791 19 C 6.847779 5.214654 5.200573 14.217660 3.864255 20 C 6.828524 4.715392 5.237286 13.565770 3.841893 21 C 6.054836 2.196944 1.323488 12.293635 3.594413 22 C 2.313933 6.462358 7.935221 7.769852 4.806123 23 C 7.389873 5.364769 5.449620 14.487233 4.329346 24 C 2.452761 6.708201 8.609245 5.392140 5.546415 25 C 6.398836 1.322783 1.352540 11.753879 4.116573 26 C 3.742520 7.863434 9.652297 4.830587 6.825978 27 C 2.828049 6.548811 8.630458 4.831355 5.619478 28 C 4.876448 8.729966 10.586903 3.509128 7.927643 29 C 4.212917 7.561977 9.660480 3.509588 6.911440 30 C 5.069137 8.599092 10.594816 2.591009 7.969428 31 C 6.463473 9.734133 11.736365 1.162633 9.287662 32 H 3.327906 4.959437 6.082091 10.933549 2.142321 33 H 2.967702 2.730570 4.162535 9.464287 2.159623 34 H 4.063208 3.300793 3.916691 11.118401 2.193561 35 H 2.789402 5.286553 7.160534 9.304921 2.828240 36 H 4.057790 5.499159 6.958736 11.053528 2.764507 37 H 3.252794 6.381007 7.968827 10.127641 3.498829 38 H 3.785294 1.921600 4.051128 9.723880 1.932036 39 H 5.266436 3.540505 4.941260 11.511522 2.708779 40 H 7.579994 6.050750 5.754952 15.057348 4.726972 41 H 7.570183 5.291773 5.824220 13.974627 4.711950 42 H 6.406083 3.226031 2.152499 12.899476 4.003567 43 H 3.357925 7.320354 8.676689 7.741389 5.825025 44 H 7.101797 2.102375 2.149452 11.917477 4.950433 45 H 4.106826 8.251669 9.880011 5.631647 7.110416 46 H 2.446494 5.834661 7.995827 5.650908 4.848597 47 H 5.843178 9.665289 11.444204 3.491753 8.902301 48 H 4.841945 7.722848 9.882704 3.492726 7.245327 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447705 5.904689 4.275331 2.218617 19 C 4.435577 4.400265 2.450294 4.834194 5.824307 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895604 2.530991 3.608450 6.110535 5.430697 22 C 3.911013 4.573590 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175028 6.525590 24 C 4.937787 5.573445 7.042369 5.326469 3.582132 25 C 5.633838 3.474828 4.213062 6.560031 6.142634 26 C 6.167806 6.694095 8.331347 6.609502 4.727885 27 C 5.217892 5.847526 7.064502 5.360287 4.119883 28 C 7.359074 7.827547 9.436566 7.682009 5.975010 29 C 6.580024 7.114365 8.334206 6.632685 5.504952 30 C 7.540976 8.016018 9.442836 7.696674 6.304587 31 C 8.915093 9.339615 10.742348 9.001674 7.714766 32 H 1.094368 2.812889 2.632815 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148723 2.578807 34 H 2.762367 1.089956 2.830300 4.230587 3.123057 35 H 2.165039 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780881 3.745828 39 H 3.760612 3.869853 2.130228 3.643604 4.942690 40 H 5.145526 5.084805 3.426292 5.609416 6.464542 41 H 5.628006 5.708589 3.426351 5.389705 7.026208 42 H 5.085714 2.870560 3.918052 6.386631 5.614995 43 H 4.945182 5.450491 7.189331 5.796372 3.496388 44 H 6.480944 4.457806 5.010257 7.274788 6.979162 45 H 6.355212 6.854006 8.594165 6.924421 4.858817 46 H 4.564459 5.266485 6.225638 4.589152 3.712083 47 H 8.298765 8.720827 10.417310 8.661368 6.871732 48 H 7.043169 7.558922 8.588550 6.955543 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742933 4.286715 6.824453 4.499867 4.968239 22 C 6.655090 7.289584 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794488 1.469611 9.264962 9.162602 25 C 4.875785 4.315907 7.250870 5.541414 5.041665 26 C 9.121914 9.147794 2.509695 10.487390 10.513593 27 C 8.121929 7.582181 2.480740 9.420573 8.951266 28 C 10.318911 10.143194 3.778383 11.676334 11.521392 29 C 9.442723 8.750451 3.760199 10.724185 10.108921 30 C 10.468098 9.970477 4.270543 11.789290 11.343136 31 C 11.813775 11.188309 5.698898 13.120286 12.550927 32 H 2.736800 3.854840 4.305786 3.967219 4.821428 33 H 4.135535 4.487626 3.626239 5.466239 5.743156 34 H 2.891639 4.124575 4.784497 4.168017 5.118430 35 H 4.549472 3.838847 4.088691 5.567742 4.988304 36 H 3.349525 3.001192 5.341945 4.130804 3.841529 37 H 4.529235 4.629440 4.294592 5.490614 5.573101 38 H 4.015417 2.894843 4.927252 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674003 4.781644 7.097736 4.359210 5.342856 43 H 7.573632 8.328882 2.219606 8.915846 9.582157 44 H 5.761747 4.863842 7.955469 6.322318 5.494445 45 H 9.240552 9.535783 2.743937 10.609828 10.876864 46 H 7.364892 6.628335 2.668007 8.617157 7.984178 47 H 11.247141 11.170538 4.654010 12.613985 12.548042 48 H 9.786546 8.837166 4.627852 11.012304 10.161183 21 22 23 24 25 21 C 0.000000 22 C 6.868437 0.000000 23 C 5.038991 8.845298 0.000000 24 C 7.822936 2.537245 9.798543 0.000000 25 C 2.089115 7.657113 5.589874 7.950193 0.000000 26 C 8.853526 3.024510 11.096593 1.402835 9.053611 27 C 8.006001 3.774763 9.762024 1.402326 7.781987 28 C 9.896791 4.407602 12.201482 2.424256 9.884197 29 C 9.143539 4.956294 10.996050 2.425097 8.729038 30 C 10.032748 5.215390 12.161044 2.801133 9.740327 31 C 11.261564 6.620122 13.431407 4.229507 10.820008 32 H 4.931503 4.210802 4.840128 5.685581 6.023560 33 H 3.201738 3.816639 6.125735 4.655955 3.870455 34 H 2.644476 4.597124 5.108379 6.051341 4.134326 35 H 6.393959 4.864839 5.724126 4.889798 6.514671 36 H 6.129962 5.779642 4.312882 6.390398 6.560405 37 H 6.991926 4.636523 5.929624 5.351360 7.579341 38 H 3.676412 5.657941 5.116608 5.621737 3.139299 39 H 4.675018 7.272094 3.372335 7.416813 4.261145 40 H 5.010713 8.509404 2.162125 9.980685 6.289777 41 H 5.753921 9.428466 2.144576 9.834623 5.507644 42 H 1.081207 6.935628 5.136529 8.211290 3.148889 43 H 7.604442 1.080658 9.816734 2.947156 8.462683 44 H 3.134862 8.476540 6.176532 8.514351 1.081457 45 H 8.991413 2.727280 11.337954 2.164771 9.417786 46 H 7.415057 4.039686 8.860206 2.146300 7.087045 47 H 10.741423 5.067266 13.189919 3.407412 10.788525 48 H 9.482278 5.898444 11.151821 3.408553 8.844509 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516539 8.388709 33 H 5.719145 4.988054 6.826362 6.224586 7.048972 34 H 7.065621 6.527604 8.289615 7.834811 8.634461 35 H 6.234113 4.667629 7.172145 5.855035 7.014124 36 H 7.690386 6.349002 8.747320 7.589218 8.707672 37 H 6.521775 5.527193 7.615092 6.778829 7.731542 38 H 6.934478 5.295550 7.793365 6.371875 7.552330 39 H 8.799674 7.025503 9.687146 8.101303 9.380768 40 H 11.144440 10.244349 12.382250 11.575408 12.584806 41 H 11.211387 9.492076 12.146079 10.571762 11.859494 42 H 9.174029 8.553716 10.297416 9.747079 10.563096 43 H 2.916554 4.321329 4.252449 5.321092 5.296626 44 H 9.616486 8.197275 10.335570 9.023813 10.067136 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367505 3.256690 0.000000 34 H 9.997096 2.600971 1.779444 0.000000 35 H 8.255012 3.058773 4.260364 4.740989 0.000000 36 H 9.985869 2.497486 4.714734 4.522949 1.776257 37 H 9.039128 2.474508 4.855651 4.871220 1.774290 38 H 8.721154 4.031732 2.594627 3.460811 3.484218 39 H 10.529871 4.314588 4.524906 4.583844 3.535030 40 H 13.942531 4.492531 6.144224 4.648250 6.438454 41 H 13.004194 5.801149 6.596394 6.118809 5.549816 42 H 11.838011 4.892100 3.585252 2.543787 6.827019 43 H 6.630689 5.143462 4.655532 5.377450 5.921670 44 H 11.050433 6.955087 4.764701 5.186523 7.109862 45 H 4.579665 6.838756 5.895036 7.064020 6.708870 46 H 4.595678 5.569980 4.530122 6.041194 3.793586 47 H 2.674453 8.951056 7.700152 9.117718 8.197060 48 H 2.674571 8.045493 6.734112 8.373298 6.063002 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816128 0.000000 39 H 3.159283 4.701265 2.408958 0.000000 40 H 4.934321 6.135760 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763755 2.499239 4.299101 42 H 6.393956 7.165531 4.506871 5.345134 4.649775 43 H 6.815474 5.597767 6.651913 8.332619 9.349360 44 H 7.243792 8.325523 3.662888 4.643131 7.105516 45 H 8.009723 6.750291 7.443912 9.299821 11.177993 46 H 5.506955 4.896224 4.412239 6.015829 9.493019 47 H 9.738004 8.537563 8.813792 10.741167 13.281975 48 H 7.827725 7.179661 6.477080 8.082356 11.921173 41 42 43 44 45 41 H 0.000000 42 H 6.218189 0.000000 43 H 10.473691 7.599137 0.000000 44 H 5.769823 4.166138 9.284369 0.000000 45 H 11.646937 9.189547 2.251021 10.062835 0.000000 46 H 8.477683 8.025061 4.793501 7.477854 4.296686 47 H 13.194825 11.094909 4.700245 11.246437 2.452405 48 H 10.519143 10.173793 6.343578 9.022521 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006857223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2226 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2399 716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003220 -0.000002191 2 9 0.000000422 -0.000002401 -0.000000496 3 9 -0.000000303 0.000001440 0.000000284 4 8 -0.000000366 0.000001518 0.000000674 5 7 0.000000040 -0.000000979 0.000003143 6 7 0.000000049 -0.000000260 -0.000001499 7 7 -0.000000250 0.000000386 0.000004052 8 7 -0.000000052 -0.000001095 0.000005632 9 7 -0.000000434 0.000002518 -0.000000622 10 6 -0.000000007 0.000000014 0.000000179 11 6 0.000000114 -0.000000360 -0.000001658 12 6 0.000000182 -0.000001367 0.000001468 13 6 -0.000000105 0.000000424 0.000000184 14 6 -0.000000078 0.000001120 -0.000002871 15 6 0.000000292 -0.000001125 -0.000001817 16 6 0.000000219 -0.000000788 -0.000000173 17 6 -0.000000352 0.000002030 0.000000655 18 6 0.000000282 -0.000001194 -0.000001686 19 6 0.000000076 -0.000000513 -0.000000101 20 6 -0.000000431 0.000002413 0.000000608 21 6 0.000000221 -0.000002062 0.000004197 22 6 0.000000596 -0.000002931 -0.000002065 23 6 -0.000000193 0.000001125 0.000000258 24 6 0.000000145 -0.000000444 -0.000001475 25 6 -0.000000188 0.000000248 0.000005319 26 6 0.000000301 -0.000001362 -0.000001751 27 6 -0.000000163 0.000001257 -0.000001012 28 6 0.000000165 -0.000000596 -0.000001556 29 6 -0.000000294 0.000002025 -0.000000772 30 6 -0.000000162 0.000001094 -0.000001049 31 6 -0.000000302 0.000001885 -0.000000836 32 1 0.000000346 -0.000001398 -0.000002092 33 1 0.000000195 -0.000001525 0.000001500 34 1 0.000000428 -0.000002588 0.000001034 35 1 -0.000000278 0.000002116 -0.000002503 36 1 -0.000000172 0.000001609 -0.000002863 37 1 0.000000039 0.000000730 -0.000004196 38 1 -0.000000337 0.000001568 0.000001899 39 1 -0.000000565 0.000003019 0.000000850 40 1 0.000000273 -0.000001509 -0.000000385 41 1 -0.000000682 0.000003661 0.000000917 42 1 0.000000392 -0.000003108 0.000003739 43 1 0.000000784 -0.000003908 -0.000002269 44 1 -0.000000478 0.000001246 0.000006405 45 1 0.000000560 -0.000002684 -0.000002117 46 1 -0.000000326 0.000001955 -0.000000805 47 1 0.000000305 -0.000001323 -0.000001733 48 1 -0.000000571 0.000003338 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= -1.09D-11 DEPred=-2.76D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00081 0.00167 0.00333 0.00465 Eigenvalues --- 0.00548 0.00993 0.01223 0.01393 0.01517 Eigenvalues --- 0.01801 0.01872 0.01902 0.02072 0.02086 Eigenvalues --- 0.02136 0.02143 0.02160 0.02174 0.02181 Eigenvalues --- 0.02183 0.02206 0.02212 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02294 0.02469 Eigenvalues --- 0.02495 0.02523 0.02909 0.03891 0.04842 Eigenvalues --- 0.04864 0.04960 0.05442 0.05604 0.05640 Eigenvalues --- 0.05691 0.05891 0.06511 0.06693 0.07257 Eigenvalues --- 0.07358 0.08149 0.08820 0.09256 0.12357 Eigenvalues --- 0.13862 0.15030 0.15194 0.15765 0.15972 Eigenvalues --- 0.15989 0.16000 0.16003 0.16003 0.16019 Eigenvalues --- 0.16045 0.16074 0.16123 0.16782 0.16869 Eigenvalues --- 0.17737 0.18489 0.19541 0.21767 0.21945 Eigenvalues --- 0.22530 0.22678 0.23280 0.23722 0.24044 Eigenvalues --- 0.24191 0.24384 0.24624 0.24911 0.24983 Eigenvalues --- 0.25053 0.25233 0.25920 0.26497 0.26838 Eigenvalues --- 0.27698 0.28222 0.29071 0.29909 0.30608 Eigenvalues --- 0.31975 0.32845 0.33768 0.34457 0.34495 Eigenvalues --- 0.34546 0.34584 0.34793 0.35103 0.35309 Eigenvalues --- 0.35400 0.35409 0.35428 0.35477 0.35522 Eigenvalues --- 0.35584 0.35628 0.35787 0.35847 0.35994 Eigenvalues --- 0.36380 0.41361 0.42001 0.42549 0.42663 Eigenvalues --- 0.43123 0.43602 0.45406 0.45612 0.46059 Eigenvalues --- 0.46479 0.46789 0.47524 0.47587 0.47751 Eigenvalues --- 0.48388 0.48886 0.49146 0.49908 0.52125 Eigenvalues --- 0.53192 0.54212 0.56464 0.57116 0.61473 Eigenvalues --- 0.62399 0.65567 1.26848 Eigenvalue 1 is 1.92D-06 Eigenvector: D91 D92 D89 D90 D66 1 0.49620 0.49564 0.46284 0.46228 -0.08688 D65 D68 D64 D67 D63 1 -0.08480 -0.08243 -0.08161 -0.08035 -0.07953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.81523269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97297 0.02703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86944 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.567164D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750528 -1.702401 2.567318 2 9 0 -3.564853 -1.123672 1.733698 3 9 0 -6.998866 -1.094724 -1.439051 4 8 0 -0.862915 0.286122 -1.253081 5 7 0 -2.130313 2.033803 0.730928 6 7 0 1.549481 -1.022087 0.232256 7 7 0 -1.827211 2.736092 -0.380893 8 7 0 -3.508317 3.733239 0.739127 9 7 0 8.649963 0.932181 -1.676148 10 6 0 -1.553555 -0.210355 -0.135649 11 6 0 -0.885178 -1.562764 0.261399 12 6 0 -1.430485 0.801080 1.026824 13 6 0 -3.029084 -0.453243 -0.475032 14 6 0 -0.803299 -2.512727 -0.934638 15 6 0 0.478636 -1.383554 0.871193 16 6 0 -3.962357 -0.893976 0.463683 17 6 0 -3.506435 -0.242238 -1.770077 18 6 0 2.650074 -0.968149 1.057085 19 6 0 -5.297376 -1.116851 0.171819 20 6 0 -4.837848 -0.452393 -2.114279 21 6 0 -3.134211 2.638707 1.382295 22 6 0 2.402179 -1.305790 2.364556 23 6 0 -5.712297 -0.886653 -1.131000 24 6 0 3.945755 -0.567257 0.491175 25 6 0 -2.683455 3.743208 -0.332726 26 6 0 5.118692 -0.564369 1.260691 27 6 0 4.019805 -0.175252 -0.853208 28 6 0 6.328873 -0.179705 0.709272 29 6 0 5.225101 0.211052 -1.416338 30 6 0 6.388946 0.211488 -0.636086 31 6 0 7.635373 0.608728 -1.209564 32 1 0 -1.527617 -2.010131 1.026105 33 1 0 -0.372796 1.031087 1.179115 34 1 0 -1.846717 0.399871 1.950829 35 1 0 -0.147295 -2.099200 -1.702057 36 1 0 -1.794233 -2.673879 -1.366757 37 1 0 -0.404508 -3.479784 -0.617652 38 1 0 -1.062254 1.240204 -1.313473 39 1 0 -2.799450 0.089399 -2.522147 40 1 0 -5.985152 -1.457699 0.936424 41 1 0 -5.196029 -0.285549 -3.123825 42 1 0 -3.547718 2.257681 2.305789 43 1 0 3.084944 -1.341298 3.201450 44 1 0 -2.703779 4.507543 -1.097532 45 1 0 5.093535 -0.869089 2.301626 46 1 0 3.113778 -0.177604 -1.448564 47 1 0 7.230039 -0.181868 1.313007 48 1 0 5.271499 0.513593 -2.457113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599225 4.267181 6.292155 0.000000 5 N 5.062687 3.610139 6.180559 2.932061 0.000000 6 N 2.560014 5.331141 8.710498 3.120463 4.809160 7 N 5.919198 4.731667 6.522336 2.773614 1.349528 8 N 7.143264 4.958018 6.343313 4.780132 2.187931 9 N 9.346074 12.847385 15.781331 9.544173 11.100537 10 C 3.852406 2.893774 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363001 2.390089 3.834856 12 C 3.660240 2.959708 6.378204 2.405262 1.448075 13 C 5.010165 2.369601 4.135215 2.417500 2.906463 14 C 3.915954 4.083586 6.375753 2.817537 5.020559 15 C 1.747120 4.142615 7.831583 3.016640 4.301699 16 C 5.223994 1.350447 3.589023 3.734494 3.464058 17 C 6.250344 3.613416 3.610179 2.744930 3.650905 18 C 2.535390 6.253584 9.967385 4.387615 5.654220 19 C 6.531341 2.332626 2.343174 4.864474 4.502168 20 C 7.396608 4.108291 2.353407 4.133661 4.648346 21 C 5.944804 3.803213 6.069107 4.199839 1.340895 22 C 1.710662 6.003052 10.143551 5.126629 5.862176 23 C 7.490735 3.588062 1.339197 4.990672 4.982615 24 C 3.975977 7.633000 11.126038 5.185942 6.613743 25 C 7.060960 5.360363 6.576650 4.014083 2.087915 26 C 4.699281 8.714385 12.425985 6.543853 7.718758 27 C 4.971957 8.069612 11.072478 4.920744 6.724088 28 C 6.073621 9.991313 13.530750 7.469247 8.744022 29 C 6.289087 9.432259 12.293533 6.090668 7.876248 30 C 6.761400 10.318752 13.475328 7.278444 8.818579 31 C 8.185795 11.709358 14.734835 8.504521 10.058080 32 H 2.767667 2.331701 6.070381 3.302922 4.099241 33 H 3.265106 3.890987 7.434963 2.590515 2.072481 34 H 3.397836 2.306582 6.345845 3.353483 2.058718 35 H 4.380765 4.943255 6.929803 2.530505 5.189749 36 H 4.785031 3.892436 5.439408 3.105138 5.164833 37 H 3.825864 4.589978 7.060366 3.846551 5.932682 38 H 5.196695 4.597408 6.380519 0.976553 2.439288 39 H 6.458757 4.491057 4.495591 2.323660 3.848499 40 H 6.934629 2.570032 2.608112 5.837136 5.205055 41 H 8.352133 5.192178 2.596815 4.754195 5.444000 42 H 5.850262 3.429450 6.096956 4.874502 2.130574 43 H 2.445817 6.813330 11.103076 6.170652 6.685335 44 H 7.995422 6.361438 7.067518 4.607969 3.129140 45 H 4.430204 8.680728 12.659769 7.032052 7.942157 46 H 4.902781 7.458281 10.154151 4.008409 6.094341 47 H 6.772694 10.844062 14.521325 8.502925 9.636608 48 H 7.112996 9.915879 12.417125 6.255595 8.201308 6 7 8 9 10 6 N 0.000000 7 N 5.089392 0.000000 8 N 6.960701 2.252745 0.000000 9 N 7.607760 10.709947 12.708393 0.000000 10 C 3.228481 2.969273 4.487567 10.382210 0.000000 11 C 2.494142 4.447486 5.929311 10.044787 1.559931 12 C 3.582662 2.425558 3.605234 10.437369 1.545798 13 C 4.667664 3.409577 4.385256 11.822107 1.533415 14 C 3.019805 5.376350 7.009330 10.088676 2.549938 15 C 1.298310 4.884274 6.488050 8.866914 2.553414 16 C 5.518181 4.295294 4.657589 12.922242 2.574658 17 C 5.493613 3.690539 4.701120 12.213357 2.546785 18 C 1.376430 5.986257 7.754349 6.861522 4.434790 19 C 6.847779 5.214663 5.200572 14.217657 3.864255 20 C 6.828524 4.715400 5.237279 13.565767 3.841892 21 C 6.054830 2.196944 1.323488 12.293619 3.594410 22 C 2.313933 6.462356 7.935225 7.769852 4.806125 23 C 7.389873 5.364778 5.449615 14.487230 4.329346 24 C 2.452761 6.708186 8.609235 5.392140 5.546413 25 C 6.398827 1.322783 1.352540 11.753851 4.116573 26 C 3.742520 7.863423 9.652292 4.830586 6.825977 27 C 2.828050 6.548787 8.630438 4.831356 5.619472 28 C 4.876448 8.729951 10.586894 3.509128 7.927641 29 C 4.212917 7.561950 9.660456 3.509588 6.911434 30 C 5.069137 8.599069 10.594798 2.591009 7.969423 31 C 6.463473 9.734109 11.736345 1.162633 9.287657 32 H 3.327906 4.959439 6.082090 10.933549 2.142321 33 H 2.967694 2.730566 4.162536 9.464274 2.159624 34 H 4.063203 3.300793 3.916692 11.118390 2.193561 35 H 2.789406 5.286554 7.160530 9.304928 2.828239 36 H 4.057793 5.499164 6.958735 11.053535 2.764508 37 H 3.252798 6.381008 7.968826 10.127650 3.498829 38 H 3.785287 1.921601 4.051125 9.723866 1.932037 39 H 5.266435 3.540509 4.941251 11.511518 2.708778 40 H 7.579994 6.050759 5.754952 15.057345 4.726972 41 H 7.570183 5.291780 5.824211 13.974625 4.711950 42 H 6.406079 3.226031 2.152499 12.899465 4.003562 43 H 3.357925 7.320353 8.676696 7.741389 5.825027 44 H 7.101786 2.102375 2.149452 11.917444 4.950434 45 H 4.106826 8.251664 9.880014 5.631646 7.110418 46 H 2.446494 5.834632 7.995801 5.650908 4.848589 47 H 5.843178 9.665277 11.444199 3.491753 8.902299 48 H 4.841945 7.722815 9.882673 3.492727 7.245319 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485842 0.000000 16 C 3.155508 3.098503 1.395145 3.815141 4.486442 17 C 3.569548 3.636033 1.396256 3.627675 4.915251 18 C 3.672151 4.447702 5.904689 4.275332 2.218617 19 C 4.435578 4.400266 2.450294 4.834195 5.824308 20 C 4.743455 4.800817 2.441057 4.681252 6.168071 21 C 4.895602 2.530991 3.608444 6.110532 5.430697 22 C 3.911013 4.573592 6.187787 4.755677 2.436432 23 C 5.069219 5.083165 2.796028 5.175030 6.525591 24 C 4.937787 5.573439 7.042367 5.326472 3.582132 25 C 5.633838 3.474828 4.213064 6.560031 6.142632 26 C 6.167806 6.694091 8.331346 6.609504 4.727885 27 C 5.217892 5.847513 7.064498 5.360294 4.119883 28 C 7.359074 7.827542 9.436565 7.682012 5.975010 29 C 6.580025 7.114351 8.334201 6.632692 5.504952 30 C 7.540976 8.016008 9.442833 7.696679 6.304587 31 C 8.915093 9.339604 10.742344 9.001680 7.714766 32 H 1.094368 2.812889 2.632815 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830299 4.230587 3.123057 35 H 2.165039 4.183897 3.538287 1.090999 2.743275 36 H 2.170679 4.235196 2.692815 1.093000 3.440827 37 H 2.163039 4.699226 4.008577 1.093030 2.718600 38 H 3.219970 2.409442 2.727483 3.780881 3.745826 39 H 3.760613 3.869851 2.130228 3.643607 4.942691 40 H 5.145526 5.084806 3.426292 5.609417 6.464542 41 H 5.628007 5.708588 3.426351 5.389707 7.026208 42 H 5.085711 2.870560 3.918042 6.386626 5.614996 43 H 4.945182 5.450494 7.189333 5.796370 3.496388 44 H 6.480944 4.457806 5.010262 7.274789 6.979159 45 H 6.355212 6.854007 8.594166 6.924420 4.858817 46 H 4.564459 5.266469 6.225632 4.589162 3.712083 47 H 8.298765 8.720823 10.417309 8.661370 6.871732 48 H 7.043169 7.558905 8.588544 6.955552 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742929 4.286706 6.824451 4.499861 4.968229 22 C 6.655091 7.289585 1.372928 8.007930 8.556064 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794487 1.469611 9.264961 9.162601 25 C 4.875790 4.315908 7.250862 5.541420 5.041667 26 C 9.121914 9.147794 2.509695 10.487390 10.513593 27 C 8.121926 7.582178 2.480740 9.420571 8.951264 28 C 10.318910 10.143193 3.778383 11.676333 11.521391 29 C 9.442719 8.750447 3.760199 10.724182 10.108918 30 C 10.468095 9.970474 4.270543 11.789288 11.343134 31 C 11.813772 11.188306 5.698898 13.120283 12.550925 32 H 2.736801 3.854841 4.305786 3.967219 4.821429 33 H 4.135536 4.487626 3.626235 5.466239 5.743156 34 H 2.891639 4.124574 4.784495 4.168017 5.118429 35 H 4.549472 3.838848 4.088694 5.567742 4.988305 36 H 3.349526 3.001196 5.341947 4.130806 3.841533 37 H 4.529236 4.629442 4.294593 5.490616 5.573104 38 H 4.015420 2.894847 4.927246 5.069325 4.214413 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.673993 4.781630 7.097737 4.359197 5.342840 43 H 7.573633 8.328883 2.219606 8.915847 9.582158 44 H 5.761755 4.863846 7.955459 6.322327 5.494451 45 H 9.240553 9.535784 2.743937 10.609829 10.876865 46 H 7.364887 6.628330 2.668007 8.617153 7.984174 47 H 11.247141 11.170538 4.654010 12.613985 12.548042 48 H 9.786541 8.837161 4.627852 11.012299 10.161178 21 22 23 24 25 21 C 0.000000 22 C 6.868443 0.000000 23 C 5.038983 8.845299 0.000000 24 C 7.822929 2.537245 9.798542 0.000000 25 C 2.089115 7.657113 5.589879 7.950179 0.000000 26 C 8.853524 3.024510 11.096593 1.402835 9.053601 27 C 8.005985 3.774763 9.762022 1.402326 7.781962 28 C 9.896786 4.407602 12.201481 2.424256 9.884182 29 C 9.143520 4.956294 10.996047 2.425097 8.729009 30 C 10.032735 5.215390 12.161042 2.801133 9.740304 31 C 11.261549 6.620122 13.431404 4.229507 10.819982 32 H 4.931501 4.210801 4.840129 5.685581 6.023561 33 H 3.201740 3.816641 6.125735 4.655947 3.870454 34 H 2.644477 4.597126 5.108378 6.051335 4.134326 35 H 6.393955 4.864839 5.724126 4.889803 6.514669 36 H 6.129959 5.779640 4.312885 6.390401 6.560407 37 H 6.991924 4.636519 5.929627 5.351364 7.579341 38 H 3.676409 5.657940 5.116611 5.621728 3.139297 39 H 4.675008 7.272095 3.372335 7.416812 4.261143 40 H 5.010709 8.509405 2.162125 9.980684 6.289784 41 H 5.753911 9.428467 2.144576 9.834623 5.507645 42 H 1.081207 6.935637 5.136513 8.211287 3.148889 43 H 7.604450 1.080658 9.816735 2.947156 8.462685 44 H 3.134863 8.476539 6.176541 8.514334 1.081457 45 H 8.991418 2.727281 11.337955 2.164771 9.417784 46 H 7.415035 4.039685 8.860203 2.146300 7.087014 47 H 10.741421 5.067266 13.189919 3.407412 10.788513 48 H 9.482253 5.898444 11.151817 3.408553 8.844474 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719141 4.988039 6.826356 6.224570 7.048961 34 H 7.065619 6.527593 8.289611 7.834799 8.634452 35 H 6.234116 4.667638 7.172149 5.855044 7.014130 36 H 7.690387 6.349009 8.747323 7.589225 8.707678 37 H 6.521775 5.527203 7.615095 6.778840 7.731549 38 H 6.934472 5.295535 7.793356 6.371858 7.552317 39 H 8.799674 7.025500 9.687145 8.101299 9.380766 40 H 11.144440 10.244346 12.382249 11.575405 12.584804 41 H 11.211387 9.492074 12.146078 10.571759 11.859492 42 H 9.174032 8.553703 10.297416 9.747065 10.563088 43 H 2.916555 4.321329 4.252449 5.321092 5.296627 44 H 9.616474 8.197247 10.335552 9.023781 10.067108 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367493 3.256690 0.000000 34 H 9.997086 2.600971 1.779444 0.000000 35 H 8.255019 3.058773 4.260364 4.740988 0.000000 36 H 9.985875 2.497485 4.714734 4.522949 1.776257 37 H 9.039136 2.474508 4.855650 4.871220 1.774290 38 H 8.721140 4.031732 2.594625 3.460810 3.484217 39 H 10.529868 4.314589 4.524905 4.583842 3.535031 40 H 13.942528 4.492532 6.144225 4.648250 6.438454 41 H 13.004192 5.801150 6.596393 6.118808 5.549818 42 H 11.838001 4.892097 3.585256 2.543788 6.827014 43 H 6.630689 5.143461 4.655536 5.377454 5.921670 44 H 11.050402 6.955089 4.764699 5.186524 7.109861 45 H 4.579665 6.838756 5.895038 7.064023 6.708870 46 H 4.595678 5.569981 4.530102 6.041181 3.793598 47 H 2.674453 8.951056 7.700148 9.117716 8.197062 48 H 2.674571 8.045494 6.734093 8.373284 6.063013 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816128 0.000000 39 H 3.159287 4.701268 2.408961 0.000000 40 H 4.934322 6.135762 6.047780 4.950143 0.000000 41 H 4.512607 6.280344 4.763758 2.499239 4.299101 42 H 6.393949 7.165528 4.506867 5.345121 4.649763 43 H 6.815472 5.597762 6.651913 8.332620 9.349361 44 H 7.243796 8.325523 3.662887 4.643132 7.105526 45 H 8.009722 6.750288 7.443910 9.299822 11.177994 46 H 5.506965 4.896238 4.412219 6.015824 9.493016 47 H 9.738005 8.537564 8.813785 10.741166 13.281974 48 H 7.827735 7.179675 6.477060 8.082351 11.921169 41 42 43 44 45 41 H 0.000000 42 H 6.218172 0.000000 43 H 10.473693 7.599149 0.000000 44 H 5.769828 4.166138 9.284369 0.000000 45 H 11.646938 9.189557 2.251022 10.062830 0.000000 46 H 8.477680 8.025043 4.793501 7.477821 4.296686 47 H 13.194825 11.094912 4.700245 11.246423 2.452405 48 H 10.519139 10.173773 6.343578 9.022480 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8008565456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003222 -0.000002244 2 9 0.000000459 -0.000002388 -0.000000553 3 9 -0.000000289 0.000001432 0.000000297 4 8 -0.000000185 0.000001599 0.000000729 5 7 0.000000103 -0.000000909 0.000002904 6 7 0.000000038 -0.000000304 -0.000001497 7 7 -0.000000420 0.000000260 0.000004225 8 7 -0.000000192 -0.000000922 0.000005615 9 7 -0.000000431 0.000002510 -0.000000659 10 6 -0.000000092 0.000000060 0.000000198 11 6 0.000000121 -0.000000410 -0.000001691 12 6 0.000000138 -0.000001259 0.000001474 13 6 -0.000000197 0.000000408 0.000000134 14 6 -0.000000096 0.000001105 -0.000002913 15 6 0.000000321 -0.000001063 -0.000001730 16 6 0.000000222 -0.000000784 -0.000000169 17 6 -0.000000298 0.000002023 0.000000745 18 6 0.000000188 -0.000001265 -0.000001688 19 6 0.000000179 -0.000000511 -0.000000024 20 6 -0.000000480 0.000002391 0.000000614 21 6 0.000000449 -0.000002239 0.000004233 22 6 0.000000654 -0.000002855 -0.000002016 23 6 -0.000000227 0.000001139 0.000000164 24 6 0.000000179 -0.000000453 -0.000001484 25 6 -0.000000052 0.000000154 0.000005288 26 6 0.000000398 -0.000001336 -0.000001730 27 6 -0.000000160 0.000001297 -0.000001134 28 6 0.000000142 -0.000000565 -0.000001663 29 6 -0.000000176 0.000001997 -0.000000634 30 6 -0.000000087 0.000001127 -0.000001158 31 6 -0.000000480 0.000001830 -0.000000687 32 1 0.000000349 -0.000001410 -0.000002086 33 1 0.000000185 -0.000001557 0.000001498 34 1 0.000000417 -0.000002582 0.000001016 35 1 -0.000000280 0.000002123 -0.000002487 36 1 -0.000000167 0.000001619 -0.000002864 37 1 0.000000030 0.000000732 -0.000004195 38 1 -0.000000384 0.000001529 0.000001884 39 1 -0.000000573 0.000003014 0.000000857 40 1 0.000000256 -0.000001517 -0.000000397 41 1 -0.000000697 0.000003659 0.000000907 42 1 0.000000355 -0.000003063 0.000003797 43 1 0.000000790 -0.000003904 -0.000002282 44 1 -0.000000509 0.000001253 0.000006420 45 1 0.000000531 -0.000002679 -0.000002093 46 1 -0.000000343 0.000001938 -0.000000793 47 1 0.000000284 -0.000001319 -0.000001726 48 1 -0.000000591 0.000003316 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006420 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000045 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 54 Trust test= 0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00083 0.00228 0.00330 0.00420 Eigenvalues --- 0.00551 0.00982 0.01149 0.01383 0.01520 Eigenvalues --- 0.01803 0.01873 0.01899 0.02073 0.02086 Eigenvalues --- 0.02136 0.02143 0.02168 0.02173 0.02181 Eigenvalues --- 0.02184 0.02207 0.02213 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02294 0.02460 Eigenvalues --- 0.02499 0.02528 0.02905 0.03885 0.04844 Eigenvalues --- 0.04861 0.04983 0.05426 0.05586 0.05660 Eigenvalues --- 0.05693 0.05886 0.06454 0.06703 0.07194 Eigenvalues --- 0.07389 0.08115 0.08655 0.09246 0.12412 Eigenvalues --- 0.13167 0.14869 0.15340 0.15847 0.15985 Eigenvalues --- 0.15990 0.16002 0.16003 0.16005 0.16019 Eigenvalues --- 0.16052 0.16078 0.16111 0.16796 0.16928 Eigenvalues --- 0.17951 0.18540 0.19699 0.21884 0.21935 Eigenvalues --- 0.22507 0.22568 0.23229 0.23660 0.24045 Eigenvalues --- 0.24151 0.24334 0.24623 0.24932 0.24979 Eigenvalues --- 0.25086 0.25279 0.25856 0.26523 0.26804 Eigenvalues --- 0.27826 0.28396 0.29049 0.30064 0.30827 Eigenvalues --- 0.31992 0.32622 0.33726 0.34456 0.34499 Eigenvalues --- 0.34548 0.34598 0.34788 0.35077 0.35377 Eigenvalues --- 0.35402 0.35413 0.35421 0.35486 0.35529 Eigenvalues --- 0.35577 0.35625 0.35808 0.35861 0.36031 Eigenvalues --- 0.36350 0.41351 0.42095 0.42407 0.42604 Eigenvalues --- 0.43084 0.43727 0.45224 0.45557 0.46320 Eigenvalues --- 0.46602 0.46800 0.47444 0.47551 0.47752 Eigenvalues --- 0.48626 0.48972 0.49180 0.49704 0.52304 Eigenvalues --- 0.53096 0.54409 0.56406 0.57216 0.61483 Eigenvalues --- 0.62093 0.65327 1.26396 Eigenvalue 1 is 2.34D-06 Eigenvector: D91 D92 D89 D90 D15 1 -0.47638 -0.47502 -0.44268 -0.44132 -0.14286 D14 D13 D66 D19 D64 1 -0.14255 -0.13760 0.07990 0.07484 0.07423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.59482043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 0.00000 0.00000 2.84337 R21 2.06806 -0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 -0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 -0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 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2.10668 A59 2.25430 0.00000 0.00000 0.00000 0.00000 2.25430 A60 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 -0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 0.00000 0.00000 0.00000 2.00205 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10174 A71 2.07199 0.00000 0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 0.00000 -0.00000 -0.00000 2.07342 A74 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A77 2.09316 -0.00000 0.00000 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0.00000 1.13919 D48 -3.09458 -0.00000 0.00000 0.00000 0.00000 -3.09458 D49 0.05133 0.00000 0.00000 0.00000 0.00000 0.05133 D50 1.12799 -0.00000 0.00000 0.00001 0.00001 1.12799 D51 -2.00929 -0.00000 0.00000 0.00001 0.00001 -2.00929 D52 -0.98491 -0.00000 0.00000 0.00000 0.00000 -0.98490 D53 2.16100 -0.00000 0.00000 0.00000 0.00000 2.16100 D54 1.12659 -0.00000 0.00000 0.00001 0.00001 1.12660 D55 -0.97591 0.00000 0.00000 0.00001 0.00001 -0.97589 D56 -3.06481 -0.00000 0.00000 0.00001 0.00001 -3.06480 D57 -1.06910 0.00000 0.00000 0.00001 0.00001 -1.06909 D58 3.11159 0.00000 0.00000 0.00001 0.00001 3.11160 D59 1.02269 0.00000 0.00000 0.00001 0.00001 1.02270 D60 -3.11738 -0.00000 0.00000 0.00001 0.00001 -3.11736 D61 1.06331 0.00000 0.00000 0.00001 0.00001 1.06333 D62 -1.02559 -0.00000 0.00000 0.00001 0.00001 -1.02557 D63 1.92298 -0.00000 0.00000 -0.00003 -0.00003 1.92295 D64 -1.24649 -0.00000 0.00000 -0.00002 -0.00002 -1.24652 D65 -2.18048 -0.00000 0.00000 -0.00003 -0.00003 -2.18051 D66 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0.00001 0.00001 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000843 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-4.183781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702396 2.567299 2 9 0 -3.564851 -1.123710 1.733670 3 9 0 -6.998852 -1.094716 -1.439093 4 8 0 -0.862907 0.286177 -1.253055 5 7 0 -2.130343 2.033795 0.730989 6 7 0 1.549489 -1.022083 0.232242 7 7 0 -1.827274 2.736101 -0.380829 8 7 0 -3.508354 3.733224 0.739248 9 7 0 8.649990 0.932085 -1.676181 10 6 0 -1.553555 -0.210335 -0.135643 11 6 0 -0.885171 -1.562751 0.261371 12 6 0 -1.430500 0.801073 1.026855 13 6 0 -3.029080 -0.453226 -0.475042 14 6 0 -0.803286 -2.512680 -0.934691 15 6 0 0.478640 -1.383548 0.871174 16 6 0 -3.962353 -0.893987 0.463659 17 6 0 -3.506425 -0.242199 -1.770085 18 6 0 2.650078 -0.968143 1.057077 19 6 0 -5.297368 -1.116866 0.171784 20 6 0 -4.837835 -0.452356 -2.114298 21 6 0 -3.134226 2.638686 1.382392 22 6 0 2.402176 -1.305784 2.364546 23 6 0 -5.712286 -0.886642 -1.131033 24 6 0 3.945763 -0.567261 0.491167 25 6 0 -2.683520 3.743212 -0.332626 26 6 0 5.118659 -0.564156 1.260746 27 6 0 4.019860 -0.175488 -0.853281 28 6 0 6.328845 -0.179517 0.709320 29 6 0 5.225161 0.210790 -1.416416 30 6 0 6.388966 0.211437 -0.636105 31 6 0 7.635398 0.608652 -1.209588 32 1 0 -1.527609 -2.010140 1.026065 33 1 0 -0.372814 1.031086 1.179154 34 1 0 -1.846732 0.399837 1.950849 35 1 0 -0.147274 -2.099133 -1.702092 36 1 0 -1.794218 -2.673814 -1.366823 37 1 0 -0.404503 -3.479748 -0.617730 38 1 0 -1.062284 1.240252 -1.313443 39 1 0 -2.799438 0.089459 -2.522143 40 1 0 -5.985147 -1.457735 0.936377 41 1 0 -5.196014 -0.285494 -3.123842 42 1 0 -3.547708 2.257648 2.305892 43 1 0 3.084939 -1.341313 3.201440 44 1 0 -2.703868 4.507557 -1.097421 45 1 0 5.093467 -0.868671 2.301739 46 1 0 3.113863 -0.178004 -1.448683 47 1 0 7.229979 -0.181509 1.313104 48 1 0 5.271595 0.513147 -2.457243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433088 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599205 4.267178 6.292161 0.000000 5 N 5.062661 3.610127 6.180551 2.932063 0.000000 6 N 2.560012 5.331144 8.710497 3.120466 4.809189 7 N 5.919184 4.731640 6.522292 2.773609 1.349527 8 N 7.143232 4.958011 6.343322 4.780146 2.187931 9 N 9.346079 12.847402 15.781331 9.544185 11.100623 10 C 3.852391 2.893769 5.668542 1.404324 2.473834 11 C 2.830600 3.088868 6.362997 2.390087 3.834858 12 C 3.660216 2.959702 6.378202 2.405259 1.448074 13 C 5.010155 2.369601 4.135214 2.417503 2.906460 14 C 3.915969 4.083581 6.375742 2.817537 5.020558 15 C 1.747119 4.142613 7.831580 3.016634 4.301706 16 C 5.223985 1.350447 3.589022 3.734496 3.464049 17 C 6.250334 3.613416 3.610179 2.744938 3.650907 18 C 2.535391 6.253585 9.967383 4.387607 5.654236 19 C 6.531333 2.332626 2.343174 4.864477 4.502157 20 C 7.396599 4.108291 2.353407 4.133669 4.648345 21 C 5.944768 3.803217 6.069135 4.199854 1.340895 22 C 1.710663 6.003047 10.143547 5.126612 5.862169 23 C 7.490728 3.588063 1.339197 4.990678 4.982609 24 C 3.975980 7.633006 11.126038 5.185941 6.613780 25 C 7.060939 5.360341 6.576618 4.014089 2.087915 26 C 4.699286 8.714363 12.425969 6.543807 7.718680 27 C 4.971959 8.069652 11.072496 4.920810 6.724273 28 C 6.073625 9.991297 13.530734 7.469210 8.743974 29 C 6.289090 9.432298 12.293549 6.090727 7.876430 30 C 6.761405 10.318766 13.475329 7.278453 8.818649 31 C 8.185800 11.709374 14.734836 8.504533 10.058160 32 H 2.767669 2.331699 6.070379 3.302922 4.099240 33 H 3.265081 3.890982 7.434960 2.590507 2.072483 34 H 3.397811 2.306577 6.345844 3.353481 2.058716 35 H 4.380768 4.943252 6.929801 2.530508 5.189753 36 H 4.785047 3.892431 5.439392 3.105129 5.164821 37 H 3.825895 4.589967 7.060344 3.846553 5.932683 38 H 5.196691 4.597396 6.380493 0.976553 2.439295 39 H 6.458745 4.491056 4.495592 2.323668 3.848506 40 H 6.934624 2.570035 2.608110 5.837138 5.205044 41 H 8.352125 5.192178 2.596814 4.754204 5.444002 42 H 5.850220 3.429478 6.097019 4.874522 2.130576 43 H 2.445816 6.813327 11.103072 6.170636 6.685331 44 H 7.995405 6.361410 7.067466 4.607972 3.129140 45 H 4.430212 8.680681 12.659743 7.031972 7.941977 46 H 4.902781 7.458348 10.154184 4.008546 6.094647 47 H 6.772699 10.844030 14.521300 8.502865 9.636496 48 H 7.112998 9.915938 12.417154 6.255693 8.201578 6 7 8 9 10 6 N 0.000000 7 N 5.089432 0.000000 8 N 6.960731 2.252745 0.000000 9 N 7.607757 10.710064 12.708502 0.000000 10 C 3.228491 2.969262 4.487575 10.382231 0.000000 11 C 2.494141 4.447482 5.929317 10.044781 1.559932 12 C 3.582687 2.425559 3.605233 10.437426 1.545798 13 C 4.667669 3.409548 4.385267 11.822119 1.533415 14 C 3.019795 5.376338 7.009335 10.088640 2.549936 15 C 1.298310 4.884286 6.488057 8.866912 2.553414 16 C 5.518185 4.295260 4.657590 12.922254 2.574656 17 C 5.493614 3.690507 4.701142 12.213361 2.546786 18 C 1.376429 5.986290 7.754363 6.861524 4.434792 19 C 6.847780 5.214622 5.200572 14.217665 3.864253 20 C 6.828524 4.715363 5.237300 13.565768 3.841893 21 C 6.054854 2.196944 1.323488 12.293702 3.594422 22 C 2.313932 6.462365 7.935211 7.769859 4.806117 23 C 7.389873 5.364736 5.449626 14.487233 4.329346 24 C 2.452761 6.708244 8.609273 5.392141 5.546421 25 C 6.398865 1.322783 1.352540 11.753980 4.116571 26 C 3.742525 7.863361 9.652191 4.830587 6.825945 27 C 2.828041 6.549010 8.630654 4.831355 5.619534 28 C 4.876450 8.729921 10.586828 3.509130 7.927619 29 C 4.212910 7.562174 9.660679 3.509587 6.911491 30 C 5.069136 8.599168 10.594882 2.591008 7.969441 31 C 6.463471 9.734220 11.736444 1.162633 9.287677 32 H 3.327904 4.959431 6.082092 10.933543 2.142321 33 H 2.967725 2.730582 4.162533 9.464340 2.159622 34 H 4.063223 3.300792 3.916687 11.118445 2.193562 35 H 2.789388 5.286551 7.160544 9.304881 2.828241 36 H 4.057783 5.499131 6.958730 11.053493 2.764498 37 H 3.252792 6.381001 7.968830 10.127608 3.498828 38 H 3.785321 1.921598 4.051136 9.723931 1.932035 39 H 5.266434 3.540486 4.941281 11.511519 2.708779 40 H 7.579996 6.050719 5.754947 15.057355 4.726970 41 H 7.570183 5.291745 5.824238 13.974622 4.711952 42 H 6.406097 3.226032 2.152498 12.899530 4.003584 43 H 3.357924 7.320368 8.676684 7.741403 5.825021 44 H 7.101829 2.102375 2.149452 11.917595 4.950428 45 H 4.106840 8.251497 9.879784 5.631646 7.110354 46 H 2.446476 5.834994 7.996156 5.650907 4.848702 47 H 5.843183 9.665179 11.444048 3.491754 8.902256 48 H 4.841935 7.723143 9.883013 3.492725 7.245406 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523825 2.526741 0.000000 14 C 1.529587 3.901541 3.067049 0.000000 15 C 1.504644 2.905447 3.870645 2.485844 0.000000 16 C 3.155505 3.098499 1.395145 3.815135 4.486442 17 C 3.569544 3.636036 1.396255 3.627662 4.915248 18 C 3.672151 4.447714 5.904689 4.275331 2.218617 19 C 4.435575 4.400262 2.450293 4.834187 5.824306 20 C 4.743451 4.800818 2.441056 4.681238 6.168068 21 C 4.895611 2.530990 3.608467 6.110542 5.430701 22 C 3.911013 4.573584 6.187783 4.755686 2.436431 23 C 5.069215 5.083164 2.796027 5.175019 6.525589 24 C 4.937786 5.573465 7.042372 5.326462 3.582132 25 C 5.633838 3.474828 4.213049 6.560027 6.142643 26 C 6.167813 6.694030 8.331321 6.609548 4.727891 27 C 5.217880 5.847650 7.064542 5.360208 4.119878 28 C 7.359078 7.827504 9.436545 7.682039 5.975013 29 C 6.580013 7.114481 8.334242 6.632611 5.504947 30 C 7.540973 8.016056 9.442844 7.696652 6.304587 31 C 8.915089 9.339658 10.742357 9.001648 7.714766 32 H 1.094368 2.812890 2.632816 2.149827 2.107521 33 H 2.798719 1.093070 3.463423 4.148726 2.578814 34 H 2.762370 1.089956 2.830302 4.230588 3.123062 35 H 2.165037 4.183900 3.538286 1.090998 2.743269 36 H 2.170678 4.235189 2.692799 1.093000 3.440828 37 H 2.163040 4.699230 4.008566 1.093030 2.718608 38 H 3.219974 2.409451 2.727465 3.780877 3.745841 39 H 3.760607 3.869855 2.130227 3.643591 4.942686 40 H 5.145524 5.084802 3.426292 5.609411 6.464542 41 H 5.628003 5.708591 3.426350 5.389693 7.026206 42 H 5.085727 2.870560 3.918087 6.386647 5.614998 43 H 4.945181 5.450489 7.189329 5.796377 3.496387 44 H 6.480942 4.457807 5.010238 7.274780 6.979172 45 H 6.355231 6.853869 8.594118 6.924517 4.858831 46 H 4.564437 5.266699 6.225711 4.589004 3.712071 47 H 8.298773 8.720740 10.417273 8.661425 6.871737 48 H 7.043151 7.559095 8.588608 6.955427 6.135815 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639419 6.813396 0.000000 19 C 1.384605 2.782693 7.997985 0.000000 20 C 2.758146 1.391151 8.148159 2.424648 0.000000 21 C 3.742946 4.286740 6.824457 4.499880 4.968265 22 C 6.655087 7.289578 1.372928 8.007926 8.556059 23 C 2.367564 2.385271 8.644281 1.386540 1.385669 24 C 7.914911 7.794487 1.469612 9.264964 9.162601 25 C 4.875767 4.315896 7.250890 5.541389 5.041648 26 C 9.121892 9.147768 2.509698 10.487371 10.513572 27 C 8.121964 7.582212 2.480740 9.420599 8.951289 28 C 10.318894 10.143170 3.778385 11.676318 11.521371 29 C 9.442755 8.750478 3.760200 10.724210 10.108941 30 C 10.468106 9.970479 4.270545 11.789295 11.343136 31 C 11.813785 11.188312 5.698901 13.120291 12.550927 32 H 2.736801 3.854840 4.305785 3.967218 4.821428 33 H 4.135533 4.487626 3.626251 5.466235 5.743156 34 H 2.891638 4.124578 4.784506 4.168015 5.118432 35 H 4.549471 3.838844 4.088682 5.567740 4.988301 36 H 3.349516 3.001170 5.341944 4.130794 3.841510 37 H 4.529223 4.629424 4.294602 5.490599 5.573083 38 H 4.015403 2.894823 4.927271 5.069303 4.214388 39 H 3.351799 1.084167 6.605040 3.866797 2.148247 40 H 2.152434 3.866075 8.649935 1.083436 3.410826 41 H 3.842180 2.165466 8.916683 3.400383 1.084119 42 H 3.674038 4.781687 7.097734 4.359251 5.342904 43 H 7.573630 8.328877 2.219607 8.915844 9.582154 44 H 5.761721 4.863821 7.955495 6.322283 5.494414 45 H 9.240511 9.535741 2.743944 10.609795 10.876831 46 H 7.364952 6.628396 2.668005 8.617203 7.984223 47 H 11.247110 11.170501 4.654013 12.613957 12.548010 48 H 9.786597 8.837214 4.627852 11.012343 10.161219 21 22 23 24 25 21 C 0.000000 22 C 6.868422 0.000000 23 C 5.039011 8.845295 0.000000 24 C 7.822955 2.537247 9.798543 0.000000 25 C 2.089114 7.657115 5.589850 7.950234 0.000000 26 C 8.853424 3.024511 11.096575 1.402835 9.053522 27 C 8.006170 3.774769 9.762046 1.402326 7.782198 28 C 9.896717 4.407605 12.201465 2.424255 9.884138 29 C 9.143706 4.956300 10.996069 2.425097 8.729253 30 C 10.032799 5.215396 12.161045 2.801134 9.740408 31 C 11.261625 6.620129 13.431408 4.229509 10.820102 32 H 4.931508 4.210802 4.840128 5.685580 6.023557 33 H 3.201731 3.816633 6.125733 4.655980 3.870461 34 H 2.644472 4.597119 5.108379 6.051359 4.134323 35 H 6.393970 4.864837 5.724124 4.889782 6.514674 36 H 6.129964 5.779649 4.312868 6.390390 6.560384 37 H 6.991932 4.636543 5.929607 5.351360 7.579338 38 H 3.676423 5.657949 5.116587 5.621767 3.139302 39 H 4.675044 7.272085 3.372335 7.416810 4.261143 40 H 5.010723 8.509403 2.162125 9.980688 6.289751 41 H 5.753950 9.428461 2.144575 9.834621 5.507630 42 H 1.081207 6.935605 5.136576 8.211301 3.148888 43 H 7.604430 1.080658 9.816731 2.947160 8.462691 44 H 3.134862 8.476547 6.176495 8.514400 1.081457 45 H 8.991200 2.727280 11.337924 2.164773 9.417583 46 H 7.415345 4.039691 8.860247 2.146299 7.087395 47 H 10.741277 5.067268 13.189891 3.407412 10.788388 48 H 9.482538 5.898451 11.151855 3.408553 8.844839 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384401 2.788037 0.000000 29 C 2.789100 1.385309 2.426769 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716712 2.451632 2.451594 1.428375 32 H 6.805794 6.137777 8.073127 7.516525 8.388705 33 H 5.719067 4.988206 6.826312 6.224724 7.049018 34 H 7.065564 6.527714 8.289578 7.834914 8.634497 35 H 6.234149 4.667536 7.172165 5.854948 7.014092 36 H 7.690426 6.348926 8.747345 7.589142 8.707647 37 H 6.521861 5.527080 7.615154 6.778723 7.731520 38 H 6.934436 5.295683 7.793337 6.371999 7.552376 39 H 8.799643 7.025533 9.687118 8.101330 9.380767 40 H 11.144425 10.244374 12.382237 11.575432 12.584813 41 H 11.211367 9.492095 12.146058 10.571778 11.859491 42 H 9.173921 8.553866 10.297336 9.747228 10.563135 43 H 2.916554 4.321342 4.252453 5.321106 5.296638 44 H 9.616401 8.197502 10.335516 9.024050 10.067229 45 H 1.084911 3.404011 2.129998 3.873920 3.387607 46 H 3.392540 1.084131 3.872091 2.147040 3.396799 47 H 2.146353 3.872741 1.084712 3.409321 2.158964 48 H 3.873940 2.147965 3.409499 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788611 0.000000 33 H 8.367556 3.256692 0.000000 34 H 9.997137 2.600972 1.779445 0.000000 35 H 8.254977 3.058772 4.260366 4.740990 0.000000 36 H 9.985838 2.497490 4.714729 4.522945 1.776257 37 H 9.039100 2.474506 4.855659 4.871222 1.774291 38 H 8.721203 4.031733 2.594640 3.460817 3.484219 39 H 10.529870 4.314586 4.524906 4.583846 3.535024 40 H 13.942538 4.492532 6.144222 4.648248 6.438453 41 H 13.004191 5.801149 6.596394 6.118812 5.549814 42 H 11.838060 4.892113 3.585240 2.543784 6.827037 43 H 6.630702 5.143461 4.655532 5.377449 5.921665 44 H 11.050542 6.955082 4.764710 5.186521 7.109863 45 H 4.579663 6.838782 5.894870 7.063893 6.708954 46 H 4.595679 5.569952 4.530380 6.041376 3.793411 47 H 2.674452 8.951068 7.700051 9.117640 8.197106 48 H 2.674571 8.045470 6.734314 8.373451 6.062870 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982271 4.816129 0.000000 39 H 3.159258 4.701250 2.408938 0.000000 40 H 4.934315 6.135746 6.047760 4.950143 0.000000 41 H 4.512582 6.280321 4.763734 2.499241 4.299100 42 H 6.393972 7.165544 4.506885 5.345173 4.649812 43 H 6.815480 5.597783 6.651925 8.332612 9.349360 44 H 7.243765 8.325517 3.662888 4.643119 7.105480 45 H 8.009812 6.750459 7.443814 9.299774 11.177965 46 H 5.506817 4.896009 4.412476 6.015894 9.493062 47 H 9.738055 8.537670 8.813727 10.741124 13.281951 48 H 7.827608 7.179492 6.477267 8.082406 11.921211 41 42 43 44 45 41 H 0.000000 42 H 6.218239 0.000000 43 H 10.473688 7.599115 0.000000 44 H 5.769793 4.166137 9.284384 0.000000 45 H 11.646907 9.189330 2.251007 10.062632 0.000000 46 H 8.477722 8.025321 4.793514 7.478226 4.296687 47 H 13.194794 11.094758 4.700246 11.246301 2.452402 48 H 10.519173 10.174028 6.343594 9.022884 4.958736 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480058 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624456 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8000614814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000006 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2913 1148. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001260 -0.000003192 -0.000001662 2 9 0.000000213 -0.000002369 -0.000000551 3 9 -0.000000701 0.000001386 0.000000080 4 8 -0.000001119 0.000001500 0.000000389 5 7 -0.000000106 -0.000000896 0.000003401 6 7 -0.000000001 -0.000000239 -0.000002087 7 7 -0.000000326 0.000000665 0.000004003 8 7 -0.000000269 -0.000000526 0.000005894 9 7 0.000000089 0.000002651 -0.000000722 10 6 0.000000040 0.000000105 0.000000058 11 6 0.000000115 -0.000000341 -0.000001288 12 6 0.000000236 -0.000002025 0.000001560 13 6 0.000000208 0.000000360 0.000001058 14 6 -0.000000048 0.000001308 -0.000002499 15 6 -0.000000083 -0.000001026 -0.000002295 16 6 0.000000562 -0.000000656 -0.000000378 17 6 -0.000000529 0.000002114 0.000000315 18 6 0.000000905 -0.000001122 -0.000001401 19 6 -0.000000529 -0.000000612 -0.000000424 20 6 -0.000000139 0.000002614 0.000000293 21 6 0.000000015 -0.000002420 0.000004290 22 6 0.000000190 -0.000003068 -0.000002330 23 6 0.000000321 0.000001004 0.000001094 24 6 -0.000000302 -0.000000421 -0.000001518 25 6 0.000000083 0.000000168 0.000004736 26 6 0.000000045 -0.000001645 -0.000001344 27 6 -0.000000117 0.000001122 -0.000000471 28 6 0.000000872 -0.000000444 -0.000001607 29 6 -0.000000514 0.000002266 -0.000001715 30 6 -0.000000295 0.000000911 -0.000000393 31 6 -0.000000755 0.000001801 -0.000000977 32 1 0.000000274 -0.000001335 -0.000002284 33 1 0.000000206 -0.000001412 0.000001569 34 1 0.000000608 -0.000002540 0.000001017 35 1 -0.000000222 0.000001984 -0.000002733 36 1 -0.000000083 0.000001493 -0.000002881 37 1 0.000000110 0.000000735 -0.000004219 38 1 0.000000032 0.000001423 0.000002104 39 1 -0.000000780 0.000003028 0.000000685 40 1 0.000000372 -0.000001484 -0.000000336 41 1 -0.000000600 0.000003668 0.000000895 42 1 0.000000611 -0.000003286 0.000003590 43 1 0.000000764 -0.000003914 -0.000002121 44 1 -0.000000475 0.000001241 0.000006414 45 1 0.000000476 -0.000002594 -0.000002263 46 1 -0.000000166 0.000002071 -0.000000965 47 1 0.000000173 -0.000001362 -0.000001665 48 1 -0.000000618 0.000003311 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000183 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 44 55 DE= 5.05D-11 DEPred=-4.18D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 4.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00046 0.00222 0.00330 0.00451 Eigenvalues --- 0.00549 0.00981 0.01178 0.01378 0.01512 Eigenvalues --- 0.01804 0.01886 0.01908 0.02072 0.02089 Eigenvalues --- 0.02136 0.02143 0.02157 0.02170 0.02181 Eigenvalues --- 0.02184 0.02206 0.02213 0.02219 0.02239 Eigenvalues --- 0.02249 0.02268 0.02277 0.02293 0.02447 Eigenvalues --- 0.02501 0.02527 0.02916 0.03892 0.04658 Eigenvalues --- 0.04831 0.04947 0.05473 0.05600 0.05685 Eigenvalues --- 0.05735 0.05881 0.06423 0.06705 0.06993 Eigenvalues --- 0.07344 0.08097 0.08591 0.09283 0.12312 Eigenvalues --- 0.13968 0.14650 0.14949 0.15815 0.15972 Eigenvalues --- 0.15985 0.16002 0.16003 0.16003 0.16016 Eigenvalues --- 0.16030 0.16056 0.16117 0.16755 0.16977 Eigenvalues --- 0.17763 0.18471 0.19802 0.21591 0.21965 Eigenvalues --- 0.22494 0.22594 0.23134 0.23505 0.24002 Eigenvalues --- 0.24163 0.24539 0.24592 0.24910 0.24987 Eigenvalues --- 0.25044 0.25221 0.25794 0.26490 0.26753 Eigenvalues --- 0.28235 0.28325 0.28968 0.29836 0.31054 Eigenvalues --- 0.31871 0.32811 0.33552 0.34453 0.34492 Eigenvalues --- 0.34539 0.34581 0.34787 0.35079 0.35330 Eigenvalues --- 0.35397 0.35404 0.35418 0.35472 0.35518 Eigenvalues --- 0.35598 0.35626 0.35772 0.35893 0.35988 Eigenvalues --- 0.36245 0.41159 0.41901 0.42430 0.42638 Eigenvalues --- 0.42902 0.43826 0.45146 0.45551 0.46176 Eigenvalues --- 0.46595 0.46794 0.47378 0.47593 0.47798 Eigenvalues --- 0.48422 0.48819 0.48956 0.49661 0.51837 Eigenvalues --- 0.53127 0.54253 0.56204 0.57315 0.61503 Eigenvalues --- 0.62391 0.65255 1.26146 Eigenvalue 1 is 4.76D-06 Eigenvector: D91 D92 D89 D90 D15 1 -0.44811 -0.44664 -0.41477 -0.41330 -0.22947 D14 D13 D19 D18 D8 1 -0.22946 -0.21923 0.13790 0.10476 -0.09663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.27761987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51111 0.48889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60107 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84337 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R47 2.65009 0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 -0.00000 0.00000 2.69924 A1 1.56367 0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 -0.00000 -0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A39 2.08242 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 A44 2.09287 -0.00000 -0.00000 -0.00000 -0.00000 2.09286 A45 2.00057 0.00000 0.00000 -0.00000 0.00000 2.00057 A46 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20557 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 -0.00000 -0.00000 -0.00000 -0.00000 2.11059 A50 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A54 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 0.00000 0.00000 0.00000 0.00000 2.21232 A57 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 -0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 -0.00000 0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10174 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A80 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A82 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A85 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 0.00000 -0.00000 3.12358 D3 -0.00410 0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D4 3.13643 -0.00000 -0.00001 -0.00000 -0.00001 3.13642 D5 -2.80978 0.00000 0.00002 0.00001 0.00003 -2.80975 D6 -0.72977 0.00000 0.00002 0.00001 0.00003 -0.72974 D7 1.39170 0.00000 0.00002 0.00001 0.00003 1.39173 D8 3.10488 0.00000 -0.00000 0.00001 0.00001 3.10489 D9 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D10 -0.98544 -0.00000 -0.00001 0.00000 -0.00001 -0.98546 D11 1.10063 0.00000 -0.00001 0.00000 -0.00001 1.10062 D12 -3.12290 -0.00000 -0.00001 0.00000 -0.00001 -3.12291 D13 2.11050 -0.00000 -0.00002 0.00001 -0.00001 2.11049 D14 -2.08661 0.00000 -0.00002 0.00001 -0.00000 -2.08661 D15 -0.02696 -0.00000 -0.00002 0.00001 -0.00001 -0.02696 D16 -0.00541 -0.00000 -0.00000 0.00000 -0.00000 -0.00541 D17 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10515 -0.00000 0.00000 -0.00001 -0.00001 -3.10516 D19 0.04385 -0.00000 0.00000 -0.00001 -0.00001 0.04384 D20 -0.00735 -0.00000 0.00000 -0.00000 0.00000 -0.00735 D21 -3.12283 0.00000 0.00000 -0.00000 0.00000 -3.12282 D22 0.00415 0.00000 -0.00000 0.00000 -0.00000 0.00415 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D26 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92268 0.00000 0.00000 0.00000 0.00001 -0.92267 D31 1.24537 0.00000 0.00000 0.00000 0.00001 1.24537 D32 -2.98938 0.00000 0.00000 0.00000 0.00001 -2.98937 D33 -2.99324 0.00000 0.00000 0.00000 0.00000 -2.99323 D34 -0.82519 -0.00000 0.00000 0.00000 0.00000 -0.82519 D35 1.22325 0.00000 0.00000 0.00000 0.00001 1.22325 D36 1.17386 0.00000 0.00000 0.00000 0.00001 1.17386 D37 -2.94128 -0.00000 0.00000 0.00000 0.00001 -2.94128 D38 -0.89284 -0.00000 0.00000 0.00000 0.00001 -0.89284 D39 1.16711 -0.00000 -0.00000 -0.00000 -0.00001 1.16710 D40 -0.91740 -0.00000 -0.00000 -0.00000 -0.00001 -0.91740 D41 -3.01837 -0.00000 -0.00000 -0.00000 -0.00001 -3.01838 D42 -3.06478 -0.00000 -0.00000 -0.00000 -0.00001 -3.06479 D43 1.13390 -0.00000 -0.00000 -0.00000 -0.00001 1.13390 D44 -0.96708 -0.00000 -0.00000 -0.00000 -0.00000 -0.96708 D45 -0.95852 0.00000 -0.00000 -0.00000 -0.00001 -0.95853 D46 -3.04302 0.00000 -0.00000 -0.00000 -0.00001 -3.04303 D47 1.13919 0.00000 -0.00000 -0.00000 -0.00001 1.13918 D48 -3.09458 -0.00000 -0.00000 -0.00000 -0.00000 -3.09458 D49 0.05133 -0.00000 -0.00000 -0.00000 -0.00000 0.05133 D50 1.12799 -0.00000 -0.00000 -0.00000 -0.00001 1.12798 D51 -2.00929 -0.00000 -0.00000 -0.00000 -0.00001 -2.00929 D52 -0.98490 0.00000 -0.00000 -0.00000 -0.00000 -0.98491 D53 2.16100 0.00000 -0.00000 -0.00000 -0.00000 2.16100 D54 1.12660 -0.00000 -0.00001 -0.00000 -0.00001 1.12659 D55 -0.97589 -0.00000 -0.00001 -0.00000 -0.00001 -0.97591 D56 -3.06480 -0.00000 -0.00001 -0.00000 -0.00001 -3.06481 D57 -1.06909 0.00000 -0.00001 -0.00000 -0.00001 -1.06910 D58 3.11160 -0.00000 -0.00001 -0.00001 -0.00001 3.11159 D59 1.02270 -0.00000 -0.00001 -0.00000 -0.00001 1.02269 D60 -3.11736 0.00000 -0.00001 -0.00000 -0.00001 -3.11737 D61 1.06333 -0.00000 -0.00001 -0.00001 -0.00001 1.06332 D62 -1.02557 0.00000 -0.00001 -0.00000 -0.00001 -1.02559 D63 1.92295 -0.00000 0.00001 -0.00000 0.00001 1.92296 D64 -1.24652 -0.00000 0.00001 -0.00000 0.00001 -1.24651 D65 -2.18051 0.00000 0.00001 -0.00000 0.00001 -2.18049 D66 0.93321 0.00000 0.00001 -0.00000 0.00001 0.93322 D67 -0.11508 0.00000 0.00001 -0.00000 0.00001 -0.11507 D68 2.99864 0.00000 0.00001 -0.00000 0.00001 2.99865 D69 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D71 3.13604 0.00000 0.00000 0.00000 0.00000 3.13605 D72 -0.00469 0.00000 0.00000 0.00000 0.00000 -0.00469 D73 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D74 0.00814 -0.00000 -0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 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0.00000 -0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.427532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702394 2.567304 2 9 0 -3.564852 -1.123697 1.733683 3 9 0 -6.998865 -1.094728 -1.439066 4 8 0 -0.862920 0.286147 -1.253076 5 7 0 -2.130327 2.033799 0.730955 6 7 0 1.549484 -1.022084 0.232243 7 7 0 -1.827242 2.736095 -0.380865 8 7 0 -3.508318 3.733244 0.739197 9 7 0 8.649983 0.932130 -1.676155 10 6 0 -1.553558 -0.210347 -0.135651 11 6 0 -0.885176 -1.562758 0.261380 12 6 0 -1.430493 0.801074 1.026834 13 6 0 -3.029086 -0.453237 -0.475037 14 6 0 -0.803292 -2.512705 -0.934669 15 6 0 0.478636 -1.383549 0.871178 16 6 0 -3.962357 -0.893987 0.463671 17 6 0 -3.506438 -0.242220 -1.770081 18 6 0 2.650074 -0.968143 1.057078 19 6 0 -5.297374 -1.116866 0.171805 20 6 0 -4.837850 -0.452377 -2.114285 21 6 0 -3.134207 2.638704 1.382349 22 6 0 2.402174 -1.305782 2.364547 23 6 0 -5.712297 -0.886654 -1.131012 24 6 0 3.945758 -0.567257 0.491170 25 6 0 -2.683477 3.743217 -0.332672 26 6 0 5.118672 -0.564258 1.260721 27 6 0 4.019836 -0.175370 -0.853247 28 6 0 6.328858 -0.179607 0.709301 29 6 0 5.225136 0.210919 -1.416376 30 6 0 6.388958 0.211463 -0.636091 31 6 0 7.635389 0.608688 -1.209568 32 1 0 -1.527614 -2.010137 1.026080 33 1 0 -0.372805 1.031083 1.179129 34 1 0 -1.846725 0.399852 1.950834 35 1 0 -0.147288 -2.099167 -1.702082 36 1 0 -1.794225 -2.673854 -1.366791 37 1 0 -0.404499 -3.479766 -0.617694 38 1 0 -1.062270 1.240227 -1.313461 39 1 0 -2.799455 0.089430 -2.522146 40 1 0 -5.985150 -1.457727 0.936405 41 1 0 -5.196032 -0.285523 -3.123829 42 1 0 -3.547698 2.257673 2.305847 43 1 0 3.084937 -1.341298 3.201443 44 1 0 -2.703812 4.507558 -1.097471 45 1 0 5.093494 -0.868873 2.301686 46 1 0 3.113826 -0.177805 -1.448629 47 1 0 7.230005 -0.181684 1.313064 48 1 0 5.271555 0.513366 -2.457178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433089 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599217 4.267181 6.292156 0.000000 5 N 5.062669 3.610139 6.180561 2.932062 0.000000 6 N 2.560014 5.331143 8.710501 3.120470 4.809172 7 N 5.919186 4.731659 6.522322 2.773611 1.349527 8 N 7.143239 4.958031 6.343348 4.780143 2.187931 9 N 9.346075 12.847397 15.781343 9.544192 11.100582 10 C 3.852398 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088870 6.363000 2.390088 3.834857 12 C 3.660223 2.959707 6.378205 2.405261 1.448075 13 C 5.010158 2.369601 4.135215 2.417501 2.906464 14 C 3.915962 4.083584 6.375751 2.817537 5.020560 15 C 1.747120 4.142613 7.831582 3.016639 4.301700 16 C 5.223986 1.350447 3.589023 3.734494 3.464058 17 C 6.250339 3.613416 3.610179 2.744932 3.650907 18 C 2.535391 6.253583 9.967386 4.387617 5.654224 19 C 6.531334 2.332626 2.343174 4.864475 4.502169 20 C 7.396603 4.108291 2.353407 4.133662 4.648348 21 C 5.944778 3.803230 6.069142 4.199849 1.340895 22 C 1.710662 6.003045 10.143548 5.126624 5.862166 23 C 7.490729 3.588062 1.339197 4.990673 4.982617 24 C 3.975978 7.633003 11.126042 5.185950 6.613758 25 C 7.060942 5.360364 6.576655 4.014089 2.087915 26 C 4.699281 8.714371 12.425979 6.543838 7.718714 27 C 4.971959 8.069636 11.072496 4.920789 6.724182 28 C 6.073621 9.991304 13.530747 7.469238 8.743995 29 C 6.289089 9.432283 12.293552 6.090710 7.876342 30 C 6.761401 10.318761 13.475337 7.278460 8.818614 31 C 8.185796 11.709368 14.734846 8.504539 10.058121 32 H 2.767668 2.331699 6.070379 3.302921 4.099241 33 H 3.265087 3.890986 7.434964 2.590514 2.072482 34 H 3.397818 2.306581 6.345844 3.353482 2.058718 35 H 4.380770 4.943255 6.929804 2.530506 5.189751 36 H 4.785038 3.892435 5.439406 3.105136 5.164833 37 H 3.825878 4.589974 7.060362 3.846551 5.932683 38 H 5.196689 4.597406 6.380513 0.976553 2.439290 39 H 6.458753 4.491057 4.495591 2.323662 3.848502 40 H 6.934622 2.570032 2.608112 5.837136 5.205057 41 H 8.352128 5.192178 2.596815 4.754197 5.444003 42 H 5.850230 3.429480 6.097010 4.874514 2.130574 43 H 2.445815 6.813323 11.103071 6.170648 6.685325 44 H 7.995406 6.361436 7.067516 4.607973 3.129140 45 H 4.430204 8.680698 12.659754 7.032017 7.942058 46 H 4.902784 7.458322 10.154180 4.008491 6.094499 47 H 6.772693 10.844043 14.521316 8.502904 9.636547 48 H 7.112998 9.915915 12.417154 6.255659 8.201448 6 7 8 9 10 6 N 0.000000 7 N 5.089410 0.000000 8 N 6.960712 2.252745 0.000000 9 N 7.607760 10.710010 12.708440 0.000000 10 C 3.228488 2.969268 4.487578 10.382228 0.000000 11 C 2.494142 4.447484 5.929320 10.044787 1.559932 12 C 3.582673 2.425558 3.605234 10.437400 1.545798 13 C 4.667669 3.409566 4.385277 11.822122 1.533415 14 C 3.019799 5.376345 7.009342 10.088661 2.549938 15 C 1.298310 4.884277 6.488051 8.866914 2.553414 16 C 5.518184 4.295282 4.657610 12.922254 2.574658 17 C 5.493617 3.690525 4.701148 12.213373 2.546785 18 C 1.376430 5.986270 7.754347 6.861523 4.434793 19 C 6.847781 5.214650 5.200599 14.217669 3.864255 20 C 6.828528 4.715385 5.237312 13.565782 3.841893 21 C 6.054839 2.196944 1.323488 12.293655 3.594421 22 C 2.313933 6.462354 7.935205 7.769854 4.806120 23 C 7.389876 5.364763 5.449648 14.487243 4.329346 24 C 2.452762 6.708212 8.609244 5.392141 5.546420 25 C 6.398842 1.322783 1.352540 11.753913 4.116576 26 C 3.742523 7.863388 9.652227 4.830587 6.825963 27 C 2.828047 6.548901 8.630542 4.831355 5.619510 28 C 4.876450 8.729934 10.586847 3.509128 7.927634 29 C 4.212916 7.562066 9.660564 3.509587 6.911470 30 C 5.069137 8.599120 10.594831 2.591008 7.969438 31 C 6.463473 9.734167 11.736386 1.162633 9.287673 32 H 3.327905 4.959434 6.082098 10.933548 2.142321 33 H 2.967707 2.730574 4.162530 9.464309 2.159623 34 H 4.063212 3.300793 3.916690 11.118419 2.193561 35 H 2.789400 5.286551 7.160544 9.304912 2.828241 36 H 4.057789 5.499154 6.958751 11.053520 2.764507 37 H 3.252790 6.381004 7.968837 10.127626 3.498829 38 H 3.785302 1.921598 4.051134 9.723905 1.932036 39 H 5.266441 3.540497 4.941278 11.511536 2.708779 40 H 7.579995 6.050747 5.754977 15.057356 4.726972 41 H 7.570187 5.291765 5.824246 13.974640 4.711950 42 H 6.406083 3.226031 2.152499 12.899489 4.003577 43 H 3.357925 7.320353 8.676673 7.741393 5.825023 44 H 7.101803 2.102375 2.149452 11.917517 4.950435 45 H 4.106832 8.251573 9.879880 5.631646 7.110385 46 H 2.446488 5.834818 7.995980 5.650907 4.848654 47 H 5.843182 9.665225 11.444107 3.491754 8.902280 48 H 4.841942 7.722986 9.882844 3.492726 7.245372 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395144 3.815140 4.486441 17 C 3.569547 3.636034 1.396256 3.627674 4.915251 18 C 3.672151 4.447705 5.904690 4.275332 2.218618 19 C 4.435577 4.400266 2.450294 4.834194 5.824306 20 C 4.743454 4.800817 2.441057 4.681250 6.168070 21 C 4.895610 2.530991 3.608467 6.110545 5.430696 22 C 3.911013 4.573583 6.187784 4.755681 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937788 5.573450 7.042373 5.326468 3.582133 25 C 5.633841 3.474828 4.213068 6.560035 6.142634 26 C 6.167810 6.694058 8.331336 6.609527 4.727887 27 C 5.217890 5.847584 7.064528 5.360254 4.119882 28 C 7.359077 7.827522 9.436559 7.682027 5.975012 29 C 6.580023 7.114419 8.334231 6.632655 5.504951 30 C 7.540977 8.016033 9.442845 7.696668 6.304588 31 C 8.915094 9.339633 10.742358 9.001667 7.714767 32 H 1.094368 2.812888 2.632814 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578805 34 H 2.762367 1.089956 2.830299 4.230587 3.123056 35 H 2.165039 4.183898 3.538289 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699226 4.008576 1.093030 2.718601 38 H 3.219971 2.409445 2.727479 3.780880 3.745830 39 H 3.760613 3.869852 2.130228 3.643606 4.942692 40 H 5.145525 5.084806 3.426292 5.609416 6.464541 41 H 5.628006 5.708589 3.426351 5.389706 7.026208 42 H 5.085722 2.870559 3.918075 6.386644 5.614993 43 H 4.945181 5.450486 7.189328 5.796373 3.496388 44 H 6.480946 4.457807 5.010261 7.274791 6.979162 45 H 6.355220 6.853932 8.594141 6.924468 4.858822 46 H 4.564454 5.266589 6.225682 4.589088 3.712081 47 H 8.298769 8.720779 10.417294 8.661399 6.871734 48 H 7.043165 7.559006 8.588588 6.955494 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813401 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148163 2.424648 0.000000 21 C 3.742954 4.286734 6.824446 4.499891 4.968262 22 C 6.655086 7.289582 1.372928 8.007925 8.556061 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914910 7.794493 1.469612 9.264964 9.162607 25 C 4.875792 4.315914 7.250868 5.541422 5.041674 26 C 9.121902 9.147786 2.509695 10.487380 10.513587 27 C 8.121951 7.582206 2.480741 9.420592 8.951287 28 C 10.318904 10.143190 3.778384 11.676328 11.521389 29 C 9.442744 8.750476 3.760200 10.724204 10.108942 30 C 10.468105 9.970488 4.270543 11.789297 11.343146 31 C 11.813784 11.188321 5.698899 13.120294 12.550939 32 H 2.736799 3.854840 4.305786 3.967217 4.821428 33 H 4.135536 4.487626 3.626238 5.466239 5.743157 34 H 2.891638 4.124574 4.784497 4.168016 5.118429 35 H 4.549472 3.838850 4.088693 5.567743 4.988306 36 H 3.349525 3.001193 5.341946 4.130804 3.841530 37 H 4.529233 4.629441 4.294593 5.490613 5.573101 38 H 4.015416 2.894841 4.927256 5.069320 4.214407 39 H 3.351799 1.084167 6.605049 3.866797 2.148245 40 H 2.152434 3.866075 8.649933 1.083436 3.410826 41 H 3.842179 2.165465 8.916689 3.400383 1.084119 42 H 3.674032 4.781669 7.097725 4.359245 5.342886 43 H 7.573628 8.328880 2.219607 8.915841 9.582155 44 H 5.761752 4.863846 7.955469 6.322324 5.494450 45 H 9.240528 9.535764 2.743939 10.609809 10.876849 46 H 7.364929 6.628377 2.668007 8.617188 7.984212 47 H 11.247125 11.170526 4.654011 12.613972 12.548033 48 H 9.786579 8.837203 4.627853 11.012333 10.161215 21 22 23 24 25 21 C 0.000000 22 C 6.868421 0.000000 23 C 5.039016 8.845295 0.000000 24 C 7.822934 2.537245 9.798547 0.000000 25 C 2.089115 7.657104 5.589884 7.950199 0.000000 26 C 8.853461 3.024508 11.096586 1.402835 9.053551 27 C 8.006075 3.774766 9.762043 1.402326 7.782078 28 C 9.896740 4.407601 12.201478 2.424256 9.884151 29 C 9.143611 4.956297 10.996069 2.425097 8.729130 30 C 10.032760 5.215391 12.161052 2.801133 9.740351 31 C 11.261581 6.620124 13.431417 4.229508 10.820039 32 H 4.931510 4.210801 4.840127 5.685581 6.023563 33 H 3.201731 3.816630 6.125736 4.655961 3.870455 34 H 2.644475 4.597118 5.108377 6.051345 4.134325 35 H 6.393968 4.864842 5.724128 4.889798 6.514675 36 H 6.129975 5.779644 4.312883 6.390398 6.560410 37 H 6.991935 4.636527 5.929624 5.351358 7.579344 38 H 3.676418 5.657940 5.116606 5.621747 3.139302 39 H 4.675033 7.272093 3.372335 7.416820 4.261151 40 H 5.010737 8.509400 2.162125 9.980686 6.289786 41 H 5.753944 9.428465 2.144576 9.834629 5.507653 42 H 1.081207 6.935606 5.136564 8.211283 3.148889 43 H 7.604425 1.080658 9.816731 2.947157 8.462675 44 H 3.134863 8.476532 6.176539 8.514359 1.081457 45 H 8.991292 2.727277 11.337938 2.164772 9.417669 46 H 7.415192 4.039689 8.860237 2.146300 7.087207 47 H 10.741335 5.067264 13.189908 3.407412 10.788440 48 H 9.482397 5.898447 11.151850 3.408554 8.844659 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451631 2.451594 1.428375 32 H 6.805787 6.137787 8.073124 7.516536 8.388708 33 H 5.719099 4.988124 6.826331 6.224650 7.048989 34 H 7.065587 6.527655 8.289591 7.834859 8.634474 35 H 6.234138 4.667594 7.172164 5.855003 7.014118 36 H 7.690408 6.348973 8.747337 7.589190 8.707667 37 H 6.521814 5.527138 7.615120 6.778779 7.731531 38 H 6.934453 5.295613 7.793348 6.371934 7.552350 39 H 8.799667 7.025530 9.687143 8.101330 9.380781 40 H 11.144430 10.244366 12.382243 11.575425 12.584812 41 H 11.211383 9.492097 12.146077 10.571783 11.859504 42 H 9.173961 8.553779 10.297361 9.747141 10.563101 43 H 2.916551 4.321335 4.252448 5.321098 5.296630 44 H 9.616426 8.197372 10.335525 9.023914 10.067164 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367525 3.256689 0.000000 34 H 9.997112 2.600970 1.779444 0.000000 35 H 8.255005 3.058773 4.260364 4.740989 0.000000 36 H 9.985862 2.497486 4.714733 4.522948 1.776257 37 H 9.039114 2.474508 4.855650 4.871220 1.774290 38 H 8.721177 4.031732 2.594631 3.460812 3.484218 39 H 10.529885 4.314588 4.524907 4.583842 3.535033 40 H 13.942538 4.492530 6.144225 4.648249 6.438454 41 H 13.004207 5.801149 6.596394 6.118808 5.549819 42 H 11.838021 4.892111 3.585242 2.543785 6.827030 43 H 6.630692 5.143460 4.655527 5.377445 5.921672 44 H 11.050468 6.955089 4.764702 5.186523 7.109866 45 H 4.579664 6.838766 5.894946 7.063950 6.708917 46 H 4.595678 5.569972 4.530245 6.041283 3.793512 47 H 2.674453 8.951061 7.700096 9.117673 8.197091 48 H 2.674571 8.045486 6.734208 8.373372 6.062949 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982290 4.816128 0.000000 39 H 3.159284 4.701267 2.408955 0.000000 40 H 4.934321 6.135758 6.047776 4.950143 0.000000 41 H 4.512604 6.280341 4.763752 2.499238 4.299101 42 H 6.393974 7.165542 4.506877 5.345153 4.649811 43 H 6.815475 5.597770 6.651914 8.332619 9.349354 44 H 7.243795 8.325525 3.662890 4.643135 7.105523 45 H 8.009767 6.750368 7.443858 9.299804 11.177973 46 H 5.506898 4.896122 4.412354 6.015875 9.493047 47 H 9.738033 8.537613 8.813756 10.741156 13.281961 48 H 7.827679 7.179581 6.477172 8.082397 11.921200 41 42 43 44 45 41 H 0.000000 42 H 6.218219 0.000000 43 H 10.473690 7.599114 0.000000 44 H 5.769828 4.166138 9.284363 0.000000 45 H 11.646925 9.189423 2.251011 10.062717 0.000000 46 H 8.477715 8.025182 4.793508 7.478025 4.296687 47 H 13.194818 11.094817 4.700242 11.246351 2.452403 48 H 10.519174 10.173899 6.343585 9.022685 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7997339652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 853. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2523 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003168 -0.000002352 2 9 0.000000443 -0.000002395 -0.000000498 3 9 -0.000000273 0.000001449 0.000000302 4 8 -0.000000256 0.000001469 0.000000611 5 7 0.000000084 -0.000001054 0.000003451 6 7 0.000000238 -0.000000205 -0.000001465 7 7 -0.000000089 0.000000418 0.000003869 8 7 0.000000185 -0.000001333 0.000005548 9 7 -0.000000547 0.000002466 -0.000000543 10 6 -0.000000032 -0.000000035 0.000000338 11 6 0.000000174 -0.000000354 -0.000001769 12 6 0.000000156 -0.000001421 0.000001333 13 6 -0.000000022 0.000000480 0.000000019 14 6 -0.000000089 0.000001107 -0.000002899 15 6 0.000000256 -0.000001191 -0.000001535 16 6 0.000000063 -0.000000865 0.000000027 17 6 -0.000000338 0.000002049 0.000000586 18 6 0.000000223 -0.000001171 -0.000001810 19 6 0.000000034 -0.000000490 -0.000000201 20 6 -0.000000541 0.000002361 0.000000663 21 6 0.000000034 -0.000001848 0.000003955 22 6 0.000000675 -0.000002934 -0.000002040 23 6 -0.000000113 0.000001126 0.000000283 24 6 0.000000193 -0.000000433 -0.000001506 25 6 -0.000000497 0.000000375 0.000005542 26 6 0.000000275 -0.000001336 -0.000001835 27 6 -0.000000257 0.000001192 -0.000000862 28 6 0.000000031 -0.000000635 -0.000001436 29 6 -0.000000401 0.000001990 -0.000000791 30 6 -0.000000190 0.000001063 -0.000000935 31 6 0.000000036 0.000002016 -0.000001078 32 1 0.000000320 -0.000001430 -0.000002034 33 1 0.000000254 -0.000001541 0.000001468 34 1 0.000000407 -0.000002571 0.000001055 35 1 -0.000000286 0.000002127 -0.000002482 36 1 -0.000000194 0.000001612 -0.000002870 37 1 0.000000040 0.000000725 -0.000004191 38 1 -0.000000388 0.000001636 0.000001928 39 1 -0.000000548 0.000003031 0.000000859 40 1 0.000000306 -0.000001501 -0.000000398 41 1 -0.000000670 0.000003664 0.000000921 42 1 0.000000411 -0.000003085 0.000003779 43 1 0.000000788 -0.000003927 -0.000002281 44 1 -0.000000455 0.000001232 0.000006393 45 1 0.000000538 -0.000002667 -0.000002101 46 1 -0.000000302 0.000001959 -0.000000832 47 1 0.000000336 -0.000001300 -0.000001732 48 1 -0.000000549 0.000003344 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000043 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 DE= -2.32D-11 DEPred=-5.43D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00009 0.00201 0.00304 0.00442 Eigenvalues --- 0.00560 0.00949 0.01093 0.01383 0.01520 Eigenvalues --- 0.01802 0.01887 0.01905 0.02073 0.02091 Eigenvalues --- 0.02136 0.02144 0.02169 0.02175 0.02183 Eigenvalues --- 0.02184 0.02207 0.02214 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02294 0.02441 Eigenvalues --- 0.02507 0.02543 0.02922 0.03904 0.04863 Eigenvalues --- 0.04896 0.05019 0.05498 0.05601 0.05696 Eigenvalues --- 0.05751 0.05913 0.06447 0.06718 0.07243 Eigenvalues --- 0.07426 0.08098 0.08753 0.09321 0.12486 Eigenvalues --- 0.14061 0.15054 0.15198 0.15826 0.15974 Eigenvalues --- 0.15990 0.16001 0.16003 0.16003 0.16019 Eigenvalues --- 0.16054 0.16096 0.16177 0.16673 0.16925 Eigenvalues --- 0.18044 0.18712 0.19745 0.21693 0.21969 Eigenvalues --- 0.22482 0.22625 0.23290 0.23835 0.24102 Eigenvalues --- 0.24153 0.24488 0.24623 0.24930 0.24991 Eigenvalues --- 0.25089 0.25310 0.25876 0.26537 0.27119 Eigenvalues --- 0.28055 0.28405 0.29323 0.30727 0.31248 Eigenvalues --- 0.32196 0.32725 0.33945 0.34462 0.34510 Eigenvalues --- 0.34550 0.34654 0.34805 0.35068 0.35362 Eigenvalues --- 0.35402 0.35406 0.35420 0.35488 0.35540 Eigenvalues --- 0.35596 0.35626 0.35858 0.35882 0.36063 Eigenvalues --- 0.36565 0.41298 0.41963 0.42433 0.42662 Eigenvalues --- 0.43079 0.43890 0.45261 0.45572 0.46400 Eigenvalues --- 0.46805 0.46807 0.47548 0.47583 0.47807 Eigenvalues --- 0.48514 0.48972 0.49651 0.50240 0.51919 Eigenvalues --- 0.53207 0.54630 0.56557 0.57275 0.61540 Eigenvalues --- 0.62347 0.65910 1.26236 Eigenvalue 1 is 7.92D-06 Eigenvector: D91 D92 D89 D90 D14 1 -0.46374 -0.46310 -0.43181 -0.43117 -0.18137 D15 D13 D19 D18 D8 1 -0.18095 -0.17177 0.12329 0.09392 -0.08564 Eigenvalue 2 is 8.87D-05 Eigenvector: D14 D15 D13 D19 D18 1 -0.39543 -0.39252 -0.36932 0.27914 0.21694 D92 D91 D90 D89 D8 1 0.20701 0.20606 0.20190 0.20095 -0.19886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.37978078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43276 0.59131 -0.02408 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 -0.00000 2.06805 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 -0.00000 0.00000 0.00000 1.86944 A3 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27391 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 -0.00000 0.00000 0.00000 1.87373 A10 1.90489 0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 0.00000 0.00000 1.96954 A17 1.85536 0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 0.00000 1.89600 A25 1.94579 -0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.120496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702449 2.567285 2 9 0 -3.564848 -1.123710 1.733685 3 9 0 -6.998881 -1.094707 -1.439041 4 8 0 -0.862930 0.286136 -1.253090 5 7 0 -2.130306 2.033794 0.730952 6 7 0 1.549478 -1.022083 0.232236 7 7 0 -1.827199 2.736100 -0.380856 8 7 0 -3.508283 3.733251 0.739192 9 7 0 8.649974 0.932167 -1.676137 10 6 0 -1.553561 -0.210355 -0.135659 11 6 0 -0.885181 -1.562769 0.261368 12 6 0 -1.430484 0.801062 1.026828 13 6 0 -3.029093 -0.453239 -0.475035 14 6 0 -0.803300 -2.512715 -0.934681 15 6 0 0.478633 -1.383566 0.871165 16 6 0 -3.962359 -0.893990 0.463677 17 6 0 -3.506453 -0.242209 -1.770074 18 6 0 2.650070 -0.968156 1.057070 19 6 0 -5.297380 -1.116863 0.171818 20 6 0 -4.837868 -0.452359 -2.114270 21 6 0 -3.134190 2.638701 1.382337 22 6 0 2.402173 -1.305827 2.364532 23 6 0 -5.712310 -0.886640 -1.130994 24 6 0 3.945752 -0.567254 0.491170 25 6 0 -2.683426 3.743228 -0.332665 26 6 0 5.118652 -0.564188 1.260742 27 6 0 4.019843 -0.175422 -0.853262 28 6 0 6.328837 -0.179529 0.709327 29 6 0 5.225142 0.210876 -1.416388 30 6 0 6.388951 0.211484 -0.636082 31 6 0 7.635381 0.608718 -1.209555 32 1 0 -1.527619 -2.010148 1.026067 33 1 0 -0.372794 1.031062 1.179123 34 1 0 -1.846717 0.399841 1.950827 35 1 0 -0.147299 -2.099178 -1.702097 36 1 0 -1.794235 -2.673865 -1.366801 37 1 0 -0.404506 -3.479776 -0.617709 38 1 0 -1.062253 1.240222 -1.313458 39 1 0 -2.799475 0.089444 -2.522142 40 1 0 -5.985150 -1.457725 0.936422 41 1 0 -5.196057 -0.285496 -3.123810 42 1 0 -3.547697 2.257662 2.305825 43 1 0 3.084938 -1.341367 3.201425 44 1 0 -2.703743 4.507578 -1.097457 45 1 0 5.093464 -0.868750 2.301721 46 1 0 3.113844 -0.177906 -1.448660 47 1 0 7.229973 -0.181552 1.313106 48 1 0 5.271569 0.513280 -2.457202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433087 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599235 4.267183 6.292154 0.000000 5 N 5.062688 3.610155 6.180568 2.932060 0.000000 6 N 2.560015 5.331136 8.710504 3.120472 4.809149 7 N 5.919198 4.731685 6.522357 2.773613 1.349528 8 N 7.143262 4.958053 6.343356 4.780134 2.187932 9 N 9.346076 12.847389 15.781353 9.544196 11.100545 10 C 3.852409 2.893777 5.668545 1.404324 2.473834 11 C 2.830599 3.088869 6.363003 2.390089 3.834855 12 C 3.660242 2.959714 6.378205 2.405263 1.448075 13 C 5.010163 2.369601 4.135216 2.417499 2.906468 14 C 3.915950 4.083585 6.375763 2.817536 5.020561 15 C 1.747122 4.142608 7.831584 3.016646 4.301694 16 C 5.223987 1.350447 3.589023 3.734494 3.464070 17 C 6.250346 3.613416 3.610179 2.744929 3.650905 18 C 2.535391 6.253576 9.967389 4.387626 5.654207 19 C 6.531333 2.332625 2.343174 4.864474 4.502181 20 C 7.396607 4.108290 2.353407 4.133659 4.648348 21 C 5.944803 3.803242 6.069131 4.199841 1.340895 22 C 1.710661 6.003039 10.143548 5.126640 5.862169 23 C 7.490730 3.588061 1.339198 4.990671 4.982624 24 C 3.975978 7.632994 11.126047 5.185956 6.613730 25 C 7.060957 5.360391 6.576689 4.014085 2.087915 26 C 4.699280 8.714351 12.425977 6.543832 7.718651 27 C 4.971961 8.069639 11.072511 4.920810 6.724187 28 C 6.073621 9.991286 13.530747 7.469233 8.743933 29 C 6.289091 9.432285 12.293567 6.090727 7.876338 30 C 6.761401 10.318752 13.475345 7.278465 8.818578 31 C 8.185797 11.709360 14.734855 8.504543 10.058084 32 H 2.767664 2.331694 6.070379 3.302921 4.099243 33 H 3.265106 3.890989 7.434965 2.590522 2.072480 34 H 3.397838 2.306584 6.345839 3.353483 2.058718 35 H 4.380765 4.943256 6.929815 2.530505 5.189750 36 H 4.785026 3.892437 5.439421 3.105135 5.164840 37 H 3.825855 4.589974 7.060377 3.846550 5.932683 38 H 5.196695 4.597417 6.380535 0.976553 2.439284 39 H 6.458764 4.491058 4.495590 2.323658 3.848494 40 H 6.934617 2.570031 2.608114 5.837135 5.205070 41 H 8.352134 5.192178 2.596815 4.754192 5.444000 42 H 5.850260 3.429477 6.096973 4.874502 2.130573 43 H 2.445813 6.813317 11.103071 6.170667 6.685336 44 H 7.995419 6.361467 7.067566 4.607970 3.129140 45 H 4.430204 8.680671 12.659747 7.032004 7.941973 46 H 4.902787 7.458337 10.154202 4.008530 6.094541 47 H 6.772692 10.844018 14.521311 8.502893 9.636467 48 H 7.113000 9.915924 12.417175 6.255683 8.201466 6 7 8 9 10 6 N 0.000000 7 N 5.089378 0.000000 8 N 6.960687 2.252746 0.000000 9 N 7.607761 10.709952 12.708387 0.000000 10 C 3.228482 2.969276 4.487576 10.382223 0.000000 11 C 2.494143 4.447486 5.929319 10.044790 1.559932 12 C 3.582654 2.425557 3.605234 10.437377 1.545797 13 C 4.667668 3.409589 4.385279 11.822123 1.533415 14 C 3.019809 5.376351 7.009343 10.088675 2.549939 15 C 1.298310 4.884267 6.488046 8.866915 2.553415 16 C 5.518181 4.295312 4.657624 12.922252 2.574659 17 C 5.493622 3.690549 4.701139 12.213382 2.546785 18 C 1.376431 5.986241 7.754327 6.861523 4.434792 19 C 6.847780 5.214684 5.200614 14.217670 3.864257 20 C 6.828533 4.715413 5.237306 13.565793 3.841893 21 C 6.054818 2.196944 1.323488 12.293618 3.594416 22 C 2.313933 6.462346 7.935209 7.769855 4.806126 23 C 7.389879 5.364797 5.449654 14.487251 4.329347 24 C 2.452763 6.708169 8.609210 5.392141 5.546416 25 C 6.398811 1.322783 1.352541 11.753848 4.116580 26 C 3.742526 7.863307 9.652151 4.830587 6.825948 27 C 2.828046 6.548895 8.630546 4.831355 5.619520 28 C 4.876452 8.729852 10.586769 3.509128 7.927619 29 C 4.212915 7.562049 9.660557 3.509588 6.911476 30 C 5.069138 8.599066 10.594785 2.591009 7.969433 31 C 6.463474 9.734111 11.736336 1.162634 9.287668 32 H 3.327907 4.959440 6.082102 10.933550 2.142320 33 H 2.967681 2.730564 4.162530 9.464282 2.159625 34 H 4.063196 3.300793 3.916693 11.118398 2.193560 35 H 2.789414 5.286554 7.160540 9.304930 2.828242 36 H 4.057797 5.499172 6.958758 11.053536 2.764510 37 H 3.252801 6.381008 7.968837 10.127642 3.498830 38 H 3.785279 1.921598 4.051127 9.723877 1.932037 39 H 5.266449 3.540511 4.941259 11.511550 2.708778 40 H 7.579992 6.050781 5.754999 15.057354 4.726973 41 H 7.570195 5.291791 5.824234 13.974657 4.711950 42 H 6.406067 3.226031 2.152500 12.899463 4.003565 43 H 3.357926 7.320353 8.676688 7.741395 5.825032 44 H 7.101769 2.102375 2.149452 11.917438 4.950441 45 H 4.106838 8.251469 9.879776 5.631645 7.110362 46 H 2.446485 5.834856 7.996025 5.650906 4.848679 47 H 5.843184 9.665121 11.444004 3.491754 8.902260 48 H 4.841940 7.722995 9.882862 3.492727 7.245386 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523828 2.526739 0.000000 14 C 1.529587 3.901538 3.067062 0.000000 15 C 1.504644 2.905436 3.870646 2.485842 0.000000 16 C 3.155507 3.098505 1.395144 3.815145 4.486440 17 C 3.569552 3.636031 1.396256 3.627687 4.915256 18 C 3.672152 4.447693 5.904691 4.275337 2.218618 19 C 4.435578 4.400268 2.450294 4.834201 5.824306 20 C 4.743459 4.800815 2.441057 4.681264 6.168075 21 C 4.895607 2.530992 3.608458 6.110541 5.430693 22 C 3.911012 4.573587 6.187786 4.755675 2.436431 23 C 5.069221 5.083165 2.796029 5.175040 6.525592 24 C 4.937790 5.573431 7.042372 5.326478 3.582133 25 C 5.633842 3.474827 4.213085 6.560040 6.142625 26 C 6.167813 6.694013 8.331325 6.609551 4.727889 27 C 5.217891 5.847591 7.064540 5.360250 4.119882 28 C 7.359081 7.827479 9.436550 7.682051 5.975014 29 C 6.580024 7.114420 8.334241 6.632654 5.504951 30 C 7.540980 8.016011 9.442845 7.696681 6.304588 31 C 8.915096 9.339610 10.742359 9.001680 7.714768 32 H 1.094367 2.812888 2.632811 2.149825 2.107521 33 H 2.798710 1.093070 3.463424 4.148718 2.578798 34 H 2.762365 1.089956 2.830293 4.230586 3.123054 35 H 2.165040 4.183896 3.538295 1.090999 2.743276 36 H 2.170679 4.235197 2.692824 1.093000 3.440827 37 H 2.163039 4.699224 4.008583 1.093030 2.718598 38 H 3.219968 2.409439 2.727494 3.780882 3.745821 39 H 3.760619 3.869848 2.130229 3.643622 4.942699 40 H 5.145525 5.084809 3.426292 5.609421 6.464538 41 H 5.628012 5.708585 3.426351 5.389722 7.026214 42 H 5.085715 2.870559 3.918050 6.386635 5.614992 43 H 4.945179 5.450497 7.189332 5.796364 3.496387 44 H 6.480948 4.457806 5.010286 7.274799 6.979152 45 H 6.355226 6.853870 8.594123 6.924504 4.858827 46 H 4.564454 5.266625 6.225707 4.589066 3.712081 47 H 8.298773 8.720723 10.417279 8.661429 6.871736 48 H 7.043165 7.559021 8.588605 6.955484 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639415 6.813407 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391150 8.148169 2.424648 0.000000 21 C 3.742955 4.286714 6.824433 4.499890 4.968242 22 C 6.655083 7.289589 1.372928 8.007922 8.556066 23 C 2.367563 2.385271 8.644286 1.386539 1.385670 24 C 7.914906 7.794500 1.469611 9.264963 9.162614 25 C 4.875820 4.315927 7.250841 5.541457 5.041694 26 C 9.121889 9.147784 2.509695 10.487370 10.513587 27 C 8.121959 7.582225 2.480741 9.420602 8.951305 28 C 10.318891 10.143189 3.778384 11.676319 11.521390 29 C 9.442751 8.750493 3.760200 10.724213 10.108960 30 C 10.468102 9.970496 4.270544 11.789297 11.343156 31 C 11.813781 11.188330 5.698899 13.120294 12.550949 32 H 2.736796 3.854840 4.305786 3.967215 4.821428 33 H 4.135537 4.487627 3.626221 5.466241 5.743157 34 H 2.891635 4.124567 4.784487 4.168013 5.118421 35 H 4.549477 3.838863 4.088702 5.567750 4.988320 36 H 3.349532 3.001211 5.341951 4.130814 3.841549 37 H 4.529238 4.629455 4.294596 5.490621 5.573118 38 H 4.015431 2.894860 4.927239 5.069339 4.214427 39 H 3.351798 1.084167 6.605060 3.866798 2.148244 40 H 2.152433 3.866075 8.649929 1.083436 3.410827 41 H 3.842179 2.165465 8.916698 3.400383 1.084119 42 H 3.674013 4.781633 7.097719 4.359219 5.342845 43 H 7.573626 8.328889 2.219607 8.915838 9.582161 44 H 5.761787 4.863870 7.955436 6.322368 5.494485 45 H 9.240508 9.535756 2.743941 10.609792 10.876843 46 H 7.364948 6.628407 2.668008 8.617208 7.984239 47 H 11.247107 11.170521 4.654011 12.613958 12.548029 48 H 9.786592 8.837228 4.627853 11.012348 10.161239 21 22 23 24 25 21 C 0.000000 22 C 6.868430 0.000000 23 C 5.039005 8.845296 0.000000 24 C 7.822909 2.537245 9.798550 0.000000 25 C 2.089115 7.657098 5.589915 7.950155 0.000000 26 C 8.853400 3.024507 11.096582 1.402835 9.053464 27 C 8.006084 3.774768 9.762057 1.402326 7.782072 28 C 9.896679 4.407601 12.201476 2.424256 9.884061 29 C 9.143611 4.956299 10.996083 2.425098 8.729113 30 C 10.032727 5.215392 12.161058 2.801133 9.740293 31 C 11.261545 6.620125 13.431423 4.229508 10.819976 32 H 4.931510 4.210798 4.840126 5.685582 6.023569 33 H 3.201735 3.816634 6.125737 4.655935 3.870448 34 H 2.644478 4.597121 5.108372 6.051328 4.134327 35 H 6.393962 4.864842 5.724138 4.889813 6.514675 36 H 6.129976 5.779638 4.312898 6.390408 6.560426 37 H 6.991932 4.636514 5.929637 5.351368 7.579348 38 H 3.676409 5.657935 5.116627 5.621723 3.139299 39 H 4.675008 7.272105 3.372334 7.416831 4.261152 40 H 5.010741 8.509393 2.162126 9.980682 6.289824 41 H 5.753920 9.428472 2.144577 9.834640 5.507669 42 H 1.081207 6.935623 5.136527 8.211267 3.148889 43 H 7.604445 1.080658 9.816731 2.947158 8.462679 44 H 3.134863 8.476522 6.176584 8.514308 1.081457 45 H 8.991206 2.727275 11.337928 2.164773 9.417556 46 H 7.415238 4.039693 8.860260 2.146300 7.087248 47 H 10.741253 5.067262 13.189901 3.407412 10.788325 48 H 9.482419 5.898450 11.151871 3.408554 8.844670 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789102 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401189 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805791 6.137787 8.073128 7.516536 8.388710 33 H 5.719044 4.988131 6.826280 6.224650 7.048962 34 H 7.065546 6.527662 8.289553 7.834860 8.634454 35 H 6.234168 4.667593 7.172193 5.855006 7.014136 36 H 7.690431 6.348972 8.747361 7.589192 8.707681 37 H 6.521849 5.527124 7.615154 6.778771 7.731545 38 H 6.934406 5.295614 7.793303 6.371929 7.552322 39 H 8.799670 7.025554 9.687147 8.101352 9.380793 40 H 11.144417 10.244372 12.382231 11.575430 12.584808 41 H 11.211387 9.492118 12.146084 10.571805 11.859518 42 H 9.173912 8.553794 10.297312 9.747149 10.563079 43 H 2.916548 4.321339 4.252447 5.321102 5.296632 44 H 9.616329 8.197361 10.335422 9.023889 10.067094 45 H 1.084911 3.404011 2.129998 3.873922 3.387606 46 H 3.392541 1.084130 3.872091 2.147038 3.396797 47 H 2.146352 3.872742 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409502 1.084849 2.157800 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367498 3.256686 0.000000 34 H 9.997091 2.600970 1.779443 0.000000 35 H 8.255023 3.058773 4.260361 4.740988 0.000000 36 H 9.985877 2.497484 4.714733 4.522950 1.776257 37 H 9.039129 2.474508 4.855643 4.871219 1.774290 38 H 8.721148 4.031731 2.594621 3.460807 3.484218 39 H 10.529898 4.314590 4.524907 4.583835 3.535050 40 H 13.942535 4.492526 6.144226 4.648247 6.438459 41 H 13.004222 5.801150 6.596395 6.118799 5.549835 42 H 11.837996 4.892106 3.585250 2.543788 6.827020 43 H 6.630695 5.143455 4.655539 5.377455 5.921669 44 H 11.050392 6.955097 4.764693 5.186524 7.109868 45 H 4.579663 6.838774 5.894870 7.063892 6.708958 46 H 4.595677 5.569970 4.530286 6.041314 3.793490 47 H 2.674454 8.951066 7.700030 9.117621 8.197127 48 H 2.674572 8.045484 6.734226 8.373386 6.062941 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982301 4.816127 0.000000 39 H 3.159303 4.701284 2.408972 0.000000 40 H 4.934329 6.135764 6.047793 4.950143 0.000000 41 H 4.512624 6.280360 4.763772 2.499238 4.299102 42 H 6.393964 7.165535 4.506865 5.345117 4.649790 43 H 6.815466 5.597749 6.651915 8.332632 9.349347 44 H 7.243816 8.325531 3.662889 4.643145 7.105571 45 H 8.009800 6.750423 7.443799 9.299800 11.177953 46 H 5.506882 4.896081 4.412386 6.015911 9.493063 47 H 9.738063 8.537658 8.813700 10.741155 13.281943 48 H 7.827673 7.179559 6.477183 8.082426 11.921211 41 42 43 44 45 41 H 0.000000 42 H 6.218174 0.000000 43 H 10.473698 7.599142 0.000000 44 H 5.769861 4.166138 9.284362 0.000000 45 H 11.646924 9.189350 2.251003 10.062592 0.000000 46 H 8.477745 8.025228 4.793514 7.478063 4.296688 47 H 13.194820 11.094748 4.700238 11.246221 2.452401 48 H 10.519202 10.173926 6.343590 9.022690 4.958738 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480055 4.305039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758346 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7992416707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3507 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2624 2174. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000003155 -0.000002808 2 9 0.000000575 -0.000002383 -0.000000525 3 9 -0.000000153 0.000001462 0.000000400 4 8 0.000000299 0.000001537 0.000000799 5 7 0.000000226 -0.000000994 0.000003430 6 7 0.000000371 -0.000000296 -0.000001205 7 7 -0.000000186 0.000000371 0.000003829 8 7 0.000000438 -0.000001646 0.000005324 9 7 -0.000000892 0.000002351 -0.000000417 10 6 -0.000000207 -0.000000292 0.000000526 11 6 0.000000135 -0.000000261 -0.000002157 12 6 0.000000147 -0.000001228 0.000001276 13 6 -0.000000113 0.000000614 -0.000000608 14 6 -0.000000110 0.000001088 -0.000003045 15 6 0.000000408 -0.000001281 -0.000001055 16 6 -0.000000023 -0.000000952 0.000000275 17 6 -0.000000118 0.000002010 0.000000944 18 6 -0.000000277 -0.000001229 -0.000002021 19 6 0.000000290 -0.000000434 -0.000000062 20 6 -0.000000787 0.000002224 0.000000815 21 6 0.000000115 -0.000001777 0.000003878 22 6 0.000001029 -0.000002802 -0.000001800 23 6 -0.000000253 0.000001221 -0.000000201 24 6 0.000000466 -0.000000421 -0.000001538 25 6 -0.000000708 0.000000477 0.000005797 26 6 0.000000424 -0.000001221 -0.000002098 27 6 -0.000000311 0.000001261 -0.000000992 28 6 -0.000000346 -0.000000683 -0.000001664 29 6 -0.000000131 0.000001906 -0.000000197 30 6 -0.000000167 0.000001112 -0.000001160 31 6 0.000000318 0.000002123 -0.000001106 32 1 0.000000360 -0.000001509 -0.000001924 33 1 0.000000244 -0.000001611 0.000001410 34 1 0.000000285 -0.000002604 0.000001134 35 1 -0.000000324 0.000002192 -0.000002347 36 1 -0.000000273 0.000001666 -0.000002884 37 1 0.000000021 0.000000699 -0.000004190 38 1 -0.000000698 0.000001684 0.000001780 39 1 -0.000000441 0.000003023 0.000000906 40 1 0.000000252 -0.000001517 -0.000000431 41 1 -0.000000682 0.000003656 0.000000960 42 1 0.000000313 -0.000002960 0.000003889 43 1 0.000000808 -0.000003906 -0.000002348 44 1 -0.000000466 0.000001232 0.000006406 45 1 0.000000468 -0.000002753 -0.000001991 46 1 -0.000000414 0.000001934 -0.000000771 47 1 0.000000410 -0.000001296 -0.000001789 48 1 -0.000000516 0.000003368 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000133 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 57 DE= 1.46D-11 DEPred=-1.12D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00012 0.00228 0.00319 0.00471 Eigenvalues --- 0.00556 0.00981 0.01145 0.01383 0.01502 Eigenvalues --- 0.01801 0.01889 0.01915 0.02072 0.02089 Eigenvalues --- 0.02136 0.02142 0.02156 0.02174 0.02182 Eigenvalues --- 0.02185 0.02207 0.02213 0.02219 0.02239 Eigenvalues --- 0.02249 0.02268 0.02277 0.02294 0.02445 Eigenvalues --- 0.02508 0.02535 0.02909 0.03903 0.04720 Eigenvalues --- 0.04853 0.04952 0.05419 0.05601 0.05677 Eigenvalues --- 0.05733 0.05885 0.06317 0.06717 0.07241 Eigenvalues --- 0.07380 0.08079 0.08636 0.09281 0.12319 Eigenvalues --- 0.13836 0.14229 0.14754 0.15855 0.15960 Eigenvalues --- 0.15989 0.15993 0.16003 0.16003 0.16019 Eigenvalues --- 0.16034 0.16053 0.16138 0.16694 0.16904 Eigenvalues --- 0.17700 0.18418 0.19712 0.21310 0.21962 Eigenvalues --- 0.22485 0.22597 0.23258 0.23656 0.24055 Eigenvalues --- 0.24151 0.24503 0.24619 0.24856 0.24983 Eigenvalues --- 0.25023 0.25230 0.25833 0.26413 0.26774 Eigenvalues --- 0.28194 0.28339 0.29133 0.29679 0.31118 Eigenvalues --- 0.31989 0.32769 0.33653 0.34406 0.34458 Eigenvalues --- 0.34501 0.34552 0.34784 0.35048 0.35338 Eigenvalues --- 0.35401 0.35409 0.35421 0.35459 0.35522 Eigenvalues --- 0.35598 0.35606 0.35797 0.35880 0.35968 Eigenvalues --- 0.36302 0.41249 0.41927 0.42402 0.42712 Eigenvalues --- 0.42810 0.43755 0.45088 0.45534 0.46029 Eigenvalues --- 0.46455 0.46808 0.47456 0.47580 0.47784 Eigenvalues --- 0.48438 0.48648 0.49251 0.49745 0.51697 Eigenvalues --- 0.53141 0.54099 0.56298 0.57290 0.61511 Eigenvalues --- 0.62290 0.65705 1.26227 Eigenvalue 1 is 2.48D-05 Eigenvector: D15 D14 D13 D91 D92 1 -0.29345 -0.29266 -0.27543 0.26254 0.26017 D89 D90 D65 D67 D63 1 0.25050 0.24812 -0.24497 -0.23773 -0.23618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.01267305D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05172 0.46585 0.48243 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 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0.00000 0.00000 -0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.447324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702415 2.567295 2 9 0 -3.564849 -1.123703 1.733682 3 9 0 -6.998868 -1.094711 -1.439060 4 8 0 -0.862920 0.286150 -1.253076 5 7 0 -2.130322 2.033795 0.730963 6 7 0 1.549484 -1.022085 0.232240 7 7 0 -1.827231 2.736100 -0.380850 8 7 0 -3.508323 3.733233 0.739202 9 7 0 8.649983 0.932132 -1.676153 10 6 0 -1.553557 -0.210347 -0.135652 11 6 0 -0.885176 -1.562761 0.261372 12 6 0 -1.430489 0.801069 1.026837 13 6 0 -3.029086 -0.453234 -0.475037 14 6 0 -0.803294 -2.512703 -0.934680 15 6 0 0.478637 -1.383557 0.871171 16 6 0 -3.962356 -0.893986 0.463672 17 6 0 -3.506440 -0.242209 -1.770078 18 6 0 2.650074 -0.968148 1.057074 19 6 0 -5.297374 -1.116861 0.171807 20 6 0 -4.837853 -0.452362 -2.114280 21 6 0 -3.134211 2.638692 1.382351 22 6 0 2.402175 -1.305800 2.364541 23 6 0 -5.712299 -0.886642 -1.131008 24 6 0 3.945757 -0.567257 0.491169 25 6 0 -2.683472 3.743217 -0.332660 26 6 0 5.118662 -0.564205 1.260735 27 6 0 4.019845 -0.175420 -0.853262 28 6 0 6.328847 -0.179554 0.709316 29 6 0 5.225146 0.210870 -1.416390 30 6 0 6.388958 0.211464 -0.636090 31 6 0 7.635390 0.608690 -1.209568 32 1 0 -1.527614 -2.010143 1.026071 33 1 0 -0.372801 1.031076 1.179131 34 1 0 -1.846719 0.399844 1.950837 35 1 0 -0.147289 -2.099162 -1.702091 36 1 0 -1.794228 -2.673847 -1.366804 37 1 0 -0.404503 -3.479765 -0.617711 38 1 0 -1.062267 1.240232 -1.313455 39 1 0 -2.799458 0.089444 -2.522143 40 1 0 -5.985149 -1.457723 0.936407 41 1 0 -5.196037 -0.285502 -3.123823 42 1 0 -3.547708 2.257654 2.305844 43 1 0 3.084938 -1.341327 3.201436 44 1 0 -2.703804 4.507562 -1.097455 45 1 0 5.093475 -0.868774 2.301713 46 1 0 3.113843 -0.177894 -1.448655 47 1 0 7.229987 -0.181589 1.313091 48 1 0 5.271572 0.513278 -2.457203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433087 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599220 4.267180 6.292156 0.000000 5 N 5.062672 3.610140 6.180558 2.932061 0.000000 6 N 2.560014 5.331140 8.710501 3.120470 4.809168 7 N 5.919189 4.731663 6.522327 2.773612 1.349528 8 N 7.143246 4.958025 6.343326 4.780137 2.187931 9 N 9.346077 12.847395 15.781345 9.544193 11.100579 10 C 3.852399 2.893773 5.668543 1.404324 2.473834 11 C 2.830599 3.088870 6.363000 2.390088 3.834856 12 C 3.660227 2.959708 6.378203 2.405261 1.448075 13 C 5.010158 2.369601 4.135215 2.417500 2.906463 14 C 3.915960 4.083585 6.375754 2.817536 5.020559 15 C 1.747120 4.142611 7.831582 3.016641 4.301699 16 C 5.223985 1.350447 3.589023 3.734494 3.464058 17 C 6.250339 3.613416 3.610179 2.744931 3.650904 18 C 2.535391 6.253580 9.967386 4.387618 5.654220 19 C 6.531332 2.332626 2.343174 4.864475 4.502168 20 C 7.396602 4.108291 2.353407 4.133662 4.648345 21 C 5.944785 3.803222 6.069121 4.199844 1.340895 22 C 1.710662 6.003042 10.143547 5.126627 5.862166 23 C 7.490728 3.588062 1.339197 4.990673 4.982615 24 C 3.975978 7.632999 11.126042 5.185950 6.613752 25 C 7.060947 5.360364 6.576649 4.014086 2.087915 26 C 4.699282 8.714360 12.425975 6.543827 7.718680 27 C 4.971960 8.069641 11.072502 4.920803 6.724207 28 C 6.073622 9.991294 13.530744 7.469229 8.743965 29 C 6.289090 9.432287 12.293558 6.090721 7.876363 30 C 6.761402 10.318758 13.475338 7.278461 8.818609 31 C 8.185797 11.709366 14.734848 8.504540 10.058116 32 H 2.767667 2.331698 6.070379 3.302921 4.099242 33 H 3.265093 3.890986 7.434962 2.590514 2.072482 34 H 3.397820 2.306582 6.345843 3.353482 2.058718 35 H 4.380769 4.943256 6.929808 2.530505 5.189750 36 H 4.785036 3.892436 5.439409 3.105134 5.164832 37 H 3.825875 4.589975 7.060365 3.846551 5.932683 38 H 5.196691 4.597406 6.380515 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323661 3.848499 40 H 6.934619 2.570033 2.608112 5.837136 5.205055 41 H 8.352128 5.192178 2.596815 4.754196 5.443999 42 H 5.850239 3.429466 6.096980 4.874508 2.130574 43 H 2.445815 6.813320 11.103070 6.170652 6.685329 44 H 7.995410 6.361437 7.067513 4.607970 3.129140 45 H 4.430205 8.680681 12.659747 7.032000 7.942003 46 H 4.902785 7.458335 10.154190 4.008521 6.094553 47 H 6.772694 10.844028 14.521310 8.502890 9.636502 48 H 7.112999 9.915924 12.417163 6.255678 8.201488 6 7 8 9 10 6 N 0.000000 7 N 5.089404 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607760 10.710002 12.708443 0.000000 10 C 3.228487 2.969271 4.487572 10.382227 0.000000 11 C 2.494142 4.447485 5.929315 10.044787 1.559931 12 C 3.582669 2.425558 3.605234 10.437397 1.545798 13 C 4.667669 3.409571 4.385265 11.822122 1.533415 14 C 3.019802 5.376347 7.009335 10.088662 2.549938 15 C 1.298310 4.884276 6.488050 8.866915 2.553414 16 C 5.518183 4.295288 4.657598 12.922254 2.574657 17 C 5.493618 3.690531 4.701131 12.213374 2.546785 18 C 1.376430 5.986263 7.754346 6.861523 4.434791 19 C 6.847781 5.214655 5.200582 14.217669 3.864255 20 C 6.828529 4.715390 5.237291 13.565784 3.841892 21 C 6.054836 2.196944 1.323488 12.293658 3.594415 22 C 2.313933 6.462352 7.935210 7.769855 4.806121 23 C 7.389876 5.364769 5.449627 14.487245 4.329346 24 C 2.452762 6.708203 8.609242 5.392141 5.546418 25 C 6.398838 1.322783 1.352540 11.753910 4.116574 26 C 3.742524 7.863348 9.652193 4.830587 6.825952 27 C 2.828045 6.548926 8.630575 4.831356 5.619520 28 C 4.876451 8.729898 10.586818 3.509128 7.927624 29 C 4.212914 7.562086 9.660595 3.509588 6.911478 30 C 5.069137 8.599111 10.594832 2.591009 7.969436 31 C 6.463473 9.734158 11.736388 1.162633 9.287673 32 H 3.327906 4.959437 6.082094 10.933548 2.142321 33 H 2.967701 2.730570 4.162534 9.464305 2.159623 34 H 4.063207 3.300793 3.916691 11.118415 2.193561 35 H 2.789403 5.286553 7.160537 9.304913 2.828241 36 H 4.057791 5.499157 6.958740 11.053521 2.764506 37 H 3.252795 6.381006 7.968830 10.127628 3.498829 38 H 3.785299 1.921599 4.051129 9.723902 1.932036 39 H 5.266442 3.540501 4.941261 11.511539 2.708779 40 H 7.579995 6.050752 5.754962 15.057356 4.726972 41 H 7.570189 5.291770 5.824223 13.974643 4.711950 42 H 6.406082 3.226031 2.152499 12.899496 4.003569 43 H 3.357925 7.320355 8.676684 7.741396 5.825024 44 H 7.101798 2.102375 2.149452 11.917512 4.950434 45 H 4.106836 8.251512 9.879820 5.631645 7.110367 46 H 2.446484 5.834877 7.996044 5.650908 4.848676 47 H 5.843183 9.665172 11.444058 3.491754 8.902265 48 H 4.841940 7.723030 9.882898 3.492727 7.245386 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486441 17 C 3.569548 3.636033 1.396256 3.627675 4.915252 18 C 3.672151 4.447701 5.904690 4.275334 2.218618 19 C 4.435577 4.400265 2.450294 4.834196 5.824306 20 C 4.743455 4.800816 2.441057 4.681253 6.168071 21 C 4.895606 2.530991 3.608454 6.110538 5.430696 22 C 3.911013 4.573583 6.187783 4.755681 2.436431 23 C 5.069219 5.083164 2.796028 5.175031 6.525590 24 C 4.937788 5.573445 7.042372 5.326471 3.582133 25 C 5.633839 3.474828 4.213065 6.560032 6.142633 26 C 6.167812 6.694032 8.331327 6.609542 4.727888 27 C 5.217888 5.847602 7.064536 5.360241 4.119881 28 C 7.359079 7.827499 9.436551 7.682040 5.975013 29 C 6.580021 7.114434 8.334238 6.632644 5.504950 30 C 7.540977 8.016029 9.442845 7.696670 6.304588 31 C 8.915094 9.339629 10.742358 9.001668 7.714767 32 H 1.094368 2.812890 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762368 1.089956 2.830299 4.230588 3.123055 35 H 2.165039 4.183897 3.538290 1.090999 2.743274 36 H 2.170679 4.235194 2.692815 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718602 38 H 3.219970 2.409443 2.727480 3.780880 3.745829 39 H 3.760614 3.869851 2.130228 3.643607 4.942693 40 H 5.145525 5.084805 3.426292 5.609418 6.464540 41 H 5.628007 5.708587 3.426351 5.389709 7.026210 42 H 5.085717 2.870560 3.918058 6.386635 5.614994 43 H 4.945180 5.450488 7.189329 5.796372 3.496387 44 H 6.480945 4.457806 5.010260 7.274789 6.979162 45 H 6.355224 6.853889 8.594127 6.924495 4.858826 46 H 4.564450 5.266630 6.225699 4.589059 3.712079 47 H 8.298772 8.720745 10.417282 8.661418 6.871735 48 H 7.043162 7.559033 8.588600 6.955474 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813401 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148164 2.424648 0.000000 21 C 3.742941 4.286718 6.824446 4.499874 4.968242 22 C 6.655084 7.289583 1.372928 8.007923 8.556062 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914908 7.794494 1.469612 9.264963 9.162607 25 C 4.875790 4.315908 7.250865 5.541419 5.041667 26 C 9.121894 9.147780 2.509696 10.487373 10.513582 27 C 8.121957 7.582215 2.480741 9.420598 8.951295 28 C 10.318896 10.143184 3.778384 11.676321 11.521385 29 C 9.442750 8.750483 3.760200 10.724209 10.108949 30 C 10.468104 9.970489 4.270544 11.789297 11.343147 31 C 11.813783 11.188323 5.698900 13.120294 12.550941 32 H 2.736799 3.854839 4.305786 3.967217 4.821428 33 H 4.135535 4.487625 3.626233 5.466238 5.743156 34 H 2.891638 4.124573 4.784492 4.168016 5.118428 35 H 4.549474 3.838853 4.088695 5.567746 4.988310 36 H 3.349527 3.001194 5.341948 4.130807 3.841533 37 H 4.529234 4.629442 4.294597 5.490614 5.573103 38 H 4.015418 2.894843 4.927253 5.069322 4.214409 39 H 3.351799 1.084167 6.605051 3.866798 2.148245 40 H 2.152434 3.866075 8.649931 1.083436 3.410826 41 H 3.842179 2.165465 8.916690 3.400383 1.084119 42 H 3.674012 4.781648 7.097727 4.359219 5.342860 43 H 7.573626 8.328881 2.219607 8.915839 9.582156 44 H 5.761752 4.863843 7.955464 6.322323 5.494447 45 H 9.240514 9.535754 2.743941 10.609797 10.876841 46 H 7.364942 6.628393 2.668007 8.617200 7.984226 47 H 11.247113 11.170517 4.654011 12.613962 12.548025 48 H 9.786589 8.837216 4.627853 11.012342 10.161226 21 22 23 24 25 21 C 0.000000 22 C 6.868426 0.000000 23 C 5.038996 8.845294 0.000000 24 C 7.822932 2.537246 9.798547 0.000000 25 C 2.089115 7.657105 5.589878 7.950193 0.000000 26 C 8.853431 3.024508 11.096581 1.402835 9.053512 27 C 8.006105 3.774767 9.762049 1.402326 7.782108 28 C 9.896715 4.407602 12.201474 2.424256 9.884116 29 C 9.143638 4.956298 10.996075 2.425097 8.729157 30 C 10.032761 5.215392 12.161053 2.801134 9.740346 31 C 11.261583 6.620125 13.431418 4.229508 10.820034 32 H 4.931506 4.210800 4.840127 5.685581 6.023562 33 H 3.201736 3.816631 6.125735 4.655954 3.870455 34 H 2.644476 4.597116 5.108377 6.051339 4.134326 35 H 6.393962 4.864842 5.724131 4.889801 6.514672 36 H 6.129966 5.779644 4.312886 6.390400 6.560406 37 H 6.991929 4.636528 5.929626 5.351363 7.579342 38 H 3.676413 5.657940 5.116608 5.621743 3.139299 39 H 4.675018 7.272095 3.372335 7.416821 4.261144 40 H 5.010721 8.509397 2.162125 9.980685 6.289783 41 H 5.753923 9.428466 2.144576 9.834631 5.507644 42 H 1.081207 6.935615 5.136535 8.211285 3.148889 43 H 7.604435 1.080658 9.816730 2.947158 8.462681 44 H 3.134863 8.476533 6.176536 8.514352 1.081457 45 H 8.991239 2.727276 11.337929 2.164772 9.417606 46 H 7.415250 4.039691 8.860249 2.146300 7.087272 47 H 10.741293 5.067264 13.189900 3.407412 10.788386 48 H 9.482444 5.898449 11.151860 3.408554 8.844712 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805790 6.137785 8.073126 7.516533 8.388709 33 H 5.719068 4.988145 6.826305 6.224666 7.048984 34 H 7.065562 6.527670 8.289569 7.834871 8.634469 35 H 6.234153 4.667580 7.172177 5.854991 7.014120 36 H 7.690422 6.348961 8.747349 7.589180 8.707669 37 H 6.521840 5.527118 7.615142 6.778762 7.731534 38 H 6.934430 5.295631 7.793328 6.371949 7.552347 39 H 8.799662 7.025540 9.687138 8.101339 9.380782 40 H 11.144423 10.244370 12.382236 11.575429 12.584811 41 H 11.211380 9.492105 12.146075 10.571791 11.859507 42 H 9.173936 8.553810 10.297341 9.747170 10.563106 43 H 2.916551 4.321338 4.252449 5.321101 5.296632 44 H 9.616385 8.197403 10.335486 9.023942 10.067157 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367521 3.256691 0.000000 34 H 9.997108 2.600972 1.779444 0.000000 35 H 8.255006 3.058773 4.260363 4.740989 0.000000 36 H 9.985863 2.497486 4.714732 4.522949 1.776257 37 H 9.039117 2.474507 4.855650 4.871221 1.774290 38 H 8.721173 4.031732 2.594628 3.460811 3.484217 39 H 10.529887 4.314588 4.524905 4.583842 3.535036 40 H 13.942537 4.492530 6.144224 4.648249 6.438457 41 H 13.004209 5.801149 6.596393 6.118807 5.549823 42 H 11.838027 4.892105 3.585249 2.543787 6.827023 43 H 6.630696 5.143458 4.655531 5.377445 5.921671 44 H 11.050462 6.955089 4.764701 5.186523 7.109864 45 H 4.579664 6.838772 5.894896 7.063909 6.708943 46 H 4.595678 5.569967 4.530293 6.041317 3.793479 47 H 2.674453 8.951065 7.700057 9.117641 8.197110 48 H 2.674572 8.045482 6.734240 8.373396 6.062927 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816127 0.000000 39 H 3.159284 4.701268 2.408957 0.000000 40 H 4.934325 6.135759 6.047777 4.950143 0.000000 41 H 4.512606 6.280343 4.763754 2.499239 4.299101 42 H 6.393961 7.165535 4.506871 5.345135 4.649785 43 H 6.815474 5.597767 6.651916 8.332621 9.349352 44 H 7.243792 8.325523 3.662888 4.643130 7.105523 45 H 8.009791 6.750413 7.443823 9.299794 11.177962 46 H 5.506873 4.896078 4.412398 6.015894 9.493058 47 H 9.738051 8.537646 8.813727 10.741147 13.281951 48 H 7.827660 7.179550 6.477201 8.082411 11.921208 41 42 43 44 45 41 H 0.000000 42 H 6.218192 0.000000 43 H 10.473691 7.599128 0.000000 44 H 5.769823 4.166138 9.284369 0.000000 45 H 11.646918 9.189376 2.251006 10.062649 0.000000 46 H 8.477729 8.025237 4.793512 7.478093 4.296687 47 H 13.194812 11.094781 4.700241 11.246291 2.452403 48 H 10.519186 10.173946 6.343589 9.022741 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758355 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8000357671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2304 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3130 641. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003237 -0.000002238 2 9 0.000000428 -0.000002385 -0.000000554 3 9 -0.000000250 0.000001451 0.000000291 4 8 -0.000000244 0.000001504 0.000000647 5 7 0.000000077 -0.000001062 0.000003144 6 7 0.000000185 -0.000000189 -0.000001550 7 7 -0.000000227 0.000000395 0.000003958 8 7 0.000000022 -0.000001130 0.000005585 9 7 -0.000000392 0.000002539 -0.000000646 10 6 -0.000000004 0.000000060 0.000000225 11 6 0.000000120 -0.000000393 -0.000001726 12 6 0.000000197 -0.000001381 0.000001435 13 6 -0.000000055 0.000000402 0.000000270 14 6 -0.000000088 0.000001117 -0.000002879 15 6 0.000000194 -0.000001115 -0.000001648 16 6 0.000000068 -0.000000857 -0.000000046 17 6 -0.000000408 0.000002051 0.000000514 18 6 0.000000263 -0.000001239 -0.000001635 19 6 0.000000098 -0.000000483 -0.000000187 20 6 -0.000000525 0.000002384 0.000000626 21 6 0.000000144 -0.000001921 0.000004134 22 6 0.000000621 -0.000002897 -0.000002101 23 6 -0.000000180 0.000001110 0.000000325 24 6 0.000000146 -0.000000456 -0.000001493 25 6 -0.000000254 0.000000237 0.000005470 26 6 0.000000322 -0.000001355 -0.000001769 27 6 -0.000000161 0.000001255 -0.000000980 28 6 0.000000157 -0.000000571 -0.000001619 29 6 -0.000000244 0.000002027 -0.000000739 30 6 -0.000000098 0.000001114 -0.000001067 31 6 -0.000000482 0.000001823 -0.000000748 32 1 0.000000331 -0.000001408 -0.000002066 33 1 0.000000211 -0.000001531 0.000001497 34 1 0.000000404 -0.000002576 0.000001030 35 1 -0.000000271 0.000002121 -0.000002511 36 1 -0.000000179 0.000001608 -0.000002867 37 1 0.000000043 0.000000724 -0.000004191 38 1 -0.000000350 0.000001601 0.000001908 39 1 -0.000000549 0.000003024 0.000000838 40 1 0.000000295 -0.000001501 -0.000000399 41 1 -0.000000670 0.000003665 0.000000911 42 1 0.000000381 -0.000003128 0.000003789 43 1 0.000000769 -0.000003922 -0.000002293 44 1 -0.000000462 0.000001230 0.000006409 45 1 0.000000537 -0.000002674 -0.000002102 46 1 -0.000000310 0.000001955 -0.000000827 47 1 0.000000286 -0.000001315 -0.000001723 48 1 -0.000000580 0.000003330 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006409 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000026 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 58 DE= -2.09D-11 DEPred=-3.45D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00064 0.00170 0.00321 0.00490 Eigenvalues --- 0.00557 0.00990 0.01168 0.01392 0.01516 Eigenvalues --- 0.01799 0.01870 0.01903 0.02073 0.02086 Eigenvalues --- 0.02136 0.02144 0.02164 0.02175 0.02183 Eigenvalues --- 0.02185 0.02206 0.02213 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02294 0.02455 Eigenvalues --- 0.02511 0.02546 0.02926 0.03895 0.04846 Eigenvalues --- 0.04867 0.04976 0.05506 0.05607 0.05688 Eigenvalues --- 0.05787 0.05902 0.06404 0.06727 0.07327 Eigenvalues --- 0.07414 0.08109 0.08596 0.09262 0.12462 Eigenvalues --- 0.13909 0.14836 0.15201 0.15772 0.15960 Eigenvalues --- 0.15990 0.15999 0.16002 0.16003 0.16017 Eigenvalues --- 0.16028 0.16064 0.16119 0.16753 0.16956 Eigenvalues --- 0.17910 0.18548 0.20103 0.21573 0.21942 Eigenvalues --- 0.22503 0.22641 0.23239 0.23767 0.24049 Eigenvalues --- 0.24171 0.24472 0.24640 0.24929 0.24966 Eigenvalues --- 0.25059 0.25259 0.25832 0.26570 0.26727 Eigenvalues --- 0.28028 0.28385 0.29209 0.30153 0.31077 Eigenvalues --- 0.31933 0.32753 0.33703 0.34453 0.34492 Eigenvalues --- 0.34540 0.34575 0.34787 0.35047 0.35391 Eigenvalues --- 0.35404 0.35414 0.35425 0.35477 0.35536 Eigenvalues --- 0.35604 0.35615 0.35775 0.35883 0.35996 Eigenvalues --- 0.36271 0.41327 0.41997 0.42560 0.42735 Eigenvalues --- 0.43058 0.43770 0.45363 0.45568 0.46250 Eigenvalues --- 0.46493 0.46822 0.47425 0.47584 0.47790 Eigenvalues --- 0.48555 0.48790 0.49518 0.49553 0.51967 Eigenvalues --- 0.53037 0.54107 0.56408 0.57259 0.61505 Eigenvalues --- 0.62244 0.65489 1.26476 Eigenvalue 1 is 3.13D-06 Eigenvector: D91 D92 D89 D90 D66 1 -0.48871 -0.48392 -0.45661 -0.45183 0.11166 D65 D64 D63 D68 D67 1 0.11151 0.10707 0.10692 0.10600 0.10585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.81557142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54145 0.45855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 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0.00000 1.85536 A18 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 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0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 -0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 0.00000 0.00000 2.09901 A77 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 0.00000 0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 0.00000 0.00000 2.09593 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D1 0.00674 0.00000 -0.00000 0.00000 0.00000 0.00674 D2 3.12358 0.00000 -0.00000 0.00001 0.00000 3.12359 D3 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D4 3.13643 -0.00000 0.00000 0.00000 0.00000 3.13643 D5 -2.80974 0.00000 0.00001 -0.00002 -0.00001 -2.80975 D6 -0.72973 -0.00000 0.00001 -0.00002 -0.00001 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-3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D31 1.24537 0.00000 0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 -0.00000 0.00000 -0.00001 -0.00000 -2.98937 D33 -2.99323 0.00000 0.00000 -0.00000 -0.00000 -2.99323 D34 -0.82519 0.00000 0.00000 -0.00000 -0.00000 -0.82519 D35 1.22325 0.00000 0.00000 -0.00000 -0.00000 1.22325 D36 1.17386 0.00000 0.00000 -0.00000 -0.00000 1.17386 D37 -2.94127 0.00000 0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89283 0.00000 0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 -0.00000 -0.00000 0.00001 0.00000 1.16710 D40 -0.91740 0.00000 -0.00000 0.00001 0.00000 -0.91740 D41 -3.01838 0.00000 -0.00000 0.00001 0.00000 -3.01838 D42 -3.06479 -0.00000 -0.00000 0.00000 0.00000 -3.06479 D43 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0.00000 0.00000 0.00212 D80 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D85 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D86 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 3.14066 -0.00000 -0.00000 0.00000 0.00000 3.14066 D88 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D89 -3.07865 -0.00000 -0.00001 -0.00001 -0.00002 -3.07867 D90 0.06339 -0.00000 -0.00001 -0.00001 -0.00002 0.06337 D91 0.06493 -0.00000 -0.00001 -0.00001 -0.00002 0.06491 D92 -3.07621 -0.00000 -0.00001 -0.00001 -0.00002 -3.07623 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D96 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.203985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750522 -1.702406 2.567294 2 9 0 -3.564849 -1.123709 1.733678 3 9 0 -6.998866 -1.094706 -1.439066 4 8 0 -0.862917 0.286157 -1.253071 5 7 0 -2.130325 2.033792 0.730974 6 7 0 1.549485 -1.022089 0.232236 7 7 0 -1.827239 2.736100 -0.380840 8 7 0 -3.508328 3.733228 0.739220 9 7 0 8.649987 0.932117 -1.676157 10 6 0 -1.553557 -0.210346 -0.135650 11 6 0 -0.885175 -1.562762 0.261368 12 6 0 -1.430491 0.801066 1.026843 13 6 0 -3.029085 -0.453232 -0.475038 14 6 0 -0.803292 -2.512697 -0.934689 15 6 0 0.478637 -1.383558 0.871168 16 6 0 -3.962356 -0.893987 0.463669 17 6 0 -3.506437 -0.242204 -1.770079 18 6 0 2.650074 -0.968147 1.057071 19 6 0 -5.297374 -1.116861 0.171802 20 6 0 -4.837850 -0.452355 -2.114283 21 6 0 -3.134214 2.638686 1.382365 22 6 0 2.402174 -1.305790 2.364540 23 6 0 -5.712297 -0.886637 -1.131013 24 6 0 3.945758 -0.567257 0.491166 25 6 0 -2.683481 3.743215 -0.332644 26 6 0 5.118656 -0.564176 1.260742 27 6 0 4.019853 -0.175453 -0.853273 28 6 0 6.328842 -0.179528 0.709323 29 6 0 5.225155 0.210833 -1.416402 30 6 0 6.388961 0.211457 -0.636093 31 6 0 7.635393 0.608678 -1.209571 32 1 0 -1.527613 -2.010147 1.026065 33 1 0 -0.372803 1.031074 1.179138 34 1 0 -1.846722 0.399837 1.950841 35 1 0 -0.147285 -2.099153 -1.702096 36 1 0 -1.794225 -2.673838 -1.366815 37 1 0 -0.404503 -3.479762 -0.617724 38 1 0 -1.062272 1.240237 -1.313450 39 1 0 -2.799454 0.089451 -2.522142 40 1 0 -5.985149 -1.457726 0.936400 41 1 0 -5.196034 -0.285492 -3.123826 42 1 0 -3.547708 2.257646 2.305859 43 1 0 3.084936 -1.341314 3.201435 44 1 0 -2.703816 4.507562 -1.097437 45 1 0 5.093463 -0.868717 2.301728 46 1 0 3.113856 -0.177949 -1.448674 47 1 0 7.229977 -0.181539 1.313105 48 1 0 5.271587 0.513215 -2.457222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433084 0.000000 3 F 8.744898 4.675427 0.000000 4 O 4.599212 4.267180 6.292157 0.000000 5 N 5.062661 3.610137 6.180555 2.932061 0.000000 6 N 2.560013 5.331142 8.710501 3.120469 4.809174 7 N 5.919179 4.731659 6.522319 2.773612 1.349528 8 N 7.143233 4.958022 6.343322 4.780138 2.187931 9 N 9.346076 12.847398 15.781345 9.544193 11.100591 10 C 3.852393 2.893772 5.668543 1.404324 2.473834 11 C 2.830600 3.088870 6.363001 2.390088 3.834857 12 C 3.660216 2.959706 6.378202 2.405261 1.448075 13 C 5.010155 2.369601 4.135215 2.417501 2.906462 14 C 3.915966 4.083586 6.375754 2.817535 5.020559 15 C 1.747120 4.142611 7.831582 3.016638 4.301700 16 C 5.223983 1.350447 3.589023 3.734495 3.464056 17 C 6.250336 3.613416 3.610179 2.744933 3.650905 18 C 2.535391 6.253580 9.967385 4.387612 5.654219 19 C 6.531331 2.332626 2.343174 4.864476 4.502164 20 C 7.396600 4.108291 2.353407 4.133664 4.648344 21 C 5.944772 3.803220 6.069121 4.199846 1.340895 22 C 1.710662 6.003041 10.143546 5.126619 5.862158 23 C 7.490726 3.588062 1.339197 4.990674 4.982612 24 C 3.975978 7.633001 11.126042 5.185946 6.613755 25 C 7.060935 5.360359 6.576640 4.014087 2.087915 26 C 4.699281 8.714357 12.425972 6.543817 7.718667 27 C 4.971960 8.069648 11.072504 4.920810 6.724232 28 C 6.073621 9.991292 13.530741 7.469221 8.743957 29 C 6.289090 9.432295 12.293561 6.090728 7.876388 30 C 6.761402 10.318761 13.475338 7.278460 8.818618 31 C 8.185797 11.709369 14.734848 8.504540 10.058127 32 H 2.767668 2.331700 6.070381 3.302921 4.099243 33 H 3.265080 3.890985 7.434961 2.590512 2.072482 34 H 3.397810 2.306581 6.345843 3.353482 2.058717 35 H 4.380771 4.943256 6.929810 2.530505 5.189751 36 H 4.785042 3.892437 5.439408 3.105131 5.164829 37 H 3.825887 4.589974 7.060362 3.846551 5.932683 38 H 5.196685 4.597404 6.380509 0.976553 2.439290 39 H 6.458749 4.491057 4.495591 2.323663 3.848501 40 H 6.934620 2.570033 2.608111 5.837137 5.205052 41 H 8.352126 5.192178 2.596815 4.754199 5.443999 42 H 5.850226 3.429468 6.096985 4.874510 2.130575 43 H 2.445815 6.813319 11.103069 6.170643 6.685318 44 H 7.995400 6.361431 7.067501 4.607971 3.129140 45 H 4.430203 8.680672 12.659741 7.031983 7.941974 46 H 4.902786 7.458347 10.154196 4.008539 6.094596 47 H 6.772693 10.844024 14.521305 8.502878 9.636485 48 H 7.113000 9.915935 12.417168 6.255692 8.201527 6 7 8 9 10 6 N 0.000000 7 N 5.089411 0.000000 8 N 6.960715 2.252745 0.000000 9 N 7.607760 10.710018 12.708459 0.000000 10 C 3.228488 2.969269 4.487573 10.382230 0.000000 11 C 2.494142 4.447485 5.929316 10.044787 1.559932 12 C 3.582674 2.425558 3.605234 10.437406 1.545798 13 C 4.667670 3.409566 4.385265 11.822124 1.533415 14 C 3.019799 5.376345 7.009335 10.088657 2.549937 15 C 1.298310 4.884277 6.488051 8.866915 2.553414 16 C 5.518184 4.295282 4.657595 12.922256 2.574657 17 C 5.493618 3.690526 4.701132 12.213374 2.546785 18 C 1.376430 5.986264 7.754346 6.861523 4.434790 19 C 6.847781 5.214648 5.200578 14.217670 3.864254 20 C 6.828528 4.715384 5.237291 13.565783 3.841893 21 C 6.054842 2.196944 1.323488 12.293671 3.594417 22 C 2.313933 6.462346 7.935200 7.769854 4.806116 23 C 7.389877 5.364761 5.449625 14.487245 4.329346 24 C 2.452762 6.708208 8.609246 5.392141 5.546418 25 C 6.398845 1.322783 1.352540 11.753928 4.116574 26 C 3.742525 7.863337 9.652177 4.830587 6.825946 27 C 2.828046 6.548955 8.630605 4.831355 5.619529 28 C 4.876451 8.729891 10.586807 3.509129 7.927619 29 C 4.212915 7.562117 9.660626 3.509587 6.911487 30 C 5.069138 8.599123 10.594843 2.591008 7.969439 31 C 6.463474 9.734173 11.736402 1.162633 9.287676 32 H 3.327905 4.959437 6.082095 10.933548 2.142321 33 H 2.967708 2.730573 4.162534 9.464315 2.159623 34 H 4.063213 3.300793 3.916690 11.118423 2.193562 35 H 2.789397 5.286552 7.160538 9.304906 2.828241 36 H 4.057787 5.499151 6.958738 11.053515 2.764504 37 H 3.252792 6.381005 7.968830 10.127623 3.498828 38 H 3.785305 1.921599 4.051130 9.723912 1.932036 39 H 5.266440 3.540499 4.941265 11.511538 2.708779 40 H 7.579996 6.050745 5.754957 15.057358 4.726971 41 H 7.570188 5.291764 5.824224 13.974642 4.711950 42 H 6.406087 3.226032 2.152499 12.899506 4.003572 43 H 3.357925 7.320346 8.676671 7.741395 5.825019 44 H 7.101806 2.102375 2.149452 11.917533 4.950433 45 H 4.106836 8.251484 9.879785 5.631646 7.110354 46 H 2.446485 5.834927 7.996094 5.650907 4.848693 47 H 5.843184 9.665155 11.444036 3.491754 8.902258 48 H 4.841940 7.723076 9.882947 3.492726 7.245400 11 12 13 14 15 11 C 0.000000 12 C 2.543817 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485844 0.000000 16 C 3.155507 3.098501 1.395145 3.815142 4.486441 17 C 3.569547 3.636033 1.396255 3.627673 4.915251 18 C 3.672151 4.447701 5.904688 4.275334 2.218617 19 C 4.435578 4.400264 2.450294 4.834196 5.824306 20 C 4.743455 4.800816 2.441057 4.681251 6.168071 21 C 4.895608 2.530991 3.608456 6.110539 5.430696 22 C 3.911013 4.573576 6.187781 4.755685 2.436432 23 C 5.069219 5.083163 2.796028 5.175031 6.525590 24 C 4.937788 5.573448 7.042371 5.326469 3.582133 25 C 5.633839 3.474828 4.213061 6.560031 6.142634 26 C 6.167812 6.694022 8.331322 6.609548 4.727888 27 C 5.217888 5.847622 7.064542 5.360230 4.119882 28 C 7.359079 7.827493 9.436548 7.682043 5.975013 29 C 6.580021 7.114453 8.334244 6.632634 5.504951 30 C 7.540977 8.016036 9.442846 7.696666 6.304588 31 C 8.915094 9.339637 10.742360 9.001664 7.714768 32 H 1.094368 2.812891 2.632815 2.149826 2.107521 33 H 2.798716 1.093070 3.463423 4.148722 2.578806 34 H 2.762369 1.089956 2.830300 4.230589 3.123057 35 H 2.165038 4.183898 3.538290 1.090998 2.743273 36 H 2.170678 4.235193 2.692812 1.093000 3.440828 37 H 2.163039 4.699228 4.008575 1.093030 2.718604 38 H 3.219971 2.409445 2.727476 3.780878 3.745831 39 H 3.760612 3.869852 2.130228 3.643603 4.942691 40 H 5.145526 5.084804 3.426292 5.609419 6.464541 41 H 5.628007 5.708588 3.426351 5.389707 7.026209 42 H 5.085719 2.870560 3.918063 6.386638 5.614994 43 H 4.945181 5.450480 7.189326 5.796377 3.496387 44 H 6.480945 4.457807 5.010256 7.274787 6.979163 45 H 6.355224 6.853866 8.594117 6.924506 4.858825 46 H 4.564449 5.266664 6.225711 4.589039 3.712080 47 H 8.298772 8.720732 10.417276 8.661425 6.871735 48 H 7.043162 7.559062 8.588610 6.955458 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639417 6.813399 0.000000 19 C 1.384605 2.782693 7.997984 0.000000 20 C 2.758146 1.391151 8.148162 2.424648 0.000000 21 C 3.742940 4.286721 6.824445 4.499873 4.968245 22 C 6.655083 7.289580 1.372928 8.007923 8.556059 23 C 2.367564 2.385271 8.644282 1.386539 1.385669 24 C 7.914908 7.794492 1.469612 9.264963 9.162606 25 C 4.875785 4.315905 7.250865 5.541411 5.041662 26 C 9.121890 9.147774 2.509696 10.487370 10.513578 27 C 8.121963 7.582218 2.480741 9.420602 8.951298 28 C 10.318893 10.143179 3.778384 11.676319 11.521381 29 C 9.442756 8.750487 3.760200 10.724214 10.108953 30 C 10.468106 9.970488 4.270544 11.789298 11.343147 31 C 11.813785 11.188323 5.698899 13.120295 12.550940 32 H 2.736801 3.854840 4.305786 3.967219 4.821429 33 H 4.135534 4.487625 3.626233 5.466237 5.743155 34 H 2.891638 4.124575 4.784493 4.168015 5.118429 35 H 4.549475 3.838852 4.088692 5.567747 4.988311 36 H 3.349526 3.001189 5.341948 4.130807 3.841529 37 H 4.529233 4.629438 4.294600 5.490613 5.573100 38 H 4.015414 2.894838 4.927254 5.069317 4.214403 39 H 3.351799 1.084167 6.605047 3.866798 2.148246 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842180 2.165465 8.916688 3.400383 1.084119 42 H 3.674016 4.781655 7.097726 4.359224 5.342868 43 H 7.573625 8.328878 2.219607 8.915839 9.582153 44 H 5.761746 4.863838 7.955466 6.322313 5.494439 45 H 9.240506 9.535744 2.743940 10.609790 10.876833 46 H 7.364953 6.628402 2.668008 8.617209 7.984232 47 H 11.247108 11.170510 4.654011 12.613958 12.548019 48 H 9.786599 8.837224 4.627853 11.012350 10.161233 21 22 23 24 25 21 C 0.000000 22 C 6.868417 0.000000 23 C 5.038997 8.845293 0.000000 24 C 7.822935 2.537245 9.798546 0.000000 25 C 2.089115 7.657097 5.589870 7.950198 0.000000 26 C 8.853416 3.024506 11.096577 1.402835 9.053499 27 C 8.006131 3.774768 9.762053 1.402326 7.782140 28 C 9.896704 4.407600 12.201470 2.424256 9.884108 29 C 9.143665 4.956298 10.996078 2.425097 8.729191 30 C 10.032770 5.215392 12.161053 2.801133 9.740360 31 C 11.261594 6.620124 13.431418 4.229508 10.820051 32 H 4.931508 4.210802 4.840129 5.685581 6.023562 33 H 3.201735 3.816622 6.125734 4.655957 3.870456 34 H 2.644475 4.597110 5.108377 6.051343 4.134325 35 H 6.393963 4.864843 5.724132 4.889796 6.514672 36 H 6.129965 5.779648 4.312885 6.390398 6.560400 37 H 6.991930 4.636538 5.929624 5.351364 7.579341 38 H 3.676414 5.657936 5.116602 5.621747 3.139300 39 H 4.675023 7.272090 3.372335 7.416818 4.261144 40 H 5.010719 8.509398 2.162125 9.980686 6.289775 41 H 5.753927 9.428463 2.144576 9.834628 5.507640 42 H 1.081207 6.935605 5.136541 8.211286 3.148889 43 H 7.604423 1.080658 9.816728 2.947158 8.462671 44 H 3.134862 8.476526 6.176526 8.514358 1.081457 45 H 8.991205 2.727273 11.337922 2.164772 9.417574 46 H 7.415295 4.039693 8.860256 2.146300 7.087325 47 H 10.741272 5.067262 13.189896 3.407412 10.788366 48 H 9.482486 5.898449 11.151866 3.408553 8.844764 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789100 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805791 6.137784 8.073127 7.516533 8.388709 33 H 5.719056 4.988169 6.826297 6.224689 7.048992 34 H 7.065553 6.527688 8.289565 7.834889 8.634477 35 H 6.234156 4.667565 7.172177 5.854978 7.014114 36 H 7.690426 6.348950 8.747352 7.589169 8.707664 37 H 6.521853 5.527103 7.615152 6.778748 7.731532 38 H 6.934424 5.295652 7.793325 6.371970 7.552355 39 H 8.799654 7.025543 9.687132 8.101342 9.380781 40 H 11.144421 10.244375 12.382235 11.575434 12.584813 41 H 11.211375 9.492106 12.146070 10.571793 11.859506 42 H 9.173920 8.553833 10.297329 9.747194 10.563113 43 H 2.916548 4.321338 4.252446 5.321101 5.296631 44 H 9.616372 8.197437 10.335479 9.023979 10.067172 45 H 1.084911 3.404010 2.129999 3.873920 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367530 3.256692 0.000000 34 H 9.997116 2.600974 1.779444 0.000000 35 H 8.255000 3.058773 4.260363 4.740990 0.000000 36 H 9.985858 2.497487 4.714731 4.522949 1.776257 37 H 9.039113 2.474506 4.855652 4.871222 1.774290 38 H 8.721183 4.031732 2.594631 3.460813 3.484217 39 H 10.529886 4.314588 4.524905 4.583843 3.535034 40 H 13.942539 4.492532 6.144223 4.648248 6.438459 41 H 13.004208 5.801150 6.596393 6.118808 5.549823 42 H 11.838036 4.892108 3.585248 2.543786 6.827026 43 H 6.630694 5.143460 4.655521 5.377439 5.921672 44 H 11.050481 6.955089 4.764703 5.186523 7.109863 45 H 4.579664 6.838773 5.894869 7.063888 6.708951 46 H 4.595678 5.569965 4.530334 6.041347 3.793453 47 H 2.674453 8.951066 7.700042 9.117630 8.197114 48 H 2.674571 8.045481 6.734273 8.373422 6.062908 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982283 4.816127 0.000000 39 H 3.159277 4.701264 2.408952 0.000000 40 H 4.934326 6.135759 6.047772 4.950144 0.000000 41 H 4.512602 6.280340 4.763748 2.499239 4.299101 42 H 6.393964 7.165537 4.506874 5.345143 4.649788 43 H 6.815479 5.597779 6.651911 8.332616 9.349353 44 H 7.243785 8.325522 3.662888 4.643128 7.105512 45 H 8.009801 6.750436 7.443807 9.299782 11.177956 46 H 5.506853 4.896049 4.412435 6.015902 9.493066 47 H 9.738057 8.537662 8.813718 10.741139 13.281948 48 H 7.827643 7.179528 6.477232 8.082419 11.921216 41 42 43 44 45 41 H 0.000000 42 H 6.218200 0.000000 43 H 10.473689 7.599115 0.000000 44 H 5.769816 4.166138 9.284359 0.000000 45 H 11.646910 9.189341 2.251000 10.062617 0.000000 46 H 8.477733 8.025277 4.793514 7.478148 4.296687 47 H 13.194806 11.094759 4.700238 11.246272 2.452403 48 H 10.519191 10.173984 6.343589 9.022798 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480056 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758358 0.0624457 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8002298263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3388 3208. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2399 716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003233 -0.000002070 2 9 0.000000387 -0.000002400 -0.000000513 3 9 -0.000000401 0.000001424 0.000000226 4 8 -0.000000571 0.000001535 0.000000639 5 7 -0.000000007 -0.000001095 0.000003192 6 7 -0.000000056 -0.000000209 -0.000001507 7 7 -0.000000311 0.000000417 0.000004048 8 7 -0.000000091 -0.000001019 0.000005563 9 7 -0.000000325 0.000002557 -0.000000625 10 6 0.000000048 0.000000096 0.000000119 11 6 0.000000198 -0.000000369 -0.000001505 12 6 0.000000247 -0.000001525 0.000001444 13 6 -0.000000054 0.000000363 0.000000483 14 6 -0.000000081 0.000001145 -0.000002742 15 6 0.000000207 -0.000001040 -0.000002018 16 6 0.000000344 -0.000000725 -0.000000288 17 6 -0.000000430 0.000002046 0.000000532 18 6 0.000000590 -0.000001154 -0.000001636 19 6 -0.000000109 -0.000000532 -0.000000236 20 6 -0.000000344 0.000002453 0.000000533 21 6 0.000000233 -0.000001974 0.000004197 22 6 0.000000361 -0.000002965 -0.000002169 23 6 -0.000000065 0.000001078 0.000000516 24 6 -0.000000039 -0.000000485 -0.000001533 25 6 -0.000000162 0.000000305 0.000005302 26 6 0.000000264 -0.000001353 -0.000001690 27 6 -0.000000149 0.000001185 -0.000000867 28 6 0.000000280 -0.000000603 -0.000001494 29 6 -0.000000408 0.000002079 -0.000000987 30 6 -0.000000184 0.000001056 -0.000000880 31 6 -0.000000302 0.000001885 -0.000000942 32 1 0.000000316 -0.000001373 -0.000002125 33 1 0.000000205 -0.000001488 0.000001525 34 1 0.000000451 -0.000002565 0.000001003 35 1 -0.000000264 0.000002086 -0.000002566 36 1 -0.000000159 0.000001570 -0.000002889 37 1 0.000000056 0.000000724 -0.000004218 38 1 -0.000000225 0.000001530 0.000001950 39 1 -0.000000622 0.000003024 0.000000824 40 1 0.000000308 -0.000001502 -0.000000368 41 1 -0.000000663 0.000003660 0.000000909 42 1 0.000000425 -0.000003191 0.000003742 43 1 0.000000747 -0.000003938 -0.000002223 44 1 -0.000000484 0.000001220 0.000006411 45 1 0.000000653 -0.000002680 -0.000002130 46 1 -0.000000312 0.000001979 -0.000000823 47 1 0.000000270 -0.000001346 -0.000001712 48 1 -0.000000578 0.000003349 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000053 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 59 DE= 2.73D-12 DEPred=-1.20D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00056 0.00147 0.00326 0.00473 Eigenvalues --- 0.00556 0.00988 0.01229 0.01398 0.01510 Eigenvalues --- 0.01803 0.01866 0.01896 0.02073 0.02091 Eigenvalues --- 0.02136 0.02144 0.02160 0.02174 0.02182 Eigenvalues --- 0.02184 0.02206 0.02213 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02295 0.02461 Eigenvalues --- 0.02510 0.02548 0.02926 0.03859 0.04755 Eigenvalues --- 0.04859 0.04951 0.05480 0.05602 0.05688 Eigenvalues --- 0.05809 0.05856 0.06406 0.06732 0.07329 Eigenvalues --- 0.07398 0.08046 0.08511 0.09267 0.12383 Eigenvalues --- 0.13415 0.14813 0.14922 0.15806 0.15954 Eigenvalues --- 0.15988 0.15999 0.16003 0.16003 0.16019 Eigenvalues --- 0.16036 0.16072 0.16127 0.16790 0.17000 Eigenvalues --- 0.17783 0.18417 0.19958 0.21559 0.21849 Eigenvalues --- 0.22516 0.22626 0.23139 0.23698 0.23987 Eigenvalues --- 0.24192 0.24402 0.24671 0.24871 0.24982 Eigenvalues --- 0.25043 0.25247 0.25822 0.26567 0.26874 Eigenvalues --- 0.28212 0.28418 0.29232 0.30011 0.31474 Eigenvalues --- 0.31930 0.32762 0.33659 0.34453 0.34494 Eigenvalues --- 0.34546 0.34609 0.34798 0.35109 0.35365 Eigenvalues --- 0.35401 0.35410 0.35423 0.35473 0.35532 Eigenvalues --- 0.35608 0.35646 0.35792 0.35897 0.35995 Eigenvalues --- 0.36296 0.41262 0.41933 0.42528 0.42621 Eigenvalues --- 0.42950 0.43831 0.45141 0.45560 0.46351 Eigenvalues --- 0.46552 0.46806 0.47505 0.47603 0.47819 Eigenvalues --- 0.48502 0.48801 0.49616 0.49734 0.51735 Eigenvalues --- 0.52908 0.54175 0.56143 0.57228 0.61508 Eigenvalues --- 0.61941 0.65331 1.26493 Eigenvalue 1 is 3.36D-06 Eigenvector: D91 D92 D89 D90 D15 1 -0.48519 -0.48291 -0.45385 -0.45157 -0.12065 D14 D13 D65 D19 D66 1 -0.11891 -0.11648 0.06682 0.06618 0.06443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.82136463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75864 0.24136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 -0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86944 A3 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 -0.00000 1.87296 A21 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.000726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750528 -1.702491 2.567277 2 9 0 -3.564836 -1.123672 1.733701 3 9 0 -6.998888 -1.094671 -1.439004 4 8 0 -0.862923 0.286121 -1.253100 5 7 0 -2.130286 2.033796 0.730937 6 7 0 1.549478 -1.022084 0.232241 7 7 0 -1.827183 2.736099 -0.380874 8 7 0 -3.508313 3.733213 0.739137 9 7 0 8.649964 0.932214 -1.676116 10 6 0 -1.553552 -0.210359 -0.135663 11 6 0 -0.885180 -1.562775 0.261368 12 6 0 -1.430460 0.801068 1.026815 13 6 0 -3.029087 -0.453232 -0.475030 14 6 0 -0.803306 -2.512725 -0.934678 15 6 0 0.478634 -1.383579 0.871166 16 6 0 -3.962353 -0.893964 0.463693 17 6 0 -3.506453 -0.242213 -1.770067 18 6 0 2.650072 -0.968173 1.057073 19 6 0 -5.297377 -1.116826 0.171845 20 6 0 -4.837872 -0.452353 -2.114254 21 6 0 -3.134201 2.638678 1.382298 22 6 0 2.402178 -1.305870 2.364529 23 6 0 -5.712312 -0.886614 -1.130967 24 6 0 3.945751 -0.567260 0.491176 25 6 0 -2.683439 3.743204 -0.332706 26 6 0 5.118658 -0.564222 1.260739 27 6 0 4.019833 -0.175385 -0.853244 28 6 0 6.328840 -0.179550 0.709326 29 6 0 5.225129 0.210927 -1.416367 30 6 0 6.388944 0.211506 -0.636070 31 6 0 7.635372 0.608755 -1.209541 32 1 0 -1.527621 -2.010148 1.026069 33 1 0 -0.372768 1.031069 1.179092 34 1 0 -1.846680 0.399856 1.950825 35 1 0 -0.147305 -2.099193 -1.702097 36 1 0 -1.794243 -2.673872 -1.366796 37 1 0 -0.404516 -3.479787 -0.617704 38 1 0 -1.062245 1.240207 -1.313477 39 1 0 -2.799477 0.089425 -2.522144 40 1 0 -5.985147 -1.457672 0.936457 41 1 0 -5.196065 -0.285498 -3.123794 42 1 0 -3.547711 2.257640 2.305785 43 1 0 3.084944 -1.341426 3.201421 44 1 0 -2.703765 4.507548 -1.097504 45 1 0 5.093478 -0.868819 2.301708 46 1 0 3.113830 -0.177846 -1.448635 47 1 0 7.229981 -0.181596 1.313099 48 1 0 5.271550 0.513364 -2.457171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433085 0.000000 3 F 8.744895 4.675427 0.000000 4 O 4.599248 4.267181 6.292155 0.000000 5 N 5.062715 3.610135 6.180553 2.932061 0.000000 6 N 2.560013 5.331126 8.710505 3.120468 4.809134 7 N 5.919229 4.731670 6.522345 2.773620 1.349528 8 N 7.143298 4.957992 6.343255 4.780119 2.187931 9 N 9.346077 12.847368 15.781352 9.544182 11.100504 10 C 3.852418 2.893773 5.668544 1.404325 2.473833 11 C 2.830597 3.088872 6.363003 2.390089 3.834854 12 C 3.660265 2.959707 6.378204 2.405261 1.448075 13 C 5.010166 2.369601 4.135216 2.417500 2.906460 14 C 3.915938 4.083597 6.375771 2.817532 5.020559 15 C 1.747119 4.142604 7.831583 3.016650 4.301695 16 C 5.223985 1.350447 3.589024 3.734494 3.464053 17 C 6.250348 3.613416 3.610179 2.744930 3.650901 18 C 2.535390 6.253565 9.967388 4.387629 5.654203 19 C 6.531329 2.332626 2.343174 4.864475 4.502163 20 C 7.396607 4.108290 2.353407 4.133661 4.648340 21 C 5.944833 3.803184 6.069057 4.199827 1.340894 22 C 1.710661 6.003032 10.143546 5.126652 5.862186 23 C 7.490726 3.588061 1.339198 4.990671 4.982609 24 C 3.975978 7.632980 11.126046 5.185953 6.613714 25 C 7.060994 5.360353 6.576628 4.014078 2.087915 26 C 4.699283 8.714341 12.425978 6.543835 7.718652 27 C 4.971959 8.069618 11.072508 4.920791 6.724142 28 C 6.073623 9.991272 13.530747 7.469231 8.743923 29 C 6.289089 9.432262 12.293563 6.090705 7.876287 30 C 6.761402 10.318733 13.475343 7.278453 8.818546 31 C 8.185798 11.709339 14.734853 8.504529 10.058046 32 H 2.767659 2.331701 6.070375 3.302921 4.099243 33 H 3.265149 3.890989 7.434962 2.590512 2.072481 34 H 3.397847 2.306586 6.345849 3.353483 2.058718 35 H 4.380757 4.943265 6.929825 2.530500 5.189747 36 H 4.785015 3.892455 5.439432 3.105132 5.164838 37 H 3.825835 4.589990 7.060386 3.846548 5.932682 38 H 5.196717 4.597410 6.380528 0.976553 2.439287 39 H 6.458770 4.491058 4.495590 2.323661 3.848497 40 H 6.934611 2.570031 2.608114 5.837135 5.205049 41 H 8.352133 5.192177 2.596815 4.754194 5.443994 42 H 5.850288 3.429408 6.096889 4.874488 2.130574 43 H 2.445814 6.813309 11.103067 6.170682 6.685360 44 H 7.995457 6.361431 7.067500 4.607966 3.129141 45 H 4.430209 8.680667 12.659750 7.032017 7.941995 46 H 4.902784 7.458313 10.154198 4.008499 6.094478 47 H 6.772694 10.844006 14.521311 8.502895 9.636466 48 H 7.112997 9.915897 12.417169 6.255652 8.201398 6 7 8 9 10 6 N 0.000000 7 N 5.089370 0.000000 8 N 6.960679 2.252745 0.000000 9 N 7.607761 10.709914 12.708374 0.000000 10 C 3.228474 2.969279 4.487552 10.382207 0.000000 11 C 2.494144 4.447489 5.929298 10.044790 1.559930 12 C 3.582633 2.425557 3.605233 10.437337 1.545798 13 C 4.667663 3.409586 4.385224 11.822112 1.533415 14 C 3.019819 5.376354 7.009313 10.088690 2.549938 15 C 1.298310 4.884275 6.488046 8.866915 2.553415 16 C 5.518175 4.295300 4.657552 12.922239 2.574657 17 C 5.493621 3.690549 4.701077 12.213377 2.546785 18 C 1.376431 5.986246 7.754342 6.861524 4.434789 19 C 6.847777 5.214670 5.200524 14.217660 3.864255 20 C 6.828534 4.715409 5.237226 13.565793 3.841893 21 C 6.054805 2.196944 1.323489 12.293595 3.594394 22 C 2.313933 6.462372 7.935248 7.769857 4.806132 23 C 7.389877 5.364786 5.449560 14.487247 4.329346 24 C 2.452762 6.708161 8.609218 5.392142 5.546408 25 C 6.398807 1.322783 1.352541 11.753827 4.116568 26 C 3.742525 7.863315 9.652184 4.830586 6.825947 27 C 2.828044 6.548853 8.630516 4.831357 5.619499 28 C 4.876451 8.729848 10.586793 3.509127 7.927614 29 C 4.212913 7.562000 9.660523 3.509590 6.911455 30 C 5.069137 8.599037 10.594778 2.591009 7.969419 31 C 6.463473 9.734076 11.736324 1.162633 9.287653 32 H 3.327907 4.959445 6.082078 10.933551 2.142320 33 H 2.967658 2.730558 4.162546 9.464232 2.159623 34 H 4.063168 3.300793 3.916693 11.118348 2.193562 35 H 2.789426 5.286556 7.160514 9.304948 2.828240 36 H 4.057806 5.499174 6.958716 11.053552 2.764510 37 H 3.252814 6.381012 7.968811 10.127666 3.498829 38 H 3.785275 1.921606 4.051117 9.723857 1.932038 39 H 5.266450 3.540519 4.941214 11.511549 2.708781 40 H 7.579988 6.050764 5.754905 15.057343 4.726971 41 H 7.570197 5.291789 5.824155 13.974660 4.711950 42 H 6.406053 3.226032 2.152500 12.899441 4.003543 43 H 3.357925 7.320385 8.676741 7.741399 5.825040 44 H 7.101769 2.102376 2.149452 11.917423 4.950431 45 H 4.106839 8.251499 9.879835 5.631643 7.110370 46 H 2.446484 5.834792 7.995969 5.650909 4.848651 47 H 5.843183 9.665128 11.444043 3.491752 8.902257 48 H 4.841938 7.722924 9.882803 3.492731 7.245357 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901539 3.067065 0.000000 15 C 1.504644 2.905434 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815154 4.486437 17 C 3.569549 3.636032 1.396256 3.627686 4.915256 18 C 3.672152 4.447681 5.904689 4.275340 2.218618 19 C 4.435580 4.400266 2.450294 4.834212 5.824303 20 C 4.743457 4.800816 2.441057 4.681266 6.168075 21 C 4.895588 2.530990 3.608410 6.110516 5.430689 22 C 3.911012 4.573596 6.187788 4.755671 2.436431 23 C 5.069220 5.083164 2.796028 5.175047 6.525590 24 C 4.937789 5.573409 7.042367 5.326485 3.582133 25 C 5.633833 3.474827 4.213052 6.560025 6.142631 26 C 6.167813 6.694004 8.331324 6.609552 4.727889 27 C 5.217889 5.847545 7.064526 5.360267 4.119880 28 C 7.359080 7.827461 9.436546 7.682055 5.975014 29 C 6.580022 7.114371 8.334225 6.632672 5.504950 30 C 7.540978 8.015975 9.442835 7.696693 6.304588 31 C 8.915095 9.339571 10.742347 9.001693 7.714767 32 H 1.094368 2.812894 2.632809 2.149824 2.107520 33 H 2.798715 1.093070 3.463423 4.148718 2.578803 34 H 2.762366 1.089956 2.830303 4.230590 3.123042 35 H 2.165040 4.183893 3.538298 1.090999 2.743279 36 H 2.170680 4.235200 2.692829 1.093000 3.440828 37 H 2.163040 4.699226 4.008586 1.093030 2.718598 38 H 3.219968 2.409438 2.727489 3.780879 3.745828 39 H 3.760616 3.869852 2.130229 3.643615 4.942702 40 H 5.145527 5.084805 3.426292 5.609434 6.464535 41 H 5.628009 5.708586 3.426351 5.389721 7.026214 42 H 5.085694 2.870561 3.918001 6.386607 5.614986 43 H 4.945179 5.450510 7.189336 5.796357 3.496387 44 H 6.480941 4.457806 5.010254 7.274784 6.979162 45 H 6.355228 6.853879 8.594129 6.924500 4.858829 46 H 4.564452 5.266565 6.225687 4.589092 3.712079 47 H 8.298773 8.720712 10.417277 8.661430 6.871736 48 H 7.043162 7.558960 8.588583 6.955507 6.135818 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639410 6.813408 0.000000 19 C 1.384606 2.782693 7.997979 0.000000 20 C 2.758145 1.391151 8.148171 2.424648 0.000000 21 C 3.742891 4.286667 6.824438 4.499815 4.968183 22 C 6.655080 7.289593 1.372928 8.007918 8.556069 23 C 2.367563 2.385271 8.644284 1.386538 1.385670 24 C 7.914897 7.794500 1.469611 9.264957 9.162615 25 C 4.875777 4.315890 7.250855 5.541402 5.041646 26 C 9.121884 9.147787 2.509696 10.487366 10.513590 27 C 8.121944 7.582217 2.480740 9.420591 8.951302 28 C 10.318884 10.143190 3.778385 11.676313 11.521392 29 C 9.442734 8.750484 3.760200 10.724201 10.108956 30 C 10.468089 9.970491 4.270544 11.789288 11.343154 31 C 11.813767 11.188324 5.698900 13.120284 12.550947 32 H 2.736796 3.854835 4.305785 3.967214 4.821423 33 H 4.135536 4.487623 3.626212 5.466239 5.743154 34 H 2.891643 4.124577 4.784462 4.168022 5.118433 35 H 4.549485 3.838863 4.088709 5.567760 4.988324 36 H 3.349547 3.001209 5.341955 4.130830 3.841552 37 H 4.529249 4.629453 4.294600 5.490634 5.573119 38 H 4.015425 2.894857 4.927246 5.069332 4.214423 39 H 3.351799 1.084167 6.605065 3.866798 2.148244 40 H 2.152433 3.866075 8.649922 1.083436 3.410827 41 H 3.842179 2.165465 8.916701 3.400383 1.084119 42 H 3.673940 4.781583 7.097723 4.359134 5.342782 43 H 7.573623 8.328894 2.219608 8.915833 9.582164 44 H 5.761745 4.863833 7.955457 6.322314 5.494434 45 H 9.240509 9.535765 2.743943 10.609793 10.876851 46 H 7.364929 6.628394 2.668008 8.617195 7.984232 47 H 11.247101 11.170523 4.654011 12.613953 12.548033 48 H 9.786571 8.837213 4.627852 11.012332 10.161231 21 22 23 24 25 21 C 0.000000 22 C 6.868459 0.000000 23 C 5.038933 8.845294 0.000000 24 C 7.822906 2.537246 9.798547 0.000000 25 C 2.089116 7.657136 5.589858 7.950160 0.000000 26 C 8.853419 3.024510 11.096581 1.402835 9.053492 27 C 8.006048 3.774767 9.762051 1.402326 7.782041 28 C 9.896688 4.407603 12.201474 2.424256 9.884078 29 C 9.143572 4.956299 10.996076 2.425098 8.729075 30 C 10.032710 5.215394 12.161053 2.801134 9.740281 31 C 11.261524 6.620127 13.431417 4.229509 10.819957 32 H 4.931489 4.210796 4.840122 5.685582 6.023558 33 H 3.201752 3.816657 6.125734 4.655909 3.870454 34 H 2.644477 4.597113 5.108381 6.051293 4.134327 35 H 6.393940 4.864840 5.724146 4.889823 6.514661 36 H 6.129943 5.779634 4.312908 6.390415 6.560402 37 H 6.991910 4.636503 5.929644 5.351379 7.579335 38 H 3.676401 5.657956 5.116620 5.621720 3.139295 39 H 4.674976 7.272114 3.372334 7.416835 4.261127 40 H 5.010664 8.509386 2.162126 9.980674 6.289767 41 H 5.753864 9.428475 2.144577 9.834643 5.507622 42 H 1.081207 6.935649 5.136448 8.211264 3.148890 43 H 7.604485 1.080658 9.816728 2.947160 8.462728 44 H 3.134863 8.476565 6.176525 8.514320 1.081457 45 H 8.991249 2.727280 11.337932 2.164773 9.417608 46 H 7.415179 4.039692 8.860251 2.146300 7.087190 47 H 10.741275 5.067265 13.189900 3.407412 10.788356 48 H 9.482359 5.898449 11.151860 3.408554 8.844606 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788037 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716451 3.716711 2.451633 2.451594 1.428376 32 H 6.805791 6.137786 8.073127 7.516535 8.388710 33 H 5.719037 4.988072 6.826260 6.224587 7.048918 34 H 7.065522 6.527609 8.289521 7.834804 8.634409 35 H 6.234171 4.667615 7.172199 5.855027 7.014150 36 H 7.690433 6.348988 8.747365 7.589210 8.707693 37 H 6.521849 5.527153 7.615160 6.778801 7.731564 38 H 6.934416 5.295587 7.793304 6.371898 7.552307 39 H 8.799677 7.025549 9.687152 8.101346 9.380792 40 H 11.144411 10.244360 12.382223 11.575417 12.584797 41 H 11.211392 9.492118 12.146088 10.571804 11.859520 42 H 9.173930 8.553760 10.297322 9.747111 10.563063 43 H 2.916554 4.321340 4.252453 5.321105 5.296636 44 H 9.616364 8.197334 10.335447 9.023856 10.067088 45 H 1.084911 3.404011 2.129998 3.873921 3.387606 46 H 3.392540 1.084131 3.872091 2.147038 3.396797 47 H 2.146352 3.872741 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157800 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367450 3.256701 0.000000 34 H 9.997043 2.600979 1.779443 0.000000 35 H 8.255038 3.058773 4.260354 4.740987 0.000000 36 H 9.985890 2.497483 4.714734 4.522959 1.776257 37 H 9.039151 2.474508 4.855646 4.871222 1.774290 38 H 8.721129 4.031732 2.594613 3.460808 3.484213 39 H 10.529895 4.314585 4.524904 4.583846 3.535045 40 H 13.942523 4.492527 6.144225 4.648253 6.438471 41 H 13.004223 5.801143 6.596390 6.118811 5.549837 42 H 11.837977 4.892081 3.585273 2.543790 6.826996 43 H 6.630700 5.143452 4.655568 5.377450 5.921666 44 H 11.050380 6.955087 4.764697 5.186525 7.109855 45 H 4.579664 6.838775 5.894887 7.063884 6.708955 46 H 4.595677 5.569969 4.530209 6.041252 3.793523 47 H 2.674455 8.951065 7.700019 9.117596 8.197129 48 H 2.674572 8.045483 6.734148 8.373321 6.062967 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982296 4.816124 0.000000 39 H 3.159294 4.701277 2.408973 0.000000 40 H 4.934348 6.135780 6.047786 4.950144 0.000000 41 H 4.512623 6.280359 4.763768 2.499237 4.299102 42 H 6.393928 7.165510 4.506858 5.345083 4.649698 43 H 6.815459 5.597735 6.651940 8.332643 9.349338 44 H 7.243793 8.325519 3.662887 4.643120 7.105513 45 H 8.009797 6.750412 7.443822 9.299813 11.177951 46 H 5.506907 4.896123 4.412341 6.015900 9.493050 47 H 9.738064 8.537658 8.813707 10.741162 13.281936 48 H 7.827695 7.179597 6.477136 8.082414 11.921196 41 42 43 44 45 41 H 0.000000 42 H 6.218114 0.000000 43 H 10.473702 7.599181 0.000000 44 H 5.769809 4.166139 9.284417 0.000000 45 H 11.646933 9.189392 2.251011 10.062652 0.000000 46 H 8.477741 8.025173 4.793514 7.478009 4.296688 47 H 13.194825 11.094771 4.700244 11.246260 2.452400 48 H 10.519197 10.173869 6.343592 9.022629 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480054 4.305039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758365 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014732201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2827 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2624 2174. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003403 -0.000001882 2 9 0.000000645 -0.000002503 -0.000000091 3 9 0.000000455 0.000001527 0.000000508 4 8 -0.000000186 0.000001401 0.000000947 5 7 -0.000000018 -0.000001857 0.000002853 6 7 0.000000110 -0.000000453 -0.000001461 7 7 0.000000328 0.000000231 0.000003274 8 7 0.000000439 -0.000001997 0.000005928 9 7 -0.000000620 0.000002480 -0.000000790 10 6 0.000000281 0.000000542 -0.000000234 11 6 0.000000080 -0.000000743 -0.000001797 12 6 0.000000353 -0.000001213 0.000001563 13 6 -0.000000069 0.000000490 0.000000074 14 6 -0.000000052 0.000001049 -0.000003175 15 6 0.000000654 -0.000000964 -0.000001932 16 6 -0.000000270 -0.000000799 -0.000000453 17 6 -0.000000608 0.000001949 0.000000391 18 6 -0.000000262 -0.000001375 -0.000001865 19 6 0.000000595 -0.000000504 0.000000251 20 6 -0.000000121 0.000002408 0.000000881 21 6 -0.000000426 -0.000000162 0.000004156 22 6 0.000000820 -0.000002687 -0.000001902 23 6 -0.000001299 0.000001078 -0.000000419 24 6 0.000000513 -0.000000350 -0.000001352 25 6 -0.000000856 0.000000310 0.000006234 26 6 0.000000403 -0.000001341 -0.000001770 27 6 -0.000000247 0.000001375 -0.000001470 28 6 0.000000024 -0.000000601 -0.000001558 29 6 -0.000000228 0.000001879 -0.000000321 30 6 -0.000000125 0.000001212 -0.000001529 31 6 -0.000000192 0.000001828 -0.000000299 32 1 0.000000278 -0.000001371 -0.000001985 33 1 0.000000290 -0.000001573 0.000001512 34 1 0.000000237 -0.000002702 0.000001039 35 1 -0.000000287 0.000002217 -0.000002340 36 1 -0.000000203 0.000001716 -0.000002797 37 1 -0.000000025 0.000000783 -0.000004115 38 1 -0.000000614 0.000001606 0.000001897 39 1 -0.000000388 0.000003027 0.000001002 40 1 0.000000198 -0.000001525 -0.000000458 41 1 -0.000000783 0.000003639 0.000000931 42 1 0.000000412 -0.000003172 0.000003563 43 1 0.000000868 -0.000003826 -0.000002345 44 1 -0.000000379 0.000001128 0.000006394 45 1 0.000000358 -0.000002682 -0.000002147 46 1 -0.000000378 0.000001877 -0.000000668 47 1 0.000000382 -0.000001267 -0.000001819 48 1 -0.000000517 0.000003313 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001231 RMS 0.000000168 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 60 DE= 7.55D-11 DEPred=-2.00D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00047 0.00219 0.00327 0.00479 Eigenvalues --- 0.00550 0.00938 0.01050 0.01433 0.01505 Eigenvalues --- 0.01804 0.01849 0.01898 0.02073 0.02090 Eigenvalues --- 0.02136 0.02142 0.02168 0.02176 0.02182 Eigenvalues --- 0.02187 0.02206 0.02216 0.02220 0.02239 Eigenvalues --- 0.02251 0.02270 0.02278 0.02295 0.02460 Eigenvalues --- 0.02496 0.02536 0.02883 0.03890 0.04422 Eigenvalues --- 0.04895 0.04970 0.05282 0.05615 0.05628 Eigenvalues --- 0.05688 0.05926 0.06360 0.06740 0.07201 Eigenvalues --- 0.07513 0.08128 0.08594 0.09287 0.12194 Eigenvalues --- 0.13925 0.14611 0.15483 0.15878 0.15986 Eigenvalues --- 0.15994 0.15998 0.16003 0.16005 0.16016 Eigenvalues --- 0.16034 0.16078 0.16185 0.16848 0.16919 Eigenvalues --- 0.17347 0.18330 0.21309 0.21802 0.21955 Eigenvalues --- 0.22529 0.22748 0.23375 0.23794 0.24107 Eigenvalues --- 0.24312 0.24419 0.24592 0.24797 0.24941 Eigenvalues --- 0.25059 0.25206 0.25918 0.26383 0.26853 Eigenvalues --- 0.27543 0.28333 0.29207 0.29888 0.30090 Eigenvalues --- 0.32066 0.32993 0.33575 0.34367 0.34456 Eigenvalues --- 0.34501 0.34560 0.34781 0.35043 0.35389 Eigenvalues --- 0.35404 0.35415 0.35467 0.35521 0.35544 Eigenvalues --- 0.35579 0.35612 0.35806 0.35915 0.35980 Eigenvalues --- 0.36397 0.41226 0.41849 0.42432 0.42766 Eigenvalues --- 0.43077 0.43999 0.45252 0.45558 0.46203 Eigenvalues --- 0.46447 0.46898 0.47513 0.47629 0.47717 Eigenvalues --- 0.48495 0.48790 0.49085 0.49493 0.51951 Eigenvalues --- 0.53241 0.54171 0.56909 0.57804 0.61597 Eigenvalues --- 0.62142 0.66071 1.27166 Eigenvalue 1 is 6.37D-06 Eigenvector: D91 D92 D89 D90 D15 1 -0.48760 -0.48437 -0.45764 -0.45441 -0.12512 D14 D13 D19 D104 D86 1 -0.12502 -0.12108 0.07424 -0.06403 -0.06340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.25507814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15632 0.58959 0.25409 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.387087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702429 2.567290 2 9 0 -3.564849 -1.123703 1.733683 3 9 0 -6.998873 -1.094705 -1.439054 4 8 0 -0.862923 0.286146 -1.253080 5 7 0 -2.130317 2.033794 0.730961 6 7 0 1.549482 -1.022085 0.232238 7 7 0 -1.827225 2.736099 -0.380852 8 7 0 -3.508311 3.733237 0.739204 9 7 0 8.649980 0.932143 -1.676148 10 6 0 -1.553558 -0.210350 -0.135654 11 6 0 -0.885177 -1.562765 0.261369 12 6 0 -1.430486 0.801067 1.026835 13 6 0 -3.029088 -0.453235 -0.475036 14 6 0 -0.803295 -2.512705 -0.934684 15 6 0 0.478636 -1.383561 0.871168 16 6 0 -3.962357 -0.893985 0.463674 17 6 0 -3.506443 -0.242209 -1.770077 18 6 0 2.650073 -0.968152 1.057073 19 6 0 -5.297376 -1.116858 0.171811 20 6 0 -4.837857 -0.452359 -2.114277 21 6 0 -3.134203 2.638694 1.382351 22 6 0 2.402174 -1.305811 2.364537 23 6 0 -5.712302 -0.886638 -1.131003 24 6 0 3.945756 -0.567257 0.491169 25 6 0 -2.683462 3.743219 -0.332659 26 6 0 5.118657 -0.564191 1.260740 27 6 0 4.019846 -0.175430 -0.853264 28 6 0 6.328842 -0.179537 0.709322 29 6 0 5.225146 0.210863 -1.416392 30 6 0 6.388956 0.211470 -0.636087 31 6 0 7.635387 0.608699 -1.209563 32 1 0 -1.527615 -2.010147 1.026067 33 1 0 -0.372797 1.031072 1.179128 34 1 0 -1.846717 0.399842 1.950834 35 1 0 -0.147291 -2.099165 -1.702095 36 1 0 -1.794229 -2.673850 -1.366807 37 1 0 -0.404505 -3.479768 -0.617715 38 1 0 -1.062266 1.240228 -1.313457 39 1 0 -2.799462 0.089443 -2.522143 40 1 0 -5.985150 -1.457720 0.936412 41 1 0 -5.196043 -0.285498 -3.123819 42 1 0 -3.547701 2.257656 2.305844 43 1 0 3.084938 -1.341344 3.201432 44 1 0 -2.703792 4.507565 -1.097453 45 1 0 5.093469 -0.868750 2.301721 46 1 0 3.113847 -0.177914 -1.448661 47 1 0 7.229979 -0.181561 1.313101 48 1 0 5.271574 0.513262 -2.457207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433087 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599224 4.267181 6.292155 0.000000 5 N 5.062678 3.610142 6.180559 2.932061 0.000000 6 N 2.560014 5.331139 8.710503 3.120470 4.809162 7 N 5.919194 4.731667 6.522330 2.773613 1.349528 8 N 7.143251 4.958030 6.343331 4.780138 2.187931 9 N 9.346076 12.847393 15.781347 9.544193 11.100568 10 C 3.852401 2.893774 5.668544 1.404324 2.473834 11 C 2.830599 3.088871 6.363002 2.390088 3.834857 12 C 3.660232 2.959709 6.378203 2.405262 1.448075 13 C 5.010159 2.369601 4.135215 2.417500 2.906464 14 C 3.915958 4.083588 6.375758 2.817534 5.020560 15 C 1.747120 4.142611 7.831583 3.016642 4.301698 16 C 5.223985 1.350447 3.589023 3.734494 3.464060 17 C 6.250340 3.613416 3.610179 2.744931 3.650905 18 C 2.535391 6.253579 9.967387 4.387619 5.654215 19 C 6.531333 2.332626 2.343174 4.864475 4.502169 20 C 7.396603 4.108291 2.353407 4.133661 4.648345 21 C 5.944790 3.803225 6.069123 4.199844 1.340895 22 C 1.710662 6.003041 10.143547 5.126630 5.862167 23 C 7.490728 3.588062 1.339197 4.990672 4.982616 24 C 3.975978 7.632998 11.126044 5.185951 6.613745 25 C 7.060951 5.360368 6.576655 4.014087 2.087915 26 C 4.699282 8.714356 12.425975 6.543826 7.718666 27 C 4.971960 8.069642 11.072506 4.920806 6.724206 28 C 6.073622 9.991291 13.530744 7.469228 8.743951 29 C 6.289090 9.432288 12.293562 6.090724 7.876360 30 C 6.761402 10.318756 13.475340 7.278461 8.818599 31 C 8.185797 11.709364 14.734850 8.504540 10.058106 32 H 2.767666 2.331700 6.070380 3.302921 4.099243 33 H 3.265099 3.890987 7.434963 2.590516 2.072482 34 H 3.397825 2.306583 6.345843 3.353482 2.058718 35 H 4.380767 4.943258 6.929813 2.530504 5.189750 36 H 4.785034 3.892440 5.439414 3.105131 5.164833 37 H 3.825870 4.589978 7.060369 3.846550 5.932683 38 H 5.196694 4.597408 6.380516 0.976553 2.439288 39 H 6.458756 4.491057 4.495591 2.323660 3.848499 40 H 6.934619 2.570032 2.608112 5.837136 5.205057 41 H 8.352129 5.192178 2.596815 4.754195 5.443999 42 H 5.850244 3.429468 6.096980 4.874507 2.130574 43 H 2.445815 6.813319 11.103070 6.170656 6.685332 44 H 7.995415 6.361442 7.067520 4.607972 3.129140 45 H 4.430205 8.680676 12.659746 7.031997 7.941985 46 H 4.902786 7.458338 10.154196 4.008528 6.094560 47 H 6.772693 10.844023 14.521309 8.502887 9.636484 48 H 7.112999 9.915926 12.417168 6.255682 8.201489 6 7 8 9 10 6 N 0.000000 7 N 5.089398 0.000000 8 N 6.960702 2.252745 0.000000 9 N 7.607760 10.709989 12.708426 0.000000 10 C 3.228485 2.969272 4.487574 10.382225 0.000000 11 C 2.494143 4.447486 5.929317 10.044787 1.559932 12 C 3.582664 2.425558 3.605234 10.437390 1.545798 13 C 4.667668 3.409574 4.385269 11.822122 1.533415 14 C 3.019804 5.376347 7.009338 10.088665 2.549938 15 C 1.298310 4.884275 6.488050 8.866915 2.553415 16 C 5.518183 4.295291 4.657603 12.922253 2.574658 17 C 5.493619 3.690533 4.701134 12.213376 2.546785 18 C 1.376430 5.986259 7.754340 6.861523 4.434791 19 C 6.847781 5.214659 5.200588 14.217669 3.864255 20 C 6.828530 4.715393 5.237295 13.565786 3.841893 21 C 6.054830 2.196944 1.323488 12.293645 3.594416 22 C 2.313933 6.462354 7.935210 7.769855 4.806122 23 C 7.389877 5.364772 5.449633 14.487246 4.329346 24 C 2.452762 6.708195 8.609232 5.392141 5.546417 25 C 6.398832 1.322783 1.352540 11.753894 4.116576 26 C 3.742525 7.863333 9.652174 4.830587 6.825948 27 C 2.828045 6.548925 8.630573 4.831355 5.619521 28 C 4.876451 8.729882 10.586798 3.509128 7.927620 29 C 4.212914 7.562083 9.660590 3.509588 6.911479 30 C 5.069137 8.599100 10.594818 2.591009 7.969435 31 C 6.463473 9.734147 11.736373 1.162633 9.287671 32 H 3.327906 4.959439 6.082097 10.933548 2.142321 33 H 2.967695 2.730570 4.162533 9.464296 2.159624 34 H 4.063203 3.300793 3.916691 11.118408 2.193561 35 H 2.789405 5.286552 7.160538 9.304916 2.828241 36 H 4.057792 5.499159 6.958745 11.053524 2.764506 37 H 3.252797 6.381006 7.968833 10.127632 3.498829 38 H 3.785295 1.921600 4.051130 9.723897 1.932036 39 H 5.266443 3.540503 4.941263 11.511541 2.708778 40 H 7.579995 6.050755 5.754968 15.057355 4.726972 41 H 7.570190 5.291772 5.824227 13.974647 4.711950 42 H 6.406076 3.226031 2.152499 12.899483 4.003570 43 H 3.357925 7.320358 8.676686 7.741396 5.825027 44 H 7.101792 2.102375 2.149452 11.917494 4.950436 45 H 4.106837 8.251492 9.879796 5.631645 7.110362 46 H 2.446484 5.834884 7.996051 5.650907 4.848681 47 H 5.843184 9.665152 11.444033 3.491754 8.902261 48 H 4.841939 7.723031 9.882898 3.492727 7.245388 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901539 3.067059 0.000000 15 C 1.504644 2.905439 3.870645 2.485843 0.000000 16 C 3.155508 3.098503 1.395145 3.815145 4.486441 17 C 3.569549 3.636032 1.396256 3.627678 4.915253 18 C 3.672152 4.447697 5.904690 4.275335 2.218618 19 C 4.435579 4.400266 2.450294 4.834200 5.824306 20 C 4.743456 4.800816 2.441057 4.681256 6.168072 21 C 4.895607 2.530991 3.608456 6.110540 5.430695 22 C 3.911012 4.573584 6.187784 4.755680 2.436431 23 C 5.069220 5.083164 2.796028 5.175035 6.525591 24 C 4.937788 5.573439 7.042371 5.326473 3.582133 25 C 5.633841 3.474828 4.213069 6.560034 6.142633 26 C 6.167813 6.694021 8.331325 6.609547 4.727889 27 C 5.217888 5.847602 7.064538 5.360241 4.119881 28 C 7.359079 7.827489 9.436549 7.682045 5.975013 29 C 6.580022 7.114432 8.334240 6.632644 5.504951 30 C 7.540978 8.016022 9.442845 7.696673 6.304588 31 C 8.915094 9.339622 10.742358 9.001671 7.714767 32 H 1.094368 2.812891 2.632813 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148721 2.578804 34 H 2.762368 1.089956 2.830298 4.230588 3.123054 35 H 2.165039 4.183897 3.538293 1.090999 2.743275 36 H 2.170679 4.235195 2.692817 1.093000 3.440828 37 H 2.163039 4.699227 4.008578 1.093030 2.718601 38 H 3.219970 2.409443 2.727481 3.780879 3.745829 39 H 3.760614 3.869850 2.130228 3.643609 4.942694 40 H 5.145527 5.084806 3.426292 5.609422 6.464540 41 H 5.628008 5.708587 3.426351 5.389712 7.026211 42 H 5.085718 2.870560 3.918058 6.386637 5.614992 43 H 4.945180 5.450491 7.189330 5.796369 3.496387 44 H 6.480946 4.457807 5.010265 7.274791 6.979161 45 H 6.355225 6.853876 8.594123 6.924502 4.858826 46 H 4.564450 5.266635 6.225704 4.589055 3.712079 47 H 8.298772 8.720732 10.417279 8.661424 6.871736 48 H 7.043162 7.559034 8.588603 6.955472 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639416 6.813402 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148165 2.424648 0.000000 21 C 3.742944 4.286719 6.824441 4.499877 4.968244 22 C 6.655084 7.289584 1.372928 8.007923 8.556063 23 C 2.367564 2.385271 8.644284 1.386539 1.385670 24 C 7.914907 7.794495 1.469612 9.264963 9.162609 25 C 4.875795 4.315912 7.250859 5.541425 5.041672 26 C 9.121891 9.147780 2.509696 10.487371 10.513583 27 C 8.121959 7.582218 2.480741 9.420600 8.951299 28 C 10.318893 10.143184 3.778384 11.676320 11.521385 29 C 9.442751 8.750487 3.760200 10.724211 10.108953 30 C 10.468103 9.970490 4.270544 11.789297 11.343150 31 C 11.813782 11.188324 5.698899 13.120294 12.550943 32 H 2.736799 3.854839 4.305786 3.967218 4.821428 33 H 4.135536 4.487626 3.626229 5.466239 5.743156 34 H 2.891638 4.124572 4.784489 4.168016 5.118427 35 H 4.549477 3.838856 4.088696 5.567749 4.988314 36 H 3.349531 3.001197 5.341949 4.130812 3.841537 37 H 4.529237 4.629444 4.294598 5.490618 5.573107 38 H 4.015419 2.894844 4.927252 5.069323 4.214410 39 H 3.351799 1.084167 6.605052 3.866798 2.148245 40 H 2.152433 3.866075 8.649931 1.083436 3.410826 41 H 3.842179 2.165465 8.916692 3.400383 1.084119 42 H 3.674013 4.781647 7.097722 4.359221 5.342860 43 H 7.573626 8.328883 2.219607 8.915839 9.582157 44 H 5.761758 4.863849 7.955459 6.322330 5.494453 45 H 9.240510 9.535752 2.743941 10.609794 10.876840 46 H 7.364947 6.628399 2.668008 8.617205 7.984232 47 H 11.247109 11.170516 4.654011 12.613959 12.548025 48 H 9.786592 8.837221 4.627853 11.012345 10.161232 21 22 23 24 25 21 C 0.000000 22 C 6.868427 0.000000 23 C 5.038998 8.845295 0.000000 24 C 7.822924 2.537246 9.798548 0.000000 25 C 2.089115 7.657106 5.589884 7.950184 0.000000 26 C 8.853415 3.024508 11.096580 1.402835 9.053494 27 C 8.006103 3.774768 9.762053 1.402326 7.782106 28 C 9.896698 4.407601 12.201473 2.424256 9.884097 29 C 9.143634 4.956299 10.996078 2.425098 8.729152 30 C 10.032750 5.215393 12.161054 2.801134 9.740333 31 C 11.261571 6.620125 13.431419 4.229508 10.820019 32 H 4.931509 4.210800 4.840128 5.685581 6.023565 33 H 3.201736 3.816633 6.125735 4.655947 3.870454 34 H 2.644476 4.597116 5.108376 6.051334 4.134326 35 H 6.393962 4.864841 5.724135 4.889803 6.514673 36 H 6.129969 5.779642 4.312891 6.390402 6.560409 37 H 6.991931 4.636525 5.929630 5.351366 7.579343 38 H 3.676413 5.657941 5.116609 5.621739 3.139300 39 H 4.675018 7.272097 3.372335 7.416823 4.261147 40 H 5.010724 8.509396 2.162125 9.980684 6.289789 41 H 5.753924 9.428467 2.144576 9.834633 5.507649 42 H 1.081207 6.935615 5.136536 8.211277 3.148889 43 H 7.604438 1.080658 9.816730 2.947158 8.462684 44 H 3.134863 8.476533 6.176544 8.514342 1.081457 45 H 8.991217 2.727276 11.337927 2.164772 9.417583 46 H 7.415257 4.039692 8.860254 2.146300 7.087280 47 H 10.741271 5.067264 13.189899 3.407412 10.788361 48 H 9.482445 5.898449 11.151865 3.408554 8.844712 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805791 6.137785 8.073127 7.516533 8.388709 33 H 5.719055 4.988144 6.826292 6.224664 7.048976 34 H 7.065552 6.527669 8.289559 7.834869 8.634463 35 H 6.234159 4.667579 7.172182 5.854992 7.014123 36 H 7.690427 6.348961 8.747354 7.589180 8.707672 37 H 6.521848 5.527116 7.615150 6.778762 7.731538 38 H 6.934423 5.295633 7.793320 6.371949 7.552342 39 H 8.799662 7.025545 9.687138 8.101343 9.380785 40 H 11.144421 10.244372 12.382234 11.575431 12.584810 41 H 11.211381 9.492109 12.146076 10.571795 11.859510 42 H 9.173920 8.553808 10.297324 9.747166 10.563095 43 H 2.916550 4.321339 4.252448 5.321102 5.296633 44 H 9.616366 8.197401 10.335465 9.023937 10.067142 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147038 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367512 3.256692 0.000000 34 H 9.997101 2.600974 1.779444 0.000000 35 H 8.255009 3.058773 4.260361 4.740989 0.000000 36 H 9.985866 2.497486 4.714732 4.522951 1.776257 37 H 9.039121 2.474507 4.855649 4.871221 1.774290 38 H 8.721169 4.031732 2.594627 3.460811 3.484216 39 H 10.529889 4.314588 4.524905 4.583840 3.535038 40 H 13.942536 4.492531 6.144225 4.648249 6.438461 41 H 13.004213 5.801149 6.596393 6.118806 5.549827 42 H 11.838015 4.892107 3.585249 2.543787 6.827023 43 H 6.630696 5.143457 4.655535 5.377448 5.921669 44 H 11.050445 6.955092 4.764700 5.186523 7.109864 45 H 4.579664 6.838774 5.894879 7.063895 6.708950 46 H 4.595678 5.569966 4.530299 6.041321 3.793474 47 H 2.674453 8.951065 7.700041 9.117628 8.197117 48 H 2.674571 8.045481 6.734240 8.373396 6.062925 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816126 0.000000 39 H 3.159285 4.701269 2.408958 0.000000 40 H 4.934330 6.135764 6.047778 4.950143 0.000000 41 H 4.512610 6.280347 4.763755 2.499239 4.299101 42 H 6.393964 7.165537 4.506871 5.345134 4.649787 43 H 6.815472 5.597763 6.651920 8.332624 9.349351 44 H 7.243796 8.325525 3.662890 4.643135 7.105529 45 H 8.009798 6.750424 7.443814 9.299793 11.177958 46 H 5.506869 4.896071 4.412405 6.015901 9.493062 47 H 9.738057 8.537656 8.813717 10.741147 13.281947 48 H 7.827658 7.179547 6.477204 8.082417 11.921211 41 42 43 44 45 41 H 0.000000 42 H 6.218191 0.000000 43 H 10.473693 7.599130 0.000000 44 H 5.769830 4.166138 9.284371 0.000000 45 H 11.646918 9.189355 2.251004 10.062625 0.000000 46 H 8.477735 8.025243 4.793513 7.478100 4.296687 47 H 13.194813 11.094760 4.700240 11.246265 2.452402 48 H 10.519192 10.173946 6.343590 9.022741 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624458 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7998416857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3383 3168. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 757. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003244 -0.000002280 2 9 0.000000498 -0.000002372 -0.000000611 3 9 -0.000000258 0.000001446 0.000000298 4 8 -0.000000182 0.000001599 0.000000661 5 7 0.000000143 -0.000001117 0.000003140 6 7 0.000000142 -0.000000205 -0.000001427 7 7 -0.000000172 0.000000381 0.000004020 8 7 0.000000049 -0.000001181 0.000005422 9 7 -0.000000444 0.000002517 -0.000000606 10 6 -0.000000036 0.000000005 0.000000209 11 6 0.000000157 -0.000000338 -0.000001689 12 6 0.000000130 -0.000001343 0.000001415 13 6 -0.000000101 0.000000416 0.000000267 14 6 -0.000000092 0.000001107 -0.000002879 15 6 0.000000271 -0.000001159 -0.000001689 16 6 0.000000118 -0.000000845 0.000000009 17 6 -0.000000409 0.000002024 0.000000535 18 6 0.000000302 -0.000001256 -0.000001731 19 6 0.000000135 -0.000000476 -0.000000180 20 6 -0.000000547 0.000002365 0.000000651 21 6 0.000000187 -0.000001899 0.000004135 22 6 0.000000662 -0.000002850 -0.000002117 23 6 -0.000000154 0.000001135 0.000000250 24 6 0.000000129 -0.000000453 -0.000001494 25 6 -0.000000391 0.000000288 0.000005527 26 6 0.000000259 -0.000001365 -0.000001813 27 6 -0.000000200 0.000001248 -0.000000926 28 6 0.000000118 -0.000000622 -0.000001514 29 6 -0.000000361 0.000002011 -0.000000740 30 6 -0.000000142 0.000001096 -0.000001030 31 6 -0.000000217 0.000001919 -0.000000893 32 1 0.000000285 -0.000001402 -0.000002053 33 1 0.000000223 -0.000001561 0.000001469 34 1 0.000000392 -0.000002603 0.000001063 35 1 -0.000000275 0.000002133 -0.000002489 36 1 -0.000000203 0.000001614 -0.000002877 37 1 0.000000034 0.000000732 -0.000004190 38 1 -0.000000395 0.000001594 0.000001895 39 1 -0.000000537 0.000003023 0.000000844 40 1 0.000000287 -0.000001499 -0.000000402 41 1 -0.000000669 0.000003661 0.000000921 42 1 0.000000373 -0.000003118 0.000003812 43 1 0.000000778 -0.000003910 -0.000002275 44 1 -0.000000465 0.000001195 0.000006429 45 1 0.000000546 -0.000002692 -0.000002102 46 1 -0.000000319 0.000001966 -0.000000807 47 1 0.000000320 -0.000001324 -0.000001737 48 1 -0.000000560 0.000003357 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006429 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000043 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 DE= -1.11D-10 DEPred=-8.39D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00004 0.00013 0.00190 0.00264 0.00329 Eigenvalues --- 0.00552 0.00948 0.01134 0.01377 0.01512 Eigenvalues --- 0.01748 0.01816 0.01891 0.02061 0.02073 Eigenvalues --- 0.02132 0.02138 0.02150 0.02170 0.02180 Eigenvalues --- 0.02185 0.02194 0.02212 0.02219 0.02238 Eigenvalues --- 0.02245 0.02269 0.02276 0.02283 0.02324 Eigenvalues --- 0.02459 0.02516 0.02932 0.03574 0.04175 Eigenvalues --- 0.04805 0.04947 0.05239 0.05530 0.05616 Eigenvalues --- 0.05689 0.05891 0.06383 0.06737 0.06858 Eigenvalues --- 0.07415 0.07984 0.08439 0.09324 0.12338 Eigenvalues --- 0.13104 0.14802 0.14947 0.15618 0.15946 Eigenvalues --- 0.15987 0.15999 0.15999 0.16003 0.16010 Eigenvalues --- 0.16044 0.16074 0.16117 0.16813 0.16905 Eigenvalues --- 0.17795 0.18293 0.19836 0.21445 0.21813 Eigenvalues --- 0.22389 0.22537 0.22844 0.23488 0.23742 Eigenvalues --- 0.24124 0.24276 0.24713 0.24813 0.25008 Eigenvalues --- 0.25065 0.25209 0.25505 0.25993 0.26636 Eigenvalues --- 0.27110 0.28370 0.29093 0.29843 0.30198 Eigenvalues --- 0.31979 0.33030 0.33711 0.34453 0.34505 Eigenvalues --- 0.34548 0.34569 0.34818 0.35031 0.35320 Eigenvalues --- 0.35400 0.35403 0.35417 0.35473 0.35504 Eigenvalues --- 0.35553 0.35619 0.35833 0.35868 0.36004 Eigenvalues --- 0.36329 0.41148 0.41887 0.42498 0.42709 Eigenvalues --- 0.42949 0.43899 0.45250 0.45275 0.45632 Eigenvalues --- 0.46439 0.46831 0.47409 0.47621 0.47678 Eigenvalues --- 0.47954 0.48783 0.48988 0.49758 0.51704 Eigenvalues --- 0.53070 0.54213 0.56223 0.57332 0.61394 Eigenvalues --- 0.62206 0.65356 1.26382 Eigenvalue 1 is 3.64D-05 Eigenvector: D15 D14 D13 D91 D92 1 -0.36470 -0.36348 -0.34812 -0.33079 -0.32548 D89 D90 D19 D18 D8 1 -0.30724 -0.30193 0.21438 0.17066 -0.15553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.45595363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83111 0.16889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013077 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53393 R10 2.45345 -0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89774 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 -0.00000 2.06805 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 0.00000 1.94158 A16 1.96954 0.00000 0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 -0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 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0.00000 1.92691 A55 2.14393 0.00000 0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 0.00000 -0.00000 0.00000 0.00000 2.21232 A57 1.92221 -0.00000 0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 0.00000 -0.00000 0.00000 0.00000 2.10668 A59 2.25430 0.00000 0.00000 -0.00000 -0.00000 2.25429 A60 2.06898 -0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12933 0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 -0.00000 0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 0.00000 -0.00000 0.00000 0.00000 2.07277 A66 2.00205 0.00000 -0.00000 0.00000 0.00000 2.00205 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 0.00000 -0.00000 0.00000 0.00000 2.15818 A69 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10174 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 -0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 0.00000 0.00000 -0.00000 -0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A77 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 0.00000 -0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A80 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 -0.00000 -0.00000 0.00000 0.00000 2.09272 A82 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A83 2.09593 0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 0.00001 0.00001 3.14144 A85 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 0.00000 0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00410 D4 3.13643 -0.00000 -0.00000 -0.00003 -0.00003 3.13640 D5 -2.80974 -0.00000 0.00000 -0.00002 -0.00002 -2.80976 D6 -0.72973 0.00000 0.00000 -0.00003 -0.00002 -0.72975 D7 1.39174 -0.00000 0.00000 -0.00002 -0.00002 1.39172 D8 3.10489 -0.00000 -0.00000 0.00003 0.00003 3.10491 D9 0.00023 -0.00000 0.00000 -0.00001 -0.00000 0.00022 D10 -0.98547 0.00000 -0.00000 0.00004 0.00003 -0.98543 D11 1.10061 -0.00000 -0.00000 0.00004 0.00004 1.10065 D12 -3.12292 0.00000 -0.00000 0.00004 0.00004 -3.12288 D13 2.11048 -0.00000 -0.00001 0.00008 0.00007 2.11055 D14 -2.08663 -0.00000 -0.00001 0.00009 0.00007 -2.08656 D15 -0.02698 -0.00000 -0.00001 0.00009 0.00008 -0.02690 D16 -0.00542 0.00000 -0.00000 0.00001 0.00001 -0.00541 D17 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 -0.00003 -0.00003 -3.10518 D19 0.04385 0.00000 0.00001 -0.00005 -0.00004 0.04381 D20 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D21 -3.12282 0.00000 0.00000 0.00001 0.00001 -3.12282 D22 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D23 -3.13568 0.00000 0.00000 0.00001 0.00001 -3.13567 D24 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D25 -3.14139 0.00000 -0.00000 0.00001 0.00000 -3.14138 D26 0.00789 -0.00000 0.00000 -0.00001 -0.00001 0.00789 D27 -3.14147 0.00000 -0.00000 0.00001 0.00000 -3.14147 D28 -0.00821 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92267 -0.00000 0.00000 -0.00001 -0.00001 -0.92268 D31 1.24538 -0.00000 0.00000 -0.00001 -0.00001 1.24537 D32 -2.98937 -0.00000 0.00000 -0.00001 -0.00001 -2.98938 D33 -2.99323 -0.00000 0.00000 -0.00001 -0.00001 -2.99324 D34 -0.82518 -0.00000 0.00000 -0.00001 -0.00001 -0.82519 D35 1.22326 0.00000 0.00000 -0.00001 -0.00001 1.22325 D36 1.17387 0.00000 0.00000 -0.00001 -0.00000 1.17386 D37 -2.94127 0.00000 0.00000 -0.00001 -0.00001 -2.94128 D38 -0.89283 0.00000 0.00000 -0.00001 -0.00001 -0.89284 D39 1.16710 -0.00000 0.00000 0.00000 0.00000 1.16710 D40 -0.91741 0.00000 0.00000 -0.00000 -0.00000 -0.91741 D41 -3.01838 -0.00000 0.00000 -0.00000 0.00000 -3.01838 D42 -3.06479 0.00000 0.00000 0.00000 0.00000 -3.06478 D43 1.13389 0.00000 0.00000 -0.00000 0.00000 1.13390 D44 -0.96708 0.00000 0.00000 0.00000 0.00000 -0.96708 D45 -0.95853 -0.00000 0.00000 -0.00000 -0.00000 -0.95853 D46 -3.04303 -0.00000 0.00000 -0.00001 -0.00000 -3.04303 D47 1.13918 -0.00000 0.00000 -0.00001 -0.00000 1.13918 D48 -3.09458 0.00000 0.00000 0.00000 0.00000 -3.09458 D49 0.05133 0.00000 0.00000 0.00001 0.00001 0.05133 D50 1.12798 0.00000 0.00000 0.00000 0.00000 1.12799 D51 -2.00929 0.00000 -0.00000 0.00001 0.00001 -2.00929 D52 -0.98491 -0.00000 0.00000 0.00001 0.00001 -0.98490 D53 2.16100 -0.00000 -0.00000 0.00001 0.00001 2.16101 D54 1.12659 0.00000 -0.00000 0.00001 0.00001 1.12659 D55 -0.97590 0.00000 -0.00000 0.00001 0.00001 -0.97590 D56 -3.06481 0.00000 -0.00000 0.00001 0.00001 -3.06480 D57 -1.06910 -0.00000 -0.00000 0.00001 0.00001 -1.06909 D58 3.11159 -0.00000 -0.00000 0.00001 0.00001 3.11160 D59 1.02269 -0.00000 -0.00000 0.00001 0.00001 1.02270 D60 -3.11737 -0.00000 -0.00000 0.00001 0.00000 -3.11737 D61 1.06332 -0.00000 -0.00000 0.00001 0.00000 1.06332 D62 -1.02558 -0.00000 -0.00000 0.00001 0.00000 -1.02558 D63 1.92297 0.00000 0.00001 -0.00000 0.00000 1.92297 D64 -1.24650 0.00000 0.00001 -0.00001 -0.00000 -1.24650 D65 -2.18048 0.00000 0.00001 -0.00000 0.00000 -2.18048 D66 0.93323 0.00000 0.00001 -0.00001 -0.00000 0.93323 D67 -0.11506 0.00000 0.00001 -0.00000 0.00000 -0.11506 D68 2.99865 0.00000 0.00001 -0.00000 0.00000 2.99865 D69 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14105 D71 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D72 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D74 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 0.00000 -0.00000 0.00000 0.00000 0.00382 D76 -3.12942 0.00000 -0.00000 0.00000 0.00000 -3.12942 D77 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D78 0.00299 0.00000 -0.00000 0.00000 0.00000 0.00299 D79 0.00212 0.00000 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0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D101 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13855 D102 0.00773 0.00000 0.00000 0.00003 0.00003 0.00776 D103 0.00258 -0.00000 -0.00000 0.00001 0.00001 0.00260 D104 -3.13431 0.00000 0.00000 0.00003 0.00003 -3.13428 D105 3.13917 -0.00000 -0.00000 -0.00001 -0.00001 3.13915 D106 -0.00082 -0.00000 -0.00000 -0.00001 -0.00001 -0.00082 D107 -0.00199 -0.00000 0.00000 -0.00001 -0.00001 -0.00200 D108 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D109 -0.00141 0.00000 0.00000 -0.00001 -0.00001 -0.00142 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13556 0.00000 -0.00000 -0.00002 -0.00002 3.13554 D112 -0.00379 -0.00000 -0.00000 -0.00002 -0.00002 -0.00380 D113 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D114 -3.14045 0.00000 0.00000 0.00001 0.00001 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D120 -0.00185 -0.00000 -0.00000 -0.00001 -0.00001 -0.00186 D121 0.00097 -0.00000 -0.00000 0.00001 0.00001 0.00098 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000869 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-3.164203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702372 2.567329 2 9 0 -3.564858 -1.123659 1.733694 3 9 0 -6.998860 -1.094763 -1.439067 4 8 0 -0.862914 0.286119 -1.253086 5 7 0 -2.130327 2.033806 0.730915 6 7 0 1.549480 -1.022086 0.232258 7 7 0 -1.827259 2.736072 -0.380928 8 7 0 -3.508278 3.733285 0.739164 9 7 0 8.649959 0.932180 -1.676151 10 6 0 -1.553557 -0.210353 -0.135655 11 6 0 -0.885179 -1.562760 0.261404 12 6 0 -1.430495 0.801085 1.026815 13 6 0 -3.029085 -0.453249 -0.475040 14 6 0 -0.803296 -2.512731 -0.934626 15 6 0 0.478633 -1.383543 0.871199 16 6 0 -3.962359 -0.893977 0.463676 17 6 0 -3.506432 -0.242263 -1.770091 18 6 0 2.650073 -0.968142 1.057089 19 6 0 -5.297375 -1.116862 0.171810 20 6 0 -4.837843 -0.452428 -2.114294 21 6 0 -3.134170 2.638752 1.382329 22 6 0 2.402174 -1.305761 2.364564 23 6 0 -5.712294 -0.886681 -1.131014 24 6 0 3.945755 -0.567257 0.491177 25 6 0 -2.683469 3.743215 -0.332730 26 6 0 5.118704 -0.564434 1.260676 27 6 0 4.019794 -0.175193 -0.853190 28 6 0 6.328885 -0.179771 0.709257 29 6 0 5.225090 0.211109 -1.416319 30 6 0 6.388946 0.211485 -0.636084 31 6 0 7.635373 0.608724 -1.209560 32 1 0 -1.527620 -2.010119 1.026112 33 1 0 -0.372807 1.031094 1.179113 34 1 0 -1.846733 0.399876 1.950818 35 1 0 -0.147284 -2.099212 -1.702043 36 1 0 -1.794229 -2.673880 -1.366751 37 1 0 -0.404513 -3.479788 -0.617629 38 1 0 -1.062275 1.240196 -1.313494 39 1 0 -2.799446 0.089367 -2.522162 40 1 0 -5.985154 -1.457705 0.936415 41 1 0 -5.196022 -0.285599 -3.123844 42 1 0 -3.547643 2.257747 2.305846 43 1 0 3.084937 -1.341251 3.201461 44 1 0 -2.703809 4.507539 -1.097547 45 1 0 5.093556 -0.869210 2.301594 46 1 0 3.113757 -0.177499 -1.448531 47 1 0 7.230061 -0.181985 1.312977 48 1 0 5.271479 0.513699 -2.457081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433100 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599222 4.267181 6.292159 0.000000 5 N 5.062681 3.610128 6.180564 2.932065 0.000000 6 N 2.560015 5.331143 8.710496 3.120463 4.809169 7 N 5.919203 4.731638 6.522301 2.773606 1.349527 8 N 7.143244 4.958043 6.343414 4.780163 2.187932 9 N 9.346073 12.847384 15.781326 9.544167 11.100546 10 C 3.852405 2.893773 5.668544 1.404324 2.473834 11 C 2.830601 3.088872 6.362996 2.390089 3.834855 12 C 3.660235 2.959700 6.378205 2.405262 1.448075 13 C 5.010165 2.369601 4.135215 2.417503 2.906464 14 C 3.915957 4.083586 6.375744 2.817540 5.020560 15 C 1.747121 4.142615 7.831579 3.016638 4.301700 16 C 5.223994 1.350447 3.589023 3.734496 3.464054 17 C 6.250343 3.613416 3.610178 2.744936 3.650915 18 C 2.535390 6.253586 9.967384 4.387614 5.654228 19 C 6.531340 2.332626 2.343174 4.864477 4.502166 20 C 7.396607 4.108291 2.353407 4.133666 4.648356 21 C 5.944781 3.803246 6.069203 4.199868 1.340896 22 C 1.710662 6.003052 10.143549 5.126624 5.862174 23 C 7.490734 3.588062 1.339197 4.990676 4.982621 24 C 3.975977 7.633003 11.126037 5.185942 6.613756 25 C 7.060953 5.360356 6.576672 4.014098 2.087914 26 C 4.699281 8.714397 12.425989 6.543866 7.718804 27 C 4.971957 8.069604 11.072470 4.920727 6.724065 28 C 6.073621 9.991324 13.530754 7.469258 8.744064 29 C 6.289086 9.432252 12.293526 6.090653 7.876229 30 C 6.761398 10.318753 13.475326 7.278443 8.818591 31 C 8.185793 11.709358 14.734833 8.504518 10.058091 32 H 2.767670 2.331700 6.070375 3.302921 4.099235 33 H 3.265095 3.890978 7.434965 2.590518 2.072484 34 H 3.397833 2.306568 6.345839 3.353482 2.058717 35 H 4.380762 4.943259 6.929803 2.530513 5.189757 36 H 4.785036 3.892438 5.439396 3.105135 5.164830 37 H 3.825869 4.589972 7.060348 3.846556 5.932682 38 H 5.196703 4.597400 6.380506 0.976553 2.439294 39 H 6.458756 4.491057 4.495591 2.323666 3.848515 40 H 6.934629 2.570033 2.608111 5.837138 5.205052 41 H 8.352131 5.192178 2.596814 4.754201 5.444014 42 H 5.850226 3.429513 6.097098 4.874535 2.130574 43 H 2.445817 6.813330 11.103073 6.170644 6.685326 44 H 7.995418 6.361424 7.067523 4.607979 3.129139 45 H 4.430204 8.680748 12.659777 7.032074 7.942230 46 H 4.902779 7.458262 10.154137 4.008373 6.094282 47 H 6.772694 10.844078 14.521333 8.502943 9.636669 48 H 7.112996 9.915866 12.417115 6.255571 8.201267 6 7 8 9 10 6 N 0.000000 7 N 5.089412 0.000000 8 N 6.960705 2.252746 0.000000 9 N 7.607758 10.709983 12.708370 0.000000 10 C 3.228484 2.969258 4.487596 10.382209 0.000000 11 C 2.494142 4.447478 5.929333 10.044785 1.559932 12 C 3.582670 2.425559 3.605235 10.437374 1.545797 13 C 4.667666 3.409548 4.385315 11.822105 1.533416 14 C 3.019801 5.376338 7.009365 10.088672 2.549939 15 C 1.298310 4.884280 6.488052 8.866912 2.553415 16 C 5.518182 4.295261 4.657642 12.922240 2.574658 17 C 5.493612 3.690512 4.701207 12.213353 2.546786 18 C 1.376430 5.986284 7.754339 6.861521 4.434793 19 C 6.847778 5.214627 5.200643 14.217654 3.864255 20 C 6.828522 4.715369 5.237381 13.565763 3.841894 21 C 6.054830 2.196944 1.323488 12.293592 3.594442 22 C 2.313933 6.462372 7.935197 7.769850 4.806124 23 C 7.389872 5.364743 5.449710 14.487227 4.329348 24 C 2.452762 6.708222 8.609225 5.392139 5.546416 25 C 6.398840 1.322783 1.352540 11.753863 4.116581 26 C 3.742518 7.863498 9.652314 4.830587 6.825993 27 C 2.828052 6.548780 8.630391 4.831353 5.619460 28 C 4.876447 8.730024 10.586910 3.509129 7.927654 29 C 4.212919 7.561950 9.660411 3.509585 6.911424 30 C 5.069136 8.599108 10.594782 2.591008 7.969424 31 C 6.463472 9.734148 11.736326 1.162634 9.287658 32 H 3.327906 4.959423 6.082108 10.933548 2.142320 33 H 2.967704 2.730588 4.162519 9.464282 2.159624 34 H 4.063211 3.300793 3.916689 11.118399 2.193559 35 H 2.789397 5.286552 7.160572 9.304918 2.828244 36 H 4.057788 5.499138 6.958778 11.053527 2.764504 37 H 3.252799 6.380999 7.968855 10.127655 3.498829 38 H 3.785305 1.921594 4.051151 9.723882 1.932034 39 H 5.266433 3.540491 4.941338 11.511514 2.708780 40 H 7.579994 6.050723 5.755015 15.057343 4.726973 41 H 7.570181 5.291753 5.824323 13.974620 4.711951 42 H 6.406070 3.226031 2.152499 12.899416 4.003602 43 H 3.357925 7.320365 8.676653 7.741386 5.825024 44 H 7.101802 2.102374 2.149452 11.917468 4.950436 45 H 4.106823 8.251767 9.880065 5.631648 7.110442 46 H 2.446496 5.834579 7.995723 5.650906 4.848561 47 H 5.843177 9.665372 11.444235 3.491755 8.902319 48 H 4.841948 7.722787 9.882603 3.492722 7.245301 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523825 2.526740 0.000000 14 C 1.529587 3.901539 3.067054 0.000000 15 C 1.504644 2.905441 3.870645 2.485842 0.000000 16 C 3.155507 3.098499 1.395145 3.815140 4.486442 17 C 3.569544 3.636038 1.396256 3.627667 4.915249 18 C 3.672151 4.447709 5.904690 4.275329 2.218617 19 C 4.435575 4.400263 2.450294 4.834190 5.824306 20 C 4.743451 4.800821 2.441057 4.681243 6.168068 21 C 4.895624 2.530991 3.608508 6.110566 5.430696 22 C 3.911013 4.573590 6.187787 4.755678 2.436432 23 C 5.069216 5.083167 2.796028 5.175023 6.525589 24 C 4.937787 5.573449 7.042369 5.326468 3.582132 25 C 5.633845 3.474829 4.213077 6.560044 6.142636 26 C 6.167804 6.694127 8.331358 6.609485 4.727883 27 C 5.217894 5.847494 7.064489 5.360309 4.119884 28 C 7.359073 7.827573 9.436575 7.681996 5.975009 29 C 6.580026 7.114337 8.334193 6.632704 5.504953 30 C 7.540976 8.016016 9.442834 7.696676 6.304586 31 C 8.915092 9.339611 10.742344 9.001677 7.714765 32 H 1.094367 2.812882 2.632812 2.149827 2.107522 33 H 2.798712 1.093070 3.463424 4.148723 2.578804 34 H 2.762362 1.089956 2.830294 4.230582 3.123057 35 H 2.165039 4.183900 3.538291 1.090999 2.743270 36 H 2.170679 4.235191 2.692808 1.093000 3.440827 37 H 2.163038 4.699224 4.008571 1.093030 2.718603 38 H 3.219973 2.409450 2.727472 3.780882 3.745836 39 H 3.760609 3.869859 2.130228 3.643597 4.942688 40 H 5.145524 5.084803 3.426293 5.609414 6.464542 41 H 5.628002 5.708594 3.426352 5.389697 7.026205 42 H 5.085738 2.870557 3.918129 6.386670 5.614990 43 H 4.945182 5.450488 7.189331 5.796373 3.496388 44 H 6.480948 4.457807 5.010263 7.274797 6.979165 45 H 6.355207 6.854064 8.594185 6.924387 4.858814 46 H 4.564462 5.266422 6.225611 4.589195 3.712084 47 H 8.298763 8.720869 10.417325 8.661346 6.871731 48 H 7.043172 7.558875 8.588530 6.955576 6.135825 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384605 2.782693 7.997985 0.000000 20 C 2.758145 1.391150 8.148160 2.424648 0.000000 21 C 3.742992 4.286790 6.824436 4.499939 4.968326 22 C 6.655091 7.289584 1.372928 8.007928 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914908 7.794488 1.469611 9.264962 9.162601 25 C 4.875794 4.315937 7.250872 5.541428 5.041698 26 C 9.121924 9.147803 2.509694 10.487397 10.513600 27 C 8.121918 7.582169 2.480740 9.420563 8.951255 28 C 10.318920 10.143201 3.778383 11.676340 11.521397 29 C 9.442712 8.750438 3.760199 10.724175 10.108910 30 C 10.468096 9.970475 4.270542 11.789287 11.343133 31 C 11.813772 11.188306 5.698897 13.120282 12.550924 32 H 2.736798 3.854836 4.305786 3.967215 4.821424 33 H 4.135532 4.487632 3.626243 5.466237 5.743162 34 H 2.891629 4.124573 4.784504 4.168009 5.118427 35 H 4.549475 3.838849 4.088684 5.567744 4.988305 36 H 3.349523 3.001180 5.341943 4.130800 3.841518 37 H 4.529228 4.629431 4.294595 5.490604 5.573089 38 H 4.015409 2.894836 4.927265 5.069312 4.214401 39 H 3.351799 1.084167 6.605045 3.866797 2.148245 40 H 2.152434 3.866075 8.649935 1.083436 3.410826 41 H 3.842180 2.165465 8.916685 3.400383 1.084119 42 H 3.674091 4.781737 7.097706 4.359319 5.342968 43 H 7.573633 8.328881 2.219606 8.915846 9.582156 44 H 5.761747 4.863860 7.955475 6.322321 5.494465 45 H 9.240571 9.535799 2.743937 10.609843 10.876877 46 H 7.364869 6.628311 2.668006 8.617137 7.984157 47 H 11.247156 11.170552 4.654011 12.613997 12.548053 48 H 9.786529 8.837147 4.627853 11.012288 10.161166 21 22 23 24 25 21 C 0.000000 22 C 6.868412 0.000000 23 C 5.039076 8.845298 0.000000 24 C 7.822914 2.537244 9.798543 0.000000 25 C 2.089114 7.657109 5.589900 7.950195 0.000000 26 C 8.853538 3.024511 11.096600 1.402835 9.053655 27 C 8.005938 3.774761 9.762015 1.402326 7.781936 28 C 9.896793 4.407602 12.201488 2.424255 9.884234 29 C 9.143473 4.956292 10.996040 2.425097 8.728988 30 C 10.032714 5.215388 12.161041 2.801131 9.740321 31 C 11.261525 6.620120 13.431403 4.229506 10.819997 32 H 4.931521 4.210803 4.840124 5.685582 6.023562 33 H 3.201716 3.816636 6.125738 4.655959 3.870456 34 H 2.644474 4.597129 5.108373 6.051348 4.134324 35 H 6.393992 4.864833 5.724128 4.889792 6.514692 36 H 6.130003 5.779642 4.312874 6.390396 6.560416 37 H 6.991951 4.636525 5.929612 5.351366 7.579352 38 H 3.676434 5.657951 5.116599 5.621751 3.139311 39 H 4.675087 7.272093 3.372335 7.416812 4.261181 40 H 5.010779 8.509405 2.162125 9.980685 6.289787 41 H 5.754012 9.428464 2.144576 9.834622 5.507684 42 H 1.081207 6.935587 5.136648 8.211253 3.148888 43 H 7.604404 1.080658 9.816733 2.947153 8.462671 44 H 3.134862 8.476540 6.176545 8.514358 1.081457 45 H 8.991458 2.727284 11.337967 2.164771 9.417868 46 H 7.414960 4.039681 8.860188 2.146299 7.086949 47 H 10.741446 5.067267 13.189929 3.407412 10.788587 48 H 9.482187 5.898441 11.151806 3.408554 8.844424 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789102 1.385309 2.426773 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716710 2.451631 2.451593 1.428375 32 H 6.805780 6.137795 8.073119 7.516543 8.388709 33 H 5.719183 4.988019 6.826393 6.224556 7.048972 34 H 7.065656 6.527580 8.289644 7.834789 8.634463 35 H 6.234090 4.667648 7.172126 5.855051 7.014121 36 H 7.690368 6.349018 8.747306 7.589232 8.707672 37 H 6.521751 5.527235 7.615076 6.778868 7.731553 38 H 6.934517 5.295529 7.793399 6.371855 7.552339 39 H 8.799683 7.025489 9.687153 8.101289 9.380765 40 H 11.144448 10.244340 12.382256 11.575399 12.584804 41 H 11.211393 9.492066 12.146083 10.571751 11.859491 42 H 9.174021 8.553643 10.297398 9.747004 10.563046 43 H 2.916556 4.321325 4.252448 5.321088 5.296622 44 H 9.616540 8.197227 10.335617 9.023766 10.067136 45 H 1.084911 3.404010 2.130001 3.873922 3.387608 46 H 3.392541 1.084131 3.872093 2.147040 3.396799 47 H 2.146353 3.872743 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409502 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367502 3.256682 0.000000 34 H 9.997096 2.600960 1.779444 0.000000 35 H 8.255011 3.058773 4.260368 4.740987 0.000000 36 H 9.985869 2.497488 4.714731 4.522940 1.776257 37 H 9.039141 2.474506 4.855650 4.871212 1.774291 38 H 8.721160 4.031730 2.594644 3.460815 3.484226 39 H 10.529867 4.314583 4.524915 4.583844 3.535031 40 H 13.942528 4.492529 6.144221 4.648241 6.438456 41 H 13.004191 5.801144 6.596402 6.118808 5.549817 42 H 11.837956 4.892126 3.585218 2.543782 6.827057 43 H 6.630684 5.143464 4.655525 5.377453 5.921665 44 H 11.050429 6.955085 4.764706 5.186521 7.109880 45 H 4.579664 6.838750 5.895103 7.064080 6.708831 46 H 4.595678 5.569986 4.530049 6.041142 3.793632 47 H 2.674451 8.951053 7.700200 9.117763 8.197032 48 H 2.674571 8.045498 6.734061 8.373260 6.063034 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982284 4.816132 0.000000 39 H 3.159268 4.701257 2.408952 0.000000 40 H 4.934319 6.135749 6.047768 4.950143 0.000000 41 H 4.512589 6.280327 4.763747 2.499239 4.299101 42 H 6.394011 7.165562 4.506893 5.345216 4.649880 43 H 6.815477 5.597773 6.651921 8.332617 9.349361 44 H 7.243796 8.325531 3.662895 4.643158 7.105516 45 H 8.009691 6.750240 7.443971 9.299837 11.178007 46 H 5.506989 4.896298 4.412180 6.015802 9.493002 47 H 9.737981 8.537533 8.813840 10.741180 13.281986 48 H 7.827752 7.179722 6.477039 8.082335 11.921159 41 42 43 44 45 41 H 0.000000 42 H 6.218304 0.000000 43 H 10.473690 7.599081 0.000000 44 H 5.769851 4.166137 9.284363 0.000000 45 H 11.646948 9.189570 2.251029 10.062926 0.000000 46 H 8.477664 8.024963 4.793494 7.477757 4.296686 47 H 13.194834 11.094908 4.700247 11.246512 2.452406 48 H 10.519127 10.173697 6.343572 9.022434 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480059 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7994945737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000007 -0.000002 Rot= 1.000000 0.000004 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1655. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002766 -0.000002574 2 9 0.000000273 -0.000002452 -0.000000533 3 9 -0.000000712 0.000001411 0.000000183 4 8 -0.000000541 0.000001684 0.000000543 5 7 0.000000399 -0.000000405 0.000004099 6 7 0.000000189 -0.000000398 -0.000001327 7 7 -0.000000472 0.000000732 0.000004439 8 7 0.000000440 -0.000000996 0.000005381 9 7 -0.000000759 0.000002326 -0.000000206 10 6 -0.000000213 -0.000000530 0.000000809 11 6 0.000000256 -0.000000112 -0.000002064 12 6 -0.000000098 -0.000001547 0.000001073 13 6 -0.000000011 0.000000529 -0.000000276 14 6 -0.000000159 0.000001220 -0.000002726 15 6 0.000000203 -0.000001363 -0.000001440 16 6 0.000000516 -0.000000797 0.000000072 17 6 -0.000000032 0.000002081 0.000000919 18 6 0.000000254 -0.000000778 -0.000001719 19 6 -0.000000490 -0.000000492 -0.000000555 20 6 -0.000000714 0.000002309 0.000000561 21 6 0.000000121 -0.000003119 0.000003725 22 6 0.000000863 -0.000003279 -0.000002082 23 6 0.000000525 0.000001126 0.000000691 24 6 0.000000139 -0.000000444 -0.000001638 25 6 -0.000000384 0.000000418 0.000004690 26 6 0.000000224 -0.000001356 -0.000002052 27 6 -0.000000324 0.000001147 -0.000000407 28 6 -0.000000165 -0.000000576 -0.000001796 29 6 -0.000000218 0.000002022 -0.000000716 30 6 -0.000000211 0.000000909 -0.000000474 31 6 0.000000400 0.000002283 -0.000001816 32 1 0.000000359 -0.000001613 -0.000001984 33 1 0.000000226 -0.000001493 0.000001365 34 1 0.000000565 -0.000002442 0.000001124 35 1 -0.000000299 0.000002108 -0.000002494 36 1 -0.000000228 0.000001540 -0.000002928 37 1 0.000000122 0.000000643 -0.000004282 38 1 -0.000000293 0.000001457 0.000001888 39 1 -0.000000561 0.000003078 0.000000825 40 1 0.000000392 -0.000001493 -0.000000346 41 1 -0.000000614 0.000003679 0.000000963 42 1 0.000000393 -0.000002976 0.000003979 43 1 0.000000795 -0.000003996 -0.000002274 44 1 -0.000000537 0.000001391 0.000006411 45 1 0.000000458 -0.000002699 -0.000001949 46 1 -0.000000329 0.000001997 -0.000000958 47 1 0.000000328 -0.000001304 -0.000001703 48 1 -0.000000547 0.000003335 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000153 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 41 62 DE= 1.21D-10 DEPred=-3.16D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 4.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00005 0.00046 0.00281 0.00324 0.00412 Eigenvalues --- 0.00541 0.00895 0.01083 0.01398 0.01500 Eigenvalues --- 0.01692 0.01800 0.01879 0.02017 0.02072 Eigenvalues --- 0.02117 0.02131 0.02139 0.02171 0.02178 Eigenvalues --- 0.02184 0.02189 0.02209 0.02218 0.02233 Eigenvalues --- 0.02243 0.02260 0.02268 0.02277 0.02304 Eigenvalues --- 0.02472 0.02516 0.02902 0.03523 0.04378 Eigenvalues --- 0.04823 0.04945 0.05060 0.05530 0.05574 Eigenvalues --- 0.05673 0.05907 0.06370 0.06738 0.06931 Eigenvalues --- 0.07340 0.08124 0.08193 0.09309 0.10907 Eigenvalues --- 0.12377 0.13289 0.14731 0.15574 0.15911 Eigenvalues --- 0.15987 0.15993 0.15999 0.16004 0.16011 Eigenvalues --- 0.16014 0.16058 0.16112 0.16649 0.16912 Eigenvalues --- 0.17571 0.18354 0.18755 0.21012 0.21595 Eigenvalues --- 0.22331 0.22516 0.22660 0.23588 0.23861 Eigenvalues --- 0.24006 0.24170 0.24509 0.24798 0.24967 Eigenvalues --- 0.24995 0.25074 0.25399 0.25871 0.26640 Eigenvalues --- 0.26847 0.28316 0.28814 0.29639 0.29752 Eigenvalues --- 0.31781 0.32420 0.33397 0.34443 0.34473 Eigenvalues --- 0.34539 0.34563 0.34772 0.35009 0.35286 Eigenvalues --- 0.35376 0.35403 0.35413 0.35440 0.35499 Eigenvalues --- 0.35558 0.35611 0.35817 0.35868 0.35979 Eigenvalues --- 0.36186 0.41059 0.41826 0.42181 0.42585 Eigenvalues --- 0.42844 0.43222 0.44380 0.45413 0.45619 Eigenvalues --- 0.46044 0.46814 0.47247 0.47537 0.47647 Eigenvalues --- 0.47977 0.48528 0.48901 0.49616 0.51774 Eigenvalues --- 0.53092 0.54050 0.56503 0.56957 0.61109 Eigenvalues --- 0.62144 0.65404 1.26084 Eigenvalue 1 is 4.63D-05 Eigenvector: D92 D91 D90 D89 D102 1 0.50178 0.50021 0.46496 0.46339 0.06577 D104 D86 D7 D5 D6 1 0.06421 0.06225 -0.05866 -0.05850 -0.05732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.65229179D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13344 0.23953 0.21183 0.41520 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011466 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 0.00000 -0.00000 0.00000 -0.00000 2.73647 R9 2.53393 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61614 0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 0.00000 -0.00000 0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 -0.00000 0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96954 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 -0.00000 1.87297 A21 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 -0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02986 0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 -0.00000 1.89124 A36 1.98255 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-6.934593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702418 2.567296 2 9 0 -3.564851 -1.123698 1.733685 3 9 0 -6.998869 -1.094711 -1.439058 4 8 0 -0.862921 0.286144 -1.253078 5 7 0 -2.130318 2.033796 0.730958 6 7 0 1.549482 -1.022086 0.232241 7 7 0 -1.827226 2.736098 -0.380857 8 7 0 -3.508315 3.733237 0.739194 9 7 0 8.649979 0.932142 -1.676150 10 6 0 -1.553557 -0.210350 -0.135652 11 6 0 -0.885177 -1.562764 0.261375 12 6 0 -1.430487 0.801069 1.026835 13 6 0 -3.029086 -0.453236 -0.475035 14 6 0 -0.803295 -2.512708 -0.934676 15 6 0 0.478636 -1.383559 0.871173 16 6 0 -3.962357 -0.893984 0.463674 17 6 0 -3.506440 -0.242214 -1.770077 18 6 0 2.650073 -0.968150 1.057075 19 6 0 -5.297376 -1.116858 0.171810 20 6 0 -4.837853 -0.452366 -2.114279 21 6 0 -3.134206 2.638695 1.382344 22 6 0 2.402175 -1.305802 2.364541 23 6 0 -5.712300 -0.886642 -1.131006 24 6 0 3.945756 -0.567256 0.491169 25 6 0 -2.683465 3.743217 -0.332668 26 6 0 5.118663 -0.564221 1.260731 27 6 0 4.019840 -0.175400 -0.853255 28 6 0 6.328848 -0.179568 0.709312 29 6 0 5.225139 0.210893 -1.416384 30 6 0 6.388955 0.211470 -0.636089 31 6 0 7.635386 0.608699 -1.209565 32 1 0 -1.527615 -2.010144 1.026074 33 1 0 -0.372798 1.031075 1.179127 34 1 0 -1.846717 0.399847 1.950835 35 1 0 -0.147291 -2.099168 -1.702088 36 1 0 -1.794229 -2.673854 -1.366799 37 1 0 -0.404504 -3.479770 -0.617705 38 1 0 -1.062266 1.240225 -1.313459 39 1 0 -2.799457 0.089436 -2.522143 40 1 0 -5.985151 -1.457718 0.936410 41 1 0 -5.196037 -0.285508 -3.123823 42 1 0 -3.547704 2.257659 2.305838 43 1 0 3.084939 -1.341329 3.201436 44 1 0 -2.703795 4.507561 -1.097464 45 1 0 5.093479 -0.868808 2.301704 46 1 0 3.113835 -0.177861 -1.448645 47 1 0 7.229990 -0.181616 1.313083 48 1 0 5.271563 0.513316 -2.457192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433090 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599222 4.267181 6.292154 0.000000 5 N 5.062676 3.610141 6.180560 2.932061 0.000000 6 N 2.560014 5.331141 8.710501 3.120469 4.809164 7 N 5.919192 4.731666 6.522329 2.773613 1.349528 8 N 7.143250 4.958026 6.343329 4.780137 2.187931 9 N 9.346076 12.847394 15.781343 9.544191 11.100568 10 C 3.852400 2.893774 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363001 2.390088 3.834857 12 C 3.660230 2.959709 6.378204 2.405261 1.448075 13 C 5.010159 2.369601 4.135215 2.417500 2.906464 14 C 3.915959 4.083588 6.375755 2.817535 5.020560 15 C 1.747120 4.142613 7.831582 3.016641 4.301699 16 C 5.223987 1.350447 3.589023 3.734494 3.464059 17 C 6.250340 3.613416 3.610179 2.744930 3.650905 18 C 2.535391 6.253582 9.967386 4.387617 5.654217 19 C 6.531335 2.332626 2.343174 4.864474 4.502169 20 C 7.396603 4.108291 2.353407 4.133660 4.648346 21 C 5.944789 3.803222 6.069122 4.199844 1.340895 22 C 1.710662 6.003045 10.143548 5.126628 5.862167 23 C 7.490729 3.588062 1.339197 4.990671 4.982616 24 C 3.975978 7.633000 11.126042 5.185949 6.613746 25 C 7.060950 5.360365 6.576652 4.014086 2.087915 26 C 4.699281 8.714363 12.425976 6.543830 7.718684 27 C 4.971960 8.069639 11.072499 4.920796 6.724189 28 C 6.073621 9.991297 13.530744 7.469231 8.743965 29 C 6.289089 9.432285 12.293555 6.090715 7.876344 30 C 6.761401 10.318758 13.475337 7.278459 8.818599 31 C 8.185797 11.709365 14.734846 8.504538 10.058106 32 H 2.767667 2.331701 6.070380 3.302921 4.099243 33 H 3.265096 3.890988 7.434963 2.590515 2.072482 34 H 3.397824 2.306584 6.345845 3.353482 2.058718 35 H 4.380768 4.943258 6.929809 2.530504 5.189750 36 H 4.785035 3.892439 5.439411 3.105133 5.164833 37 H 3.825872 4.589978 7.060367 3.846550 5.932683 38 H 5.196693 4.597407 6.380514 0.976553 2.439288 39 H 6.458754 4.491057 4.495591 2.323659 3.848500 40 H 6.934622 2.570032 2.608112 5.837135 5.205057 41 H 8.352129 5.192178 2.596815 4.754194 5.444000 42 H 5.850243 3.429465 6.096980 4.874507 2.130574 43 H 2.445815 6.813323 11.103071 6.170653 6.685329 44 H 7.995414 6.361439 7.067517 4.607971 3.129140 45 H 4.430204 8.680686 12.659748 7.032005 7.942014 46 H 4.902785 7.458330 10.154186 4.008508 6.094525 47 H 6.772693 10.844032 14.521311 8.502894 9.636508 48 H 7.112999 9.915921 12.417159 6.255669 8.201463 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960705 2.252745 0.000000 9 N 7.607761 10.709989 12.708428 0.000000 10 C 3.228485 2.969272 4.487573 10.382224 0.000000 11 C 2.494142 4.447486 5.929316 10.044788 1.559932 12 C 3.582665 2.425558 3.605234 10.437390 1.545798 13 C 4.667668 3.409573 4.385267 11.822120 1.533415 14 C 3.019803 5.376348 7.009336 10.088665 2.549938 15 C 1.298310 4.884276 6.488050 8.866915 2.553414 16 C 5.518183 4.295290 4.657600 12.922253 2.574658 17 C 5.493617 3.690533 4.701133 12.213372 2.546784 18 C 1.376430 5.986260 7.754342 6.861523 4.434790 19 C 6.847781 5.214658 5.200585 14.217668 3.864255 20 C 6.828527 4.715393 5.237294 13.565782 3.841892 21 C 6.054832 2.196944 1.323488 12.293646 3.594415 22 C 2.313933 6.462353 7.935210 7.769854 4.806121 23 C 7.389876 5.364771 5.449631 14.487243 4.329346 24 C 2.452762 6.708196 8.609235 5.392141 5.546416 25 C 6.398834 1.322783 1.352540 11.753895 4.116576 26 C 3.742524 7.863351 9.652197 4.830587 6.825953 27 C 2.828046 6.548905 8.630553 4.831356 5.619513 28 C 4.876451 8.729898 10.586818 3.509128 7.927624 29 C 4.212915 7.562065 9.660572 3.509588 6.911472 30 C 5.069138 8.599100 10.594819 2.591009 7.969434 31 C 6.463473 9.734146 11.736374 1.162633 9.287670 32 H 3.327906 4.959439 6.082096 10.933549 2.142321 33 H 2.967697 2.730570 4.162534 9.464296 2.159623 34 H 4.063204 3.300793 3.916691 11.118408 2.193561 35 H 2.789404 5.286552 7.160537 9.304917 2.828240 36 H 4.057791 5.499159 6.958743 11.053524 2.764506 37 H 3.252796 6.381007 7.968832 10.127633 3.498829 38 H 3.785296 1.921600 4.051129 9.723897 1.932036 39 H 5.266440 3.540503 4.941263 11.511536 2.708778 40 H 7.579995 6.050754 5.754964 15.057355 4.726972 41 H 7.570187 5.291772 5.824226 13.974641 4.711949 42 H 6.406078 3.226031 2.152499 12.899484 4.003569 43 H 3.357925 7.320355 8.676684 7.741394 5.825025 44 H 7.101794 2.102375 2.149452 11.917495 4.950436 45 H 4.106834 8.251523 9.879834 5.631646 7.110370 46 H 2.446486 5.834845 7.996012 5.650907 4.848666 47 H 5.843183 9.665177 11.444065 3.491753 8.902268 48 H 4.841941 7.723000 9.882866 3.492727 7.245378 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155508 3.098503 1.395145 3.815144 4.486442 17 C 3.569548 3.636033 1.396256 3.627675 4.915252 18 C 3.672151 4.447698 5.904689 4.275334 2.218618 19 C 4.435578 4.400266 2.450294 4.834198 5.824307 20 C 4.743455 4.800816 2.441057 4.681253 6.168071 21 C 4.895607 2.530991 3.608455 6.110539 5.430696 22 C 3.911013 4.573583 6.187784 4.755680 2.436432 23 C 5.069219 5.083165 2.796028 5.175033 6.525591 24 C 4.937788 5.573440 7.042370 5.326472 3.582133 25 C 5.633840 3.474828 4.213067 6.560034 6.142633 26 C 6.167811 6.694034 8.331328 6.609538 4.727888 27 C 5.217889 5.847588 7.064531 5.360249 4.119882 28 C 7.359078 7.827499 9.436552 7.682038 5.975013 29 C 6.580022 7.114421 8.334233 6.632651 5.504951 30 C 7.540978 8.016022 9.442843 7.696672 6.304588 31 C 8.915094 9.339622 10.742356 9.001671 7.714767 32 H 1.094368 2.812890 2.632814 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148721 2.578805 34 H 2.762368 1.089956 2.830299 4.230588 3.123055 35 H 2.165039 4.183896 3.538290 1.090999 2.743274 36 H 2.170679 4.235195 2.692816 1.093000 3.440827 37 H 2.163039 4.699227 4.008578 1.093030 2.718601 38 H 3.219970 2.409443 2.727480 3.780879 3.745829 39 H 3.760613 3.869851 2.130228 3.643606 4.942692 40 H 5.145527 5.084807 3.426292 5.609420 6.464541 41 H 5.628006 5.708587 3.426351 5.389709 7.026209 42 H 5.085716 2.870559 3.918057 6.386635 5.614993 43 H 4.945181 5.450489 7.189329 5.796371 3.496387 44 H 6.480946 4.457807 5.010264 7.274791 6.979162 45 H 6.355222 6.853898 8.594129 6.924486 4.858824 46 H 4.564452 5.266609 6.225692 4.589072 3.712080 47 H 8.298771 8.720750 10.417284 8.661414 6.871735 48 H 7.043164 7.559015 8.588594 6.955485 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813400 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148163 2.424648 0.000000 21 C 3.742941 4.286718 6.824443 4.499875 4.968244 22 C 6.655085 7.289583 1.372928 8.007925 8.556062 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914907 7.794492 1.469612 9.264963 9.162606 25 C 4.875793 4.315911 7.250861 5.541422 5.041670 26 C 9.121895 9.147780 2.509695 10.487375 10.513582 27 C 8.121954 7.582210 2.480741 9.420595 8.951291 28 C 10.318897 10.143184 3.778384 11.676322 11.521384 29 C 9.442746 8.750479 3.760200 10.724207 10.108946 30 C 10.468103 9.970486 4.270544 11.789296 11.343145 31 C 11.813781 11.188320 5.698899 13.120292 12.550938 32 H 2.736800 3.854839 4.305786 3.967219 4.821428 33 H 4.135536 4.487625 3.626230 5.466240 5.743156 34 H 2.891639 4.124574 4.784490 4.168018 5.118429 35 H 4.549475 3.838852 4.088695 5.567747 4.988310 36 H 3.349529 3.001195 5.341948 4.130809 3.841534 37 H 4.529237 4.629442 4.294597 5.490617 5.573104 38 H 4.015417 2.894842 4.927252 5.069321 4.214407 39 H 3.351799 1.084167 6.605049 3.866798 2.148245 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916689 3.400383 1.084119 42 H 3.674011 4.781647 7.097725 4.359219 5.342860 43 H 7.573628 8.328882 2.219607 8.915841 9.582156 44 H 5.761755 4.863847 7.955460 6.322327 5.494451 45 H 9.240517 9.535755 2.743940 10.609800 10.876842 46 H 7.364937 6.628386 2.668008 8.617196 7.984220 47 H 11.247115 11.170518 4.654011 12.613964 12.548026 48 H 9.786584 8.837210 4.627853 11.012338 10.161221 21 22 23 24 25 21 C 0.000000 22 C 6.868427 0.000000 23 C 5.038998 8.845295 0.000000 24 C 7.822927 2.537245 9.798546 0.000000 25 C 2.089115 7.657105 5.589882 7.950186 0.000000 26 C 8.853436 3.024508 11.096581 1.402835 9.053516 27 C 8.006086 3.774767 9.762046 1.402326 7.782086 28 C 9.896715 4.407601 12.201474 2.424256 9.884116 29 C 9.143619 4.956297 10.996072 2.425097 8.729134 30 C 10.032751 5.215392 12.161051 2.801133 9.740334 31 C 11.261572 6.620124 13.431416 4.229508 10.820020 32 H 4.931508 4.210801 4.840128 5.685581 6.023564 33 H 3.201737 3.816632 6.125735 4.655948 3.870454 34 H 2.644476 4.597116 5.108378 6.051335 4.134326 35 H 6.393961 4.864841 5.724131 4.889802 6.514672 36 H 6.129967 5.779643 4.312888 6.390401 6.560409 37 H 6.991930 4.636526 5.929628 5.351364 7.579343 38 H 3.676412 5.657941 5.116607 5.621740 3.139300 39 H 4.675019 7.272094 3.372335 7.416818 4.261147 40 H 5.010723 8.509399 2.162125 9.980685 6.289786 41 H 5.753924 9.428465 2.144576 9.834628 5.507648 42 H 1.081207 6.935616 5.136535 8.211279 3.148889 43 H 7.604437 1.080658 9.816731 2.947157 8.462681 44 H 3.134862 8.476533 6.176541 8.514344 1.081457 45 H 8.991252 2.727275 11.337931 2.164772 9.417619 46 H 7.415222 4.039691 8.860244 2.146300 7.087238 47 H 10.741300 5.067263 13.189902 3.407412 10.788392 48 H 9.482417 5.898448 11.151856 3.408553 8.844678 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805789 6.137786 8.073126 7.516535 8.388709 33 H 5.719071 4.988128 6.826305 6.224651 7.048976 34 H 7.065564 6.527658 8.289570 7.834859 8.634463 35 H 6.234150 4.667588 7.172175 5.854999 7.014123 36 H 7.690419 6.348968 8.747347 7.589187 8.707671 37 H 6.521834 5.527130 7.615139 6.778773 7.731538 38 H 6.934433 5.295619 7.793330 6.371938 7.552342 39 H 8.799661 7.025534 9.687137 8.101334 9.380779 40 H 11.144425 10.244368 12.382238 11.575427 12.584810 41 H 11.211379 9.492101 12.146074 10.571786 11.859504 42 H 9.173940 8.553792 10.297342 9.747152 10.563097 43 H 2.916550 4.321337 4.252448 5.321100 5.296631 44 H 9.616388 8.197379 10.335486 9.023917 10.067143 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872091 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367512 3.256692 0.000000 34 H 9.997101 2.600973 1.779444 0.000000 35 H 8.255009 3.058773 4.260361 4.740989 0.000000 36 H 9.985866 2.497486 4.714732 4.522951 1.776257 37 H 9.039121 2.474508 4.855649 4.871221 1.774290 38 H 8.721168 4.031732 2.594628 3.460811 3.484216 39 H 10.529884 4.314587 4.524904 4.583841 3.535034 40 H 13.942536 4.492532 6.144226 4.648251 6.438458 41 H 13.004207 5.801149 6.596393 6.118807 5.549822 42 H 11.838017 4.892105 3.585250 2.543786 6.827022 43 H 6.630694 5.143459 4.655532 5.377446 5.921670 44 H 11.050446 6.955091 4.764700 5.186524 7.109864 45 H 4.579664 6.838770 5.894906 7.063917 6.708935 46 H 4.595678 5.569969 4.530267 6.041299 3.793494 47 H 2.674453 8.951064 7.700062 9.117645 8.197106 48 H 2.674571 8.045484 6.734218 8.373380 6.062939 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816127 0.000000 39 H 3.159284 4.701267 2.408955 0.000000 40 H 4.934327 6.135763 6.047776 4.950143 0.000000 41 H 4.512607 6.280344 4.763752 2.499239 4.299101 42 H 6.393962 7.165535 4.506870 5.345134 4.649785 43 H 6.815473 5.597765 6.651917 8.332620 9.349354 44 H 7.243796 8.325525 3.662889 4.643134 7.105526 45 H 8.009783 6.750399 7.443831 9.299794 11.177964 46 H 5.506885 4.896098 4.412377 6.015885 9.493054 47 H 9.738047 8.537638 8.813732 10.741147 13.281953 48 H 7.827670 7.179567 6.477184 8.082404 11.921204 41 42 43 44 45 41 H 0.000000 42 H 6.218192 0.000000 43 H 10.473691 7.599129 0.000000 44 H 5.769828 4.166138 9.284368 0.000000 45 H 11.646918 9.189389 2.251006 10.062662 0.000000 46 H 8.477722 8.025211 4.793511 7.478057 4.296687 47 H 13.194812 11.094788 4.700240 11.246298 2.452403 48 H 10.519180 10.173920 6.343587 9.022704 4.958737 46 47 48 46 H 0.000000 47 H 4.956802 0.000000 48 H 2.480056 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624458 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8000491276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000006 0.000002 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1635 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2795 2555. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003244 -0.000002324 2 9 0.000000499 -0.000002364 -0.000000611 3 9 -0.000000331 0.000001430 0.000000272 4 8 -0.000000092 0.000001582 0.000000628 5 7 -0.000000036 -0.000000962 0.000003106 6 7 0.000000096 -0.000000183 -0.000001437 7 7 -0.000000176 0.000000262 0.000004043 8 7 -0.000000132 -0.000001106 0.000005548 9 7 -0.000000435 0.000002524 -0.000000627 10 6 -0.000000093 0.000000020 0.000000286 11 6 0.000000138 -0.000000351 -0.000001629 12 6 0.000000153 -0.000001346 0.000001386 13 6 -0.000000196 0.000000383 0.000000219 14 6 -0.000000101 0.000001081 -0.000002919 15 6 0.000000276 -0.000001107 -0.000001653 16 6 0.000000135 -0.000000828 -0.000000062 17 6 -0.000000364 0.000002037 0.000000603 18 6 0.000000315 -0.000001305 -0.000001757 19 6 0.000000113 -0.000000490 -0.000000152 20 6 -0.000000571 0.000002374 0.000000620 21 6 0.000000381 -0.000002091 0.000004176 22 6 0.000000600 -0.000002832 -0.000002053 23 6 -0.000000074 0.000001146 0.000000304 24 6 0.000000135 -0.000000475 -0.000001482 25 6 -0.000000207 0.000000235 0.000005465 26 6 0.000000335 -0.000001335 -0.000001753 27 6 -0.000000186 0.000001263 -0.000001039 28 6 0.000000103 -0.000000657 -0.000001389 29 6 -0.000000380 0.000002009 -0.000000788 30 6 -0.000000138 0.000001123 -0.000001101 31 6 -0.000000266 0.000001889 -0.000000852 32 1 0.000000326 -0.000001398 -0.000002082 33 1 0.000000181 -0.000001536 0.000001502 34 1 0.000000411 -0.000002579 0.000001025 35 1 -0.000000283 0.000002110 -0.000002501 36 1 -0.000000164 0.000001617 -0.000002860 37 1 0.000000025 0.000000746 -0.000004195 38 1 -0.000000341 0.000001636 0.000001888 39 1 -0.000000585 0.000003002 0.000000855 40 1 0.000000293 -0.000001508 -0.000000386 41 1 -0.000000684 0.000003666 0.000000887 42 1 0.000000369 -0.000003074 0.000003792 43 1 0.000000776 -0.000003904 -0.000002267 44 1 -0.000000475 0.000001230 0.000006398 45 1 0.000000615 -0.000002680 -0.000002120 46 1 -0.000000293 0.000001964 -0.000000807 47 1 0.000000317 -0.000001329 -0.000001705 48 1 -0.000000584 0.000003356 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000046 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -1.23D-10 DEPred=-6.93D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 4.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00002 0.00058 0.00126 0.00325 0.00415 Eigenvalues --- 0.00541 0.00962 0.01147 0.01412 0.01512 Eigenvalues --- 0.01727 0.01814 0.01879 0.02024 0.02073 Eigenvalues --- 0.02133 0.02139 0.02157 0.02168 0.02178 Eigenvalues --- 0.02185 0.02193 0.02208 0.02218 0.02238 Eigenvalues --- 0.02250 0.02268 0.02276 0.02277 0.02316 Eigenvalues --- 0.02472 0.02517 0.02921 0.03688 0.04376 Eigenvalues --- 0.04780 0.04949 0.05077 0.05536 0.05613 Eigenvalues --- 0.05690 0.05895 0.06428 0.06754 0.06936 Eigenvalues --- 0.07400 0.08053 0.08582 0.09317 0.12366 Eigenvalues --- 0.13228 0.14672 0.14907 0.15421 0.15938 Eigenvalues --- 0.15984 0.15999 0.15999 0.16004 0.16013 Eigenvalues --- 0.16049 0.16086 0.16096 0.16761 0.16913 Eigenvalues --- 0.17697 0.18594 0.19362 0.21357 0.21898 Eigenvalues --- 0.22404 0.22638 0.22876 0.23445 0.23670 Eigenvalues --- 0.24116 0.24244 0.24501 0.24762 0.24927 Eigenvalues --- 0.25003 0.25085 0.25439 0.25923 0.26671 Eigenvalues --- 0.27083 0.28395 0.29005 0.29773 0.30279 Eigenvalues --- 0.32006 0.32942 0.33818 0.34455 0.34511 Eigenvalues --- 0.34549 0.34583 0.34815 0.35057 0.35304 Eigenvalues --- 0.35397 0.35413 0.35419 0.35460 0.35497 Eigenvalues --- 0.35563 0.35620 0.35838 0.35846 0.35992 Eigenvalues --- 0.36445 0.41202 0.41753 0.42535 0.42781 Eigenvalues --- 0.42884 0.43661 0.44981 0.45404 0.45588 Eigenvalues --- 0.46468 0.46816 0.47358 0.47657 0.47671 Eigenvalues --- 0.48072 0.48841 0.48953 0.50009 0.51729 Eigenvalues --- 0.53104 0.54255 0.56204 0.57243 0.61345 Eigenvalues --- 0.62150 0.65672 1.26564 Eigenvalue 1 is 2.48D-05 Eigenvector: D92 D91 D90 D89 D66 1 -0.49655 -0.49612 -0.46042 -0.45999 0.07270 D64 D68 D65 D86 D102 1 0.06885 0.06844 0.06694 -0.06400 -0.06383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.11801417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77306 0.22694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73647 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.942775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702413 2.567306 2 9 0 -3.564842 -1.123681 1.733696 3 9 0 -6.998874 -1.094711 -1.439033 4 8 0 -0.862917 0.286128 -1.253085 5 7 0 -2.130308 2.033801 0.730934 6 7 0 1.549482 -1.022085 0.232249 7 7 0 -1.827198 2.736100 -0.380878 8 7 0 -3.508332 3.733220 0.739121 9 7 0 8.649972 0.932174 -1.676139 10 6 0 -1.553554 -0.210354 -0.135653 11 6 0 -0.885177 -1.562764 0.261387 12 6 0 -1.430480 0.801077 1.026824 13 6 0 -3.029085 -0.453238 -0.475031 14 6 0 -0.803300 -2.512722 -0.934653 15 6 0 0.478636 -1.383556 0.871183 16 6 0 -3.962353 -0.893977 0.463685 17 6 0 -3.506443 -0.242224 -1.770073 18 6 0 2.650075 -0.968152 1.057081 19 6 0 -5.297374 -1.116850 0.171828 20 6 0 -4.837858 -0.452375 -2.114268 21 6 0 -3.134224 2.638688 1.382289 22 6 0 2.402178 -1.305800 2.364549 23 6 0 -5.712302 -0.886643 -1.130987 24 6 0 3.945756 -0.567258 0.491174 25 6 0 -2.683454 3.743205 -0.332719 26 6 0 5.118683 -0.564326 1.260705 27 6 0 4.019818 -0.175294 -0.853221 28 6 0 6.328866 -0.179663 0.709288 29 6 0 5.225115 0.211007 -1.416348 30 6 0 6.388951 0.211486 -0.636082 31 6 0 7.635379 0.608723 -1.209559 32 1 0 -1.527616 -2.010135 1.026092 33 1 0 -0.372791 1.031083 1.179112 34 1 0 -1.846709 0.399865 1.950829 35 1 0 -0.147301 -2.099190 -1.702074 36 1 0 -1.794236 -2.673876 -1.366768 37 1 0 -0.404504 -3.479779 -0.617673 38 1 0 -1.062244 1.240213 -1.313466 39 1 0 -2.799464 0.089419 -2.522144 40 1 0 -5.985145 -1.457702 0.936436 41 1 0 -5.196046 -0.285524 -3.123810 42 1 0 -3.547739 2.257654 2.305776 43 1 0 3.084941 -1.341317 3.201444 44 1 0 -2.703776 4.507545 -1.097520 45 1 0 5.093518 -0.869007 2.301651 46 1 0 3.113799 -0.177678 -1.448589 47 1 0 7.230024 -0.181792 1.313035 48 1 0 5.271521 0.513515 -2.457133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433084 0.000000 3 F 8.744899 4.675428 0.000000 4 O 4.599226 4.267180 6.292158 0.000000 5 N 5.062683 3.610140 6.180556 2.932059 0.000000 6 N 2.560013 5.331133 8.710502 3.120466 4.809156 7 N 5.919193 4.731674 6.522348 2.773615 1.349528 8 N 7.143265 4.958009 6.343275 4.780120 2.187931 9 N 9.346075 12.847381 15.781345 9.544182 11.100541 10 C 3.852404 2.893771 5.668544 1.404325 2.473833 11 C 2.830599 3.088866 6.363002 2.390089 3.834854 12 C 3.660237 2.959706 6.378202 2.405261 1.448075 13 C 5.010161 2.369600 4.135216 2.417501 2.906461 14 C 3.915954 4.083582 6.375758 2.817537 5.020558 15 C 1.747120 4.142605 7.831582 3.016642 4.301697 16 C 5.223985 1.350447 3.589023 3.734494 3.464057 17 C 6.250343 3.613416 3.610179 2.744934 3.650900 18 C 2.535390 6.253574 9.967387 4.387619 5.654216 19 C 6.531331 2.332626 2.343174 4.864476 4.502167 20 C 7.396605 4.108290 2.353407 4.133664 4.648341 21 C 5.944805 3.803201 6.069072 4.199830 1.340895 22 C 1.710662 6.003038 10.143547 5.126632 5.862172 23 C 7.490727 3.588061 1.339198 4.990674 4.982611 24 C 3.975977 7.632991 11.126042 5.185947 6.613739 25 C 7.060957 5.360363 6.576640 4.014076 2.087915 26 C 4.699281 8.714368 12.425984 6.543849 7.718731 27 C 4.971958 8.069612 11.072491 4.920762 6.724113 28 C 6.073621 9.991298 13.530751 7.469244 8.743999 29 C 6.289088 9.432259 12.293547 6.090684 7.876271 30 C 6.761400 10.318745 13.475337 7.278451 8.818579 31 C 8.185796 11.709352 14.734846 8.504528 10.058082 32 H 2.767664 2.331694 6.070379 3.302922 4.099241 33 H 3.265107 3.890985 7.434962 2.590514 2.072480 34 H 3.397829 2.306582 6.345843 3.353483 2.058718 35 H 4.380769 4.943250 6.929807 2.530503 5.189746 36 H 4.785028 3.892433 5.439416 3.105142 5.164836 37 H 3.825862 4.589976 7.060375 3.846550 5.932682 38 H 5.196689 4.597411 6.380533 0.976553 2.439285 39 H 6.458761 4.491057 4.495591 2.323665 3.848494 40 H 6.934615 2.570031 2.608114 5.837136 5.205054 41 H 8.352131 5.192177 2.596815 4.754199 5.443994 42 H 5.850266 3.429431 6.096906 4.874492 2.130574 43 H 2.445816 6.813315 11.103070 6.170656 6.685333 44 H 7.995419 6.361440 7.067514 4.607963 3.129140 45 H 4.430205 8.680704 12.659763 7.032041 7.942110 46 H 4.902783 7.458290 10.154170 4.008442 6.094392 47 H 6.772693 10.844041 14.521323 8.502918 9.636572 48 H 7.112996 9.915884 12.417145 6.255618 8.201348 6 7 8 9 10 6 N 0.000000 7 N 5.089385 0.000000 8 N 6.960699 2.252745 0.000000 9 N 7.607761 10.709945 12.708411 0.000000 10 C 3.228482 2.969277 4.487556 10.382216 0.000000 11 C 2.494143 4.447487 5.929302 10.044789 1.559931 12 C 3.582658 2.425556 3.605233 10.437370 1.545797 13 C 4.667666 3.409586 4.385234 11.822114 1.533415 14 C 3.019808 5.376352 7.009316 10.088679 2.549938 15 C 1.298310 4.884270 6.488047 8.866915 2.553414 16 C 5.518179 4.295303 4.657569 12.922244 2.574657 17 C 5.493619 3.690547 4.701086 12.213372 2.546786 18 C 1.376430 5.986249 7.754352 6.861523 4.434791 19 C 6.847778 5.214674 5.200545 14.217662 3.864255 20 C 6.828530 4.715409 5.237239 13.565784 3.841893 21 C 6.054829 2.196944 1.323488 12.293634 3.594399 22 C 2.313933 6.462348 7.935229 7.769853 4.806124 23 C 7.389876 5.364788 5.449579 14.487242 4.329346 24 C 2.452761 6.708177 8.609240 5.392141 5.546414 25 C 6.398822 1.322783 1.352540 11.753860 4.116568 26 C 3.742521 7.863388 9.652272 4.830586 6.825970 27 C 2.828048 6.548810 8.630474 4.831357 5.619484 28 C 4.876448 8.729920 10.586879 3.509127 7.927636 29 C 4.212917 7.561971 9.660493 3.509589 6.911445 30 C 5.069137 8.599064 10.594810 2.591009 7.969426 31 C 6.463473 9.734105 11.736360 1.162633 9.287661 32 H 3.327906 4.959441 6.082081 10.933550 2.142320 33 H 2.967689 2.730558 4.162542 9.464274 2.159624 34 H 4.063197 3.300793 3.916693 11.118388 2.193562 35 H 2.789415 5.286553 7.160515 9.304937 2.828237 36 H 4.057798 5.499173 6.958720 11.053542 2.764510 37 H 3.252797 6.381009 7.968814 10.127646 3.498829 38 H 3.785280 1.921601 4.051116 9.723866 1.932039 39 H 5.266446 3.540514 4.941218 11.511539 2.708781 40 H 7.579990 6.050769 5.754928 15.057347 4.726970 41 H 7.570192 5.291788 5.824167 13.974646 4.711951 42 H 6.406080 3.226032 2.152499 12.899484 4.003550 43 H 3.357925 7.320346 8.676705 7.741391 5.825027 44 H 7.101781 2.102376 2.149452 11.917452 4.950431 45 H 4.106829 8.251610 9.879971 5.631645 7.110404 46 H 2.446492 5.834685 7.995862 5.650908 4.848613 47 H 5.843179 9.665231 11.444168 3.491752 8.902289 48 H 4.841943 7.722857 9.882730 3.492730 7.245337 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523827 2.526739 0.000000 14 C 1.529587 3.901539 3.067058 0.000000 15 C 1.504644 2.905438 3.870645 2.485844 0.000000 16 C 3.155505 3.098501 1.395144 3.815141 4.486438 17 C 3.569551 3.636032 1.396256 3.627681 4.915255 18 C 3.672151 4.447697 5.904689 4.275336 2.218618 19 C 4.435577 4.400264 2.450294 4.834197 5.824304 20 C 4.743458 4.800815 2.441057 4.681259 6.168073 21 C 4.895593 2.530991 3.608421 6.110520 5.430694 22 C 3.911012 4.573588 6.187785 4.755678 2.436432 23 C 5.069219 5.083162 2.796028 5.175035 6.525590 24 C 4.937788 5.573434 7.042369 5.326476 3.582132 25 C 5.633833 3.474826 4.213057 6.560025 6.142628 26 C 6.167808 6.694069 8.331341 6.609518 4.727886 27 C 5.217892 5.847530 7.064510 5.360285 4.119882 28 C 7.359076 7.827524 9.436562 7.682024 5.975011 29 C 6.580025 7.114367 8.334213 6.632685 5.504952 30 C 7.540978 8.016007 9.442838 7.696682 6.304587 31 C 8.915095 9.339604 10.742350 9.001683 7.714767 32 H 1.094368 2.812889 2.632813 2.149825 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578804 34 H 2.762367 1.089956 2.830300 4.230588 3.123053 35 H 2.165039 4.183895 3.538286 1.090999 2.743279 36 H 2.170679 4.235197 2.692820 1.093000 3.440828 37 H 2.163040 4.699226 4.008581 1.093030 2.718599 38 H 3.219969 2.409438 2.727492 3.780883 3.745821 39 H 3.760618 3.869851 2.130229 3.643616 4.942698 40 H 5.145523 5.084803 3.426292 5.609417 6.464536 41 H 5.628010 5.708585 3.426351 5.389716 7.026213 42 H 5.085701 2.870562 3.918013 6.386612 5.614995 43 H 4.945181 5.450491 7.189330 5.796370 3.496388 44 H 6.480940 4.457805 5.010258 7.274784 6.979156 45 H 6.355216 6.853971 8.594155 6.924443 4.858820 46 H 4.564459 5.266507 6.225654 4.589141 3.712084 47 H 8.298767 8.720795 10.417302 8.661387 6.871732 48 H 7.043168 7.558932 8.588562 6.955537 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639414 6.813404 0.000000 19 C 1.384606 2.782693 7.997982 0.000000 20 C 2.758145 1.391151 8.148167 2.424648 0.000000 21 C 3.742907 4.286676 6.824453 4.499833 4.968194 22 C 6.655083 7.289588 1.372928 8.007922 8.556065 23 C 2.367563 2.385271 8.644283 1.386538 1.385670 24 C 7.914902 7.794495 1.469611 9.264960 9.162609 25 C 4.875787 4.315894 7.250859 5.541415 5.041653 26 C 9.121904 9.147796 2.509695 10.487382 10.513596 27 C 8.121933 7.582196 2.480740 9.420579 8.951281 28 C 10.318902 10.143197 3.778383 11.676328 11.521396 29 C 9.442726 8.750465 3.760200 10.724191 10.108936 30 C 10.468095 9.970486 4.270543 11.789290 11.343147 31 C 11.813773 11.188319 5.698899 13.120287 12.550939 32 H 2.736796 3.854841 4.305785 3.967216 4.821429 33 H 4.135535 4.487625 3.626230 5.466238 5.743155 34 H 2.891638 4.124573 4.784487 4.168016 5.118427 35 H 4.549469 3.838852 4.088703 5.567742 4.988309 36 H 3.349527 3.001207 5.341951 4.130809 3.841544 37 H 4.529238 4.629451 4.294592 5.490621 5.573114 38 H 4.015428 2.894860 4.927239 5.069336 4.214427 39 H 3.351799 1.084167 6.605057 3.866798 2.148245 40 H 2.152433 3.866075 8.649927 1.083436 3.410827 41 H 3.842179 2.165465 8.916694 3.400383 1.084119 42 H 3.673960 4.781594 7.097743 4.359155 5.342794 43 H 7.573625 8.328885 2.219607 8.915838 9.582159 44 H 5.761754 4.863836 7.955456 6.322326 5.494441 45 H 9.240537 9.535781 2.743938 10.609816 10.876863 46 H 7.364903 6.628357 2.668009 8.617170 7.984199 47 H 11.247128 11.170538 4.654010 12.613975 12.548043 48 H 9.786553 8.837185 4.627852 11.012314 10.161203 21 22 23 24 25 21 C 0.000000 22 C 6.868447 0.000000 23 C 5.038948 8.845295 0.000000 24 C 7.822933 2.537245 9.798545 0.000000 25 C 2.089116 7.657112 5.589869 7.950177 0.000000 26 C 8.853505 3.024510 11.096590 1.402835 9.053572 27 C 8.006017 3.774764 9.762034 1.402326 7.781993 28 C 9.896772 4.407602 12.201481 2.424256 9.884158 29 C 9.143552 4.956295 10.996061 2.425097 8.729040 30 C 10.032746 5.215391 12.161049 2.801133 9.740308 31 C 11.261562 6.620124 13.431414 4.229508 10.819988 32 H 4.931493 4.210799 4.840126 5.685581 6.023558 33 H 3.201748 3.816639 6.125733 4.655942 3.870452 34 H 2.644478 4.597118 5.108375 6.051328 4.134327 35 H 6.393942 4.864846 5.724128 4.889813 6.514660 36 H 6.129945 5.779641 4.312892 6.390407 6.560404 37 H 6.991914 4.636517 5.929635 5.351363 7.579335 38 H 3.676401 5.657932 5.116624 5.621721 3.139292 39 H 4.674980 7.272103 3.372334 7.416825 4.261126 40 H 5.010683 8.509393 2.162126 9.980678 6.289781 41 H 5.753873 9.428470 2.144577 9.834634 5.507628 42 H 1.081207 6.935645 5.136465 8.211296 3.148889 43 H 7.604458 1.080658 9.816729 2.947157 8.462686 44 H 3.134863 8.476536 6.176536 8.514332 1.081457 45 H 8.991378 2.727280 11.337947 2.164772 9.417733 46 H 7.415091 4.039688 8.860223 2.146300 7.087075 47 H 10.741393 5.067265 13.189915 3.407412 10.788473 48 H 9.482303 5.898445 11.151837 3.408553 8.844527 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716451 3.716711 2.451633 2.451594 1.428376 32 H 6.805784 6.137790 8.073122 7.516539 8.388709 33 H 5.719115 4.988059 6.826334 6.224587 7.048958 34 H 7.065594 6.527606 8.289590 7.834810 8.634447 35 H 6.234137 4.667634 7.172168 5.855041 7.014139 36 H 7.690401 6.349005 8.747336 7.589222 8.707684 37 H 6.521792 5.527180 7.615107 6.778819 7.731545 38 H 6.934449 5.295549 7.793337 6.371871 7.552313 39 H 8.799681 7.025523 9.687154 8.101323 9.380783 40 H 11.144428 10.244350 12.382239 11.575410 12.584802 41 H 11.211393 9.492095 12.146087 10.571781 11.859509 42 H 9.174019 8.553737 10.297408 9.747099 10.563103 43 H 2.916554 4.321332 4.252450 5.321096 5.296629 44 H 9.616443 8.197279 10.335526 9.023813 10.067111 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147038 3.396798 47 H 2.146352 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367492 3.256692 0.000000 34 H 9.997083 2.600972 1.779444 0.000000 35 H 8.255027 3.058773 4.260363 4.740988 0.000000 36 H 9.985880 2.497483 4.714736 4.522952 1.776257 37 H 9.039131 2.474510 4.855648 4.871221 1.774290 38 H 8.721137 4.031732 2.594615 3.460808 3.484215 39 H 10.529886 4.314592 4.524905 4.583842 3.535038 40 H 13.942528 4.492526 6.144222 4.648247 6.438452 41 H 13.004211 5.801151 6.596391 6.118806 5.549824 42 H 11.838019 4.892087 3.585268 2.543791 6.827001 43 H 6.630693 5.143458 4.655537 5.377446 5.921677 44 H 11.050407 6.955086 4.764696 5.186524 7.109852 45 H 4.579666 6.838760 5.894995 7.063983 6.708900 46 H 4.595678 5.569979 4.530145 6.041211 3.793578 47 H 2.674455 8.951057 7.700116 9.117685 8.197086 48 H 2.674571 8.045491 6.734122 8.373305 6.063000 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982305 4.816127 0.000000 39 H 3.159300 4.701278 2.408975 0.000000 40 H 4.934324 6.135765 6.047789 4.950144 0.000000 41 H 4.512620 6.280356 4.763773 2.499238 4.299102 42 H 6.393931 7.165516 4.506859 5.345089 4.649721 43 H 6.815471 5.597759 6.651907 8.332628 9.349346 44 H 7.243795 8.325518 3.662883 4.643118 7.105528 45 H 8.009744 6.750320 7.443876 9.299824 11.177976 46 H 5.506950 4.896197 4.412257 6.015857 9.493028 47 H 9.738023 8.537585 8.813757 10.741172 13.281960 48 H 7.827725 7.179642 6.477086 8.082380 11.921180 41 42 43 44 45 41 H 0.000000 42 H 6.218125 0.000000 43 H 10.473695 7.599162 0.000000 44 H 5.769815 4.166138 9.284370 0.000000 45 H 11.646940 9.189524 2.251019 10.062776 0.000000 46 H 8.477707 8.025097 4.793505 7.477883 4.296687 47 H 13.194831 11.094891 4.700244 11.246379 2.452403 48 H 10.519167 10.173823 6.343582 9.022537 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480055 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758365 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014686380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2809 2582. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003348 -0.000002003 2 9 0.000000384 -0.000002460 -0.000000329 3 9 0.000000225 0.000001510 0.000000463 4 8 -0.000000407 0.000001238 0.000000883 5 7 0.000000352 -0.000001482 0.000002851 6 7 0.000000139 -0.000000420 -0.000001690 7 7 -0.000000393 0.000000169 0.000003862 8 7 0.000000027 -0.000001199 0.000005783 9 7 -0.000000368 0.000002579 -0.000000864 10 6 0.000000139 0.000000510 -0.000000101 11 6 0.000000130 -0.000000819 -0.000001726 12 6 0.000000252 -0.000001009 0.000001784 13 6 0.000000042 0.000000532 -0.000000025 14 6 0.000000006 0.000001085 -0.000003036 15 6 0.000000322 -0.000000991 -0.000001779 16 6 -0.000000204 -0.000000851 -0.000000245 17 6 -0.000000402 0.000001970 0.000000637 18 6 -0.000000056 -0.000001160 -0.000001707 19 6 0.000000699 -0.000000506 0.000000404 20 6 -0.000000209 0.000002439 0.000000728 21 6 -0.000000048 -0.000001375 0.000004121 22 6 0.000000710 -0.000002866 -0.000001995 23 6 -0.000001042 0.000001086 -0.000000351 24 6 0.000000334 -0.000000373 -0.000001388 25 6 -0.000000371 0.000000413 0.000005712 26 6 0.000000306 -0.000001357 -0.000001680 27 6 -0.000000168 0.000001284 -0.000001369 28 6 0.000000252 -0.000000610 -0.000001473 29 6 -0.000000316 0.000001975 -0.000000595 30 6 -0.000000135 0.000001200 -0.000001440 31 6 -0.000000455 0.000001733 -0.000000256 32 1 0.000000374 -0.000001341 -0.000002117 33 1 0.000000234 -0.000001608 0.000001511 34 1 0.000000374 -0.000002622 0.000000942 35 1 -0.000000267 0.000002170 -0.000002439 36 1 -0.000000160 0.000001687 -0.000002810 37 1 -0.000000014 0.000000771 -0.000004127 38 1 -0.000000619 0.000001489 0.000001914 39 1 -0.000000421 0.000003053 0.000000883 40 1 0.000000145 -0.000001518 -0.000000475 41 1 -0.000000745 0.000003638 0.000000921 42 1 0.000000415 -0.000003162 0.000003623 43 1 0.000000798 -0.000003923 -0.000002317 44 1 -0.000000425 0.000001202 0.000006387 45 1 0.000000503 -0.000002668 -0.000002188 46 1 -0.000000367 0.000001902 -0.000000676 47 1 0.000000327 -0.000001291 -0.000001819 48 1 -0.000000534 0.000003323 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000118 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 64 DE= 5.14D-11 DEPred=-2.94D-12 R=-1.75D+01 Trust test=-1.75D+01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00002 0.00141 0.00203 0.00329 0.00507 Eigenvalues --- 0.00552 0.00986 0.01222 0.01378 0.01513 Eigenvalues --- 0.01755 0.01809 0.01887 0.02059 0.02073 Eigenvalues --- 0.02135 0.02141 0.02155 0.02162 0.02180 Eigenvalues --- 0.02186 0.02200 0.02208 0.02218 0.02237 Eigenvalues --- 0.02244 0.02267 0.02271 0.02279 0.02327 Eigenvalues --- 0.02469 0.02516 0.02920 0.03787 0.04477 Eigenvalues --- 0.04845 0.04960 0.05272 0.05540 0.05606 Eigenvalues --- 0.05690 0.05900 0.06439 0.06762 0.06871 Eigenvalues --- 0.07475 0.08119 0.08589 0.09255 0.12426 Eigenvalues --- 0.13339 0.14821 0.15006 0.15525 0.15921 Eigenvalues --- 0.15955 0.15997 0.16000 0.16004 0.16012 Eigenvalues --- 0.16037 0.16055 0.16104 0.16850 0.16950 Eigenvalues --- 0.17836 0.18397 0.20274 0.21442 0.21939 Eigenvalues --- 0.22352 0.22582 0.23071 0.23448 0.24019 Eigenvalues --- 0.24114 0.24227 0.24651 0.24838 0.24927 Eigenvalues --- 0.25003 0.25204 0.25662 0.25887 0.26635 Eigenvalues --- 0.27055 0.28300 0.28658 0.29612 0.30463 Eigenvalues --- 0.31973 0.32858 0.33610 0.34456 0.34497 Eigenvalues --- 0.34542 0.34579 0.34774 0.35057 0.35286 Eigenvalues --- 0.35403 0.35418 0.35430 0.35434 0.35495 Eigenvalues --- 0.35575 0.35609 0.35837 0.35864 0.35960 Eigenvalues --- 0.36331 0.41259 0.41498 0.42517 0.42625 Eigenvalues --- 0.43036 0.43853 0.44114 0.45369 0.45584 Eigenvalues --- 0.46419 0.46840 0.47249 0.47573 0.47727 Eigenvalues --- 0.47952 0.48770 0.48896 0.49616 0.51653 Eigenvalues --- 0.53088 0.54288 0.56467 0.57304 0.61480 Eigenvalues --- 0.62222 0.65654 1.26508 Eigenvalue 1 is 1.90D-05 Eigenvector: D91 D92 D89 D90 D15 1 -0.48794 -0.48659 -0.45347 -0.45212 -0.11830 D14 D13 D86 D104 D102 1 -0.11828 -0.11431 -0.06409 -0.06408 -0.06273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.84464994D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43829 0.56171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 -0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 0.00000 -0.00000 0.00000 -0.00000 1.96954 A17 1.85536 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0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08242 0.00000 0.00000 -0.00000 0.00000 2.08242 A40 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 -0.00000 -0.00000 2.15797 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00057 0.00000 -0.00000 0.00000 -0.00000 2.00057 A46 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A54 1.92691 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-0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D26 0.00790 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D31 1.24537 0.00000 0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 0.00000 0.00000 -0.00000 -0.00000 -2.98937 D33 -2.99323 0.00000 0.00000 -0.00000 -0.00000 -2.99323 D34 -0.82519 -0.00000 -0.00000 -0.00000 -0.00000 -0.82519 D35 1.22325 0.00000 0.00000 -0.00000 -0.00000 1.22325 D36 1.17387 -0.00000 -0.00000 -0.00000 -0.00000 1.17386 D37 -2.94127 -0.00000 -0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89283 -0.00000 -0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 -0.00000 -0.00000 0.00000 0.00000 1.16710 D40 -0.91740 -0.00000 -0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 -0.00000 -0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 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0.00000 0.00001 -3.11737 D61 1.06331 0.00000 0.00000 0.00000 0.00001 1.06332 D62 -1.02559 0.00000 0.00000 0.00000 0.00001 -1.02558 D63 1.92298 -0.00000 -0.00001 -0.00000 -0.00001 1.92297 D64 -1.24649 -0.00000 -0.00000 -0.00001 -0.00001 -1.24650 D65 -2.18048 -0.00000 -0.00001 -0.00001 -0.00001 -2.18049 D66 0.93324 -0.00000 -0.00001 -0.00001 -0.00001 0.93323 D67 -0.11505 -0.00000 -0.00001 -0.00000 -0.00001 -0.11506 D68 2.99866 -0.00000 -0.00000 -0.00000 -0.00001 2.99865 D69 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D70 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D71 3.13605 -0.00000 -0.00000 -0.00000 -0.00000 3.13605 D72 -0.00469 -0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D74 0.00814 -0.00000 -0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12942 -0.00000 0.00000 0.00000 0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D78 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D79 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 -0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D86 -3.13941 -0.00000 -0.00001 0.00000 -0.00001 -3.13942 D87 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D88 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D89 -3.07855 -0.00000 -0.00005 0.00000 -0.00005 -3.07859 D90 0.06349 -0.00000 -0.00005 0.00000 -0.00005 0.06345 D91 0.06504 -0.00000 -0.00005 0.00000 -0.00005 0.06499 D92 -3.07610 -0.00000 -0.00005 0.00000 -0.00005 -3.07615 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D95 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D96 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D101 -3.13856 -0.00000 -0.00000 0.00000 -0.00000 -3.13856 D102 0.00775 -0.00000 -0.00001 0.00000 -0.00001 0.00774 D103 0.00259 0.00000 -0.00000 0.00000 -0.00000 0.00259 D104 -3.13429 0.00000 -0.00001 0.00000 -0.00001 -3.13430 D105 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D106 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D107 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D108 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D109 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13555 -0.00000 0.00001 -0.00000 0.00000 3.13555 D112 -0.00379 -0.00000 0.00000 -0.00000 0.00000 -0.00379 D113 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 -0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00097 0.00000 -0.00000 0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.553187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750523 -1.702405 2.567304 2 9 0 -3.564852 -1.123692 1.733686 3 9 0 -6.998866 -1.094725 -1.439062 4 8 0 -0.862919 0.286141 -1.253078 5 7 0 -2.130322 2.033799 0.730950 6 7 0 1.549482 -1.022085 0.232245 7 7 0 -1.827237 2.736093 -0.380872 8 7 0 -3.508310 3.733247 0.739190 9 7 0 8.649976 0.932146 -1.676153 10 6 0 -1.553557 -0.210349 -0.135652 11 6 0 -0.885177 -1.562761 0.261381 12 6 0 -1.430490 0.801074 1.026832 13 6 0 -3.029086 -0.453238 -0.475037 14 6 0 -0.803294 -2.512710 -0.934666 15 6 0 0.478635 -1.383554 0.871179 16 6 0 -3.962357 -0.893984 0.463673 17 6 0 -3.506437 -0.242223 -1.770081 18 6 0 2.650073 -0.968147 1.057079 19 6 0 -5.297375 -1.116862 0.171808 20 6 0 -4.837849 -0.452379 -2.114284 21 6 0 -3.134200 2.638708 1.382343 22 6 0 2.402175 -1.305791 2.364548 23 6 0 -5.712297 -0.886653 -1.131010 24 6 0 3.945756 -0.567257 0.491172 25 6 0 -2.683470 3.743216 -0.332680 26 6 0 5.118673 -0.564268 1.260719 27 6 0 4.019830 -0.175358 -0.853241 28 6 0 6.328857 -0.179613 0.709299 29 6 0 5.225129 0.210936 -1.416371 30 6 0 6.388954 0.211470 -0.636089 31 6 0 7.635384 0.608700 -1.209567 32 1 0 -1.527616 -2.010137 1.026082 33 1 0 -0.372802 1.031081 1.179126 34 1 0 -1.846722 0.399854 1.950832 35 1 0 -0.147288 -2.099174 -1.702078 36 1 0 -1.794228 -2.673857 -1.366789 37 1 0 -0.404505 -3.479771 -0.617690 38 1 0 -1.062270 1.240221 -1.313466 39 1 0 -2.799454 0.089424 -2.522147 40 1 0 -5.985150 -1.457719 0.936409 41 1 0 -5.196032 -0.285528 -3.123828 42 1 0 -3.547691 2.257680 2.305843 43 1 0 3.084938 -1.341309 3.201443 44 1 0 -2.703804 4.507556 -1.097481 45 1 0 5.093497 -0.868893 2.301680 46 1 0 3.113818 -0.177786 -1.448620 47 1 0 7.230007 -0.181696 1.313059 48 1 0 5.271545 0.513393 -2.457170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433090 0.000000 3 F 8.744900 4.675427 0.000000 4 O 4.599221 4.267181 6.292156 0.000000 5 N 5.062675 3.610139 6.180561 2.932062 0.000000 6 N 2.560014 5.331141 8.710499 3.120468 4.809168 7 N 5.919193 4.731659 6.522321 2.773610 1.349528 8 N 7.143247 4.958031 6.343349 4.780143 2.187931 9 N 9.346076 12.847392 15.781339 9.544185 11.100567 10 C 3.852401 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088870 6.362999 2.390089 3.834857 12 C 3.660230 2.959707 6.378204 2.405261 1.448075 13 C 5.010160 2.369601 4.135215 2.417501 2.906464 14 C 3.915959 4.083585 6.375751 2.817536 5.020560 15 C 1.747120 4.142612 7.831581 3.016640 4.301700 16 C 5.223988 1.350447 3.589023 3.734494 3.464058 17 C 6.250340 3.613416 3.610179 2.744932 3.650907 18 C 2.535391 6.253582 9.967385 4.387617 5.654221 19 C 6.531335 2.332626 2.343174 4.864475 4.502169 20 C 7.396603 4.108291 2.353407 4.133662 4.648349 21 C 5.944785 3.803230 6.069143 4.199849 1.340895 22 C 1.710662 6.003045 10.143547 5.126627 5.862169 23 C 7.490729 3.588062 1.339197 4.990673 4.982618 24 C 3.975978 7.633000 11.126040 5.185948 6.613752 25 C 7.060950 5.360363 6.576656 4.014088 2.087915 26 C 4.699282 8.714370 12.425978 6.543838 7.718713 27 C 4.971959 8.069630 11.072492 4.920781 6.724166 28 C 6.073622 9.991302 13.530745 7.469236 8.743990 29 C 6.289089 9.432277 12.293547 6.090702 7.876323 30 C 6.761401 10.318756 13.475334 7.278455 8.818601 31 C 8.185797 11.709363 14.734842 8.504533 10.058107 32 H 2.767668 2.331699 6.070378 3.302921 4.099241 33 H 3.265094 3.890985 7.434964 2.590515 2.072482 34 H 3.397825 2.306580 6.345843 3.353482 2.058718 35 H 4.380767 4.943256 6.929806 2.530506 5.189751 36 H 4.785036 3.892437 5.439405 3.105134 5.164832 37 H 3.825873 4.589975 7.060360 3.846551 5.932683 38 H 5.196695 4.597405 6.380511 0.976553 2.439290 39 H 6.458754 4.491057 4.495591 2.323662 3.848503 40 H 6.934622 2.570033 2.608112 5.837136 5.205057 41 H 8.352129 5.192178 2.596815 4.754196 5.444003 42 H 5.850237 3.429480 6.097011 4.874514 2.130574 43 H 2.445816 6.813323 11.103071 6.170650 6.685329 44 H 7.995414 6.361436 7.067516 4.607972 3.129140 45 H 4.430206 8.680700 12.659755 7.032020 7.942064 46 H 4.902783 7.458314 10.154174 4.008479 6.094476 47 H 6.772695 10.844042 14.521315 8.502904 9.636546 48 H 7.112998 9.915907 12.417148 6.255647 8.201425 6 7 8 9 10 6 N 0.000000 7 N 5.089405 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709993 12.708421 0.000000 10 C 3.228486 2.969268 4.487578 10.382221 0.000000 11 C 2.494142 4.447484 5.929320 10.044786 1.559932 12 C 3.582668 2.425559 3.605234 10.437389 1.545798 13 C 4.667668 3.409566 4.385278 11.822116 1.533415 14 C 3.019802 5.376344 7.009342 10.088664 2.549938 15 C 1.298310 4.884277 6.488051 8.866914 2.553415 16 C 5.518183 4.295282 4.657610 12.922249 2.574658 17 C 5.493616 3.690526 4.701150 12.213367 2.546785 18 C 1.376430 5.986268 7.754344 6.861523 4.434791 19 C 6.847780 5.214649 5.200599 14.217664 3.864255 20 C 6.828526 4.715385 5.237314 13.565777 3.841892 21 C 6.054834 2.196944 1.323488 12.293638 3.594422 22 C 2.313933 6.462358 7.935207 7.769854 4.806122 23 C 7.389875 5.364763 5.449649 14.487239 4.329346 24 C 2.452762 6.708206 8.609236 5.392141 5.546417 25 C 6.398838 1.322783 1.352540 11.753894 4.116576 26 C 3.742523 7.863387 9.652225 4.830587 6.825963 27 C 2.828047 6.548883 8.630523 4.831355 5.619502 28 C 4.876450 8.729930 10.586842 3.509128 7.927631 29 C 4.212915 7.562046 9.660542 3.509588 6.911462 30 C 5.069137 8.599107 10.594816 2.591009 7.969432 31 C 6.463473 9.734152 11.736369 1.162633 9.287668 32 H 3.327906 4.959435 6.082098 10.933548 2.142320 33 H 2.967701 2.730575 4.162530 9.464297 2.159623 34 H 4.063208 3.300793 3.916690 11.118409 2.193561 35 H 2.789401 5.286551 7.160544 9.304914 2.828241 36 H 4.057790 5.499152 6.958750 11.053522 2.764506 37 H 3.252795 6.381004 7.968837 10.127634 3.498829 38 H 3.785301 1.921597 4.051133 9.723897 1.932036 39 H 5.266439 3.540498 4.941280 11.511530 2.708779 40 H 7.579994 6.050746 5.754977 15.057352 4.726972 41 H 7.570186 5.291766 5.824248 13.974635 4.711950 42 H 6.406078 3.226031 2.152499 12.899473 4.003577 43 H 3.357925 7.320358 8.676677 7.741394 5.825024 44 H 7.101799 2.102375 2.149452 11.917497 4.950435 45 H 4.106832 8.251580 9.879887 5.631646 7.110387 46 H 2.446487 5.834793 7.995954 5.650908 4.848643 47 H 5.843181 9.665224 11.444105 3.491753 8.902279 48 H 4.841941 7.722960 9.882814 3.492726 7.245362 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486441 17 C 3.569547 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447702 5.904689 4.275333 2.218618 19 C 4.435576 4.400266 2.450294 4.834194 5.824306 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895611 2.530991 3.608468 6.110545 5.430696 22 C 3.911013 4.573585 6.187784 4.755680 2.436432 23 C 5.069217 5.083165 2.796028 5.175029 6.525589 24 C 4.937788 5.573445 7.042370 5.326470 3.582132 25 C 5.633841 3.474828 4.213068 6.560035 6.142634 26 C 6.167810 6.694057 8.331335 6.609526 4.727887 27 C 5.217889 5.847571 7.064522 5.360259 4.119881 28 C 7.359077 7.827518 9.436557 7.682027 5.975012 29 C 6.580022 7.114406 8.334224 6.632660 5.504951 30 C 7.540976 8.016024 9.442841 7.696671 6.304587 31 C 8.915093 9.339623 10.742353 9.001670 7.714767 32 H 1.094368 2.812889 2.632813 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578805 34 H 2.762367 1.089956 2.830298 4.230587 3.123056 35 H 2.165038 4.183897 3.538290 1.090999 2.743273 36 H 2.170679 4.235194 2.692813 1.093000 3.440827 37 H 2.163039 4.699226 4.008575 1.093030 2.718602 38 H 3.219971 2.409446 2.727477 3.780880 3.745832 39 H 3.760612 3.869853 2.130228 3.643604 4.942691 40 H 5.145525 5.084806 3.426292 5.609417 6.464540 41 H 5.628005 5.708589 3.426351 5.389705 7.026208 42 H 5.085723 2.870559 3.918076 6.386644 5.614993 43 H 4.945181 5.450489 7.189329 5.796372 3.496388 44 H 6.480946 4.457807 5.010262 7.274791 6.979163 45 H 6.355220 6.853936 8.594142 6.924465 4.858823 46 H 4.564452 5.266571 6.225673 4.589095 3.712080 47 H 8.298769 8.720778 10.417293 8.661398 6.871734 48 H 7.043164 7.558988 8.588579 6.955501 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813400 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742955 4.286736 6.824443 4.499892 4.968264 22 C 6.655086 7.289583 1.372928 8.007925 8.556061 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794491 1.469612 9.264962 9.162605 25 C 4.875793 4.315915 7.250866 5.541423 5.041675 26 C 9.121902 9.147786 2.509695 10.487380 10.513586 27 C 8.121945 7.582200 2.480740 9.420587 8.951282 28 C 10.318902 10.143187 3.778384 11.676326 11.521387 29 C 9.442738 8.750469 3.760200 10.724199 10.108937 30 C 10.468101 9.970483 4.270543 11.789293 11.343142 31 C 11.813779 11.188316 5.698899 13.120289 12.550934 32 H 2.736798 3.854838 4.305786 3.967216 4.821426 33 H 4.135535 4.487627 3.626235 5.466239 5.743157 34 H 2.891637 4.124574 4.784495 4.168015 5.118429 35 H 4.549474 3.838850 4.088692 5.567744 4.988307 36 H 3.349526 3.001190 5.341947 4.130805 3.841528 37 H 4.529233 4.629439 4.294596 5.490612 5.573099 38 H 4.015415 2.894839 4.927257 5.069318 4.214405 39 H 3.351799 1.084167 6.605048 3.866798 2.148245 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916688 3.400383 1.084119 42 H 3.674033 4.781670 7.097721 4.359246 5.342888 43 H 7.573628 8.328881 2.219607 8.915841 9.582156 44 H 5.761752 4.863848 7.955467 6.322324 5.494451 45 H 9.240530 9.535766 2.743940 10.609810 10.876850 46 H 7.364921 6.628369 2.668007 8.617182 7.984205 47 H 11.247124 11.170525 4.654011 12.613971 12.548032 48 H 9.786571 8.837195 4.627852 11.012325 10.161207 21 22 23 24 25 21 C 0.000000 22 C 6.868423 0.000000 23 C 5.039018 8.845295 0.000000 24 C 7.822926 2.537245 9.798545 0.000000 25 C 2.089115 7.657107 5.589884 7.950192 0.000000 26 C 8.853460 3.024509 11.096585 1.402835 9.053550 27 C 8.006057 3.774766 9.762039 1.402326 7.782059 28 C 9.896735 4.407602 12.201477 2.424256 9.884146 29 C 9.143591 4.956296 10.996064 2.425097 8.729108 30 C 10.032747 5.215392 12.161048 2.801133 9.740337 31 C 11.261566 6.620124 13.431412 4.229508 10.820021 32 H 4.931511 4.210801 4.840126 5.685581 6.023563 33 H 3.201731 3.816633 6.125736 4.655954 3.870455 34 H 2.644475 4.597120 5.108377 6.051340 4.134326 35 H 6.393968 4.864840 5.724129 4.889799 6.514675 36 H 6.129975 5.779643 4.312882 6.390399 6.560408 37 H 6.991935 4.636526 5.929622 5.351363 7.579344 38 H 3.676417 5.657944 5.116604 5.621745 3.139301 39 H 4.675035 7.272094 3.372335 7.416818 4.261152 40 H 5.010738 8.509399 2.162125 9.980684 6.289786 41 H 5.753946 9.428465 2.144576 9.834627 5.507654 42 H 1.081207 6.935609 5.136565 8.211276 3.148889 43 H 7.604429 1.080658 9.816731 2.947157 8.462680 44 H 3.134862 8.476536 6.176540 8.514352 1.081457 45 H 8.991299 2.727279 11.337939 2.164772 9.417677 46 H 7.415169 4.039688 8.860230 2.146299 7.087181 47 H 10.741334 5.067266 13.189908 3.407412 10.788439 48 H 9.482371 5.898447 11.151843 3.408554 8.844629 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805788 6.137787 8.073124 7.516535 8.388708 33 H 5.719098 4.988108 6.826327 6.224634 7.048979 34 H 7.065587 6.527644 8.289589 7.834847 8.634466 35 H 6.234136 4.667598 7.172162 5.855007 7.014120 36 H 7.690407 6.348976 8.747337 7.589194 8.707669 37 H 6.521815 5.527149 7.615123 6.778789 7.731538 38 H 6.934455 5.295603 7.793348 6.371923 7.552344 39 H 8.799666 7.025524 9.687140 8.101323 9.380776 40 H 11.144430 10.244361 12.382241 11.575420 12.584808 41 H 11.211382 9.492092 12.146076 10.571778 11.859500 42 H 9.173959 8.553763 10.297356 9.747123 10.563089 43 H 2.916553 4.321334 4.252449 5.321098 5.296631 44 H 9.616426 8.197353 10.335520 9.023891 10.067148 45 H 1.084911 3.404010 2.129999 3.873921 3.387607 46 H 3.392540 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367514 3.256689 0.000000 34 H 9.997103 2.600971 1.779444 0.000000 35 H 8.255007 3.058773 4.260363 4.740988 0.000000 36 H 9.985864 2.497486 4.714732 4.522948 1.776257 37 H 9.039122 2.474507 4.855650 4.871220 1.774290 38 H 8.721169 4.031732 2.594633 3.460812 3.484218 39 H 10.529879 4.314587 4.524907 4.583842 3.535033 40 H 13.942534 4.492529 6.144224 4.648249 6.438456 41 H 13.004202 5.801147 6.596395 6.118807 5.549820 42 H 11.838006 4.892111 3.585242 2.543785 6.827031 43 H 6.630694 5.143460 4.655530 5.377448 5.921669 44 H 11.050450 6.955089 4.764703 5.186523 7.109866 45 H 4.579664 6.838767 5.894952 7.063955 6.708913 46 H 4.595678 5.569971 4.530224 6.041267 3.793520 47 H 2.674453 8.951062 7.700095 9.117673 8.197088 48 H 2.674571 8.045485 6.734188 8.373357 6.062955 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982287 4.816128 0.000000 39 H 3.159280 4.701265 2.408953 0.000000 40 H 4.934323 6.135757 6.047774 4.950143 0.000000 41 H 4.512601 6.280338 4.763750 2.499239 4.299101 42 H 6.393974 7.165543 4.506876 5.345155 4.649811 43 H 6.815474 5.597768 6.651919 8.332619 9.349354 44 H 7.243793 8.325525 3.662889 4.643136 7.105523 45 H 8.009764 6.750365 7.443865 9.299805 11.177975 46 H 5.506903 4.896136 4.412338 6.015867 9.493041 47 H 9.738032 8.537614 8.813758 10.741154 13.281960 48 H 7.827684 7.179595 6.477156 8.082388 11.921193 41 42 43 44 45 41 H 0.000000 42 H 6.218220 0.000000 43 H 10.473691 7.599117 0.000000 44 H 5.769830 4.166138 9.284369 0.000000 45 H 11.646926 9.189429 2.251013 10.062724 0.000000 46 H 8.477709 8.025160 4.793507 7.477998 4.296686 47 H 13.194817 11.094816 4.700244 11.246350 2.452404 48 H 10.519167 10.173875 6.343585 9.022653 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758349 0.0624459 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7999402055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3457 3300. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2821 2621. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000003138 -0.000002341 2 9 0.000000383 -0.000002345 -0.000000712 3 9 -0.000000379 0.000001435 0.000000251 4 8 -0.000000210 0.000001449 0.000000510 5 7 0.000000215 -0.000001017 0.000003296 6 7 0.000000240 -0.000000190 -0.000001489 7 7 -0.000000186 0.000000462 0.000004086 8 7 0.000000044 -0.000000973 0.000005300 9 7 -0.000000391 0.000002526 -0.000000606 10 6 0.000000000 -0.000000090 0.000000442 11 6 0.000000219 -0.000000354 -0.000001655 12 6 0.000000115 -0.000001347 0.000001344 13 6 -0.000000081 0.000000408 0.000000259 14 6 -0.000000103 0.000001096 -0.000002857 15 6 0.000000104 -0.000001187 -0.000001574 16 6 0.000000040 -0.000000935 0.000000250 17 6 -0.000000461 0.000002085 0.000000414 18 6 0.000000369 -0.000001217 -0.000001634 19 6 0.000000036 -0.000000452 -0.000000342 20 6 -0.000000701 0.000002337 0.000000648 21 6 0.000000188 -0.000002202 0.000004041 22 6 0.000000692 -0.000002897 -0.000002200 23 6 0.000000174 0.000001154 0.000000454 24 6 0.000000055 -0.000000469 -0.000001501 25 6 -0.000000416 0.000000279 0.000005508 26 6 0.000000240 -0.000001398 -0.000001806 27 6 -0.000000186 0.000001256 -0.000000853 28 6 0.000000141 -0.000000649 -0.000001449 29 6 -0.000000426 0.000002045 -0.000000848 30 6 -0.000000146 0.000001083 -0.000000986 31 6 -0.000000262 0.000001916 -0.000000950 32 1 0.000000340 -0.000001407 -0.000002099 33 1 0.000000212 -0.000001531 0.000001473 34 1 0.000000436 -0.000002570 0.000001040 35 1 -0.000000260 0.000002118 -0.000002543 36 1 -0.000000201 0.000001593 -0.000002885 37 1 0.000000042 0.000000731 -0.000004209 38 1 -0.000000339 0.000001698 0.000001940 39 1 -0.000000527 0.000003039 0.000000807 40 1 0.000000328 -0.000001497 -0.000000386 41 1 -0.000000639 0.000003672 0.000000910 42 1 0.000000355 -0.000003110 0.000003867 43 1 0.000000779 -0.000003926 -0.000002280 44 1 -0.000000467 0.000001188 0.000006449 45 1 0.000000550 -0.000002697 -0.000002095 46 1 -0.000000265 0.000002005 -0.000000850 47 1 0.000000315 -0.000001345 -0.000001708 48 1 -0.000000581 0.000003368 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006449 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000067 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 65 DE= 1.09D-11 DEPred=-4.55D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00028 0.00157 0.00322 0.00538 Eigenvalues --- 0.00557 0.00999 0.01298 0.01435 0.01515 Eigenvalues --- 0.01784 0.01836 0.01879 0.02050 0.02073 Eigenvalues --- 0.02135 0.02140 0.02153 0.02164 0.02180 Eigenvalues --- 0.02185 0.02202 0.02206 0.02217 0.02238 Eigenvalues --- 0.02251 0.02269 0.02277 0.02287 0.02345 Eigenvalues --- 0.02470 0.02518 0.02925 0.03816 0.04519 Eigenvalues --- 0.04796 0.04948 0.05145 0.05544 0.05623 Eigenvalues --- 0.05696 0.05890 0.06479 0.06759 0.06917 Eigenvalues --- 0.07360 0.08045 0.08524 0.09321 0.12341 Eigenvalues --- 0.13413 0.14456 0.14975 0.15460 0.15947 Eigenvalues --- 0.15967 0.15998 0.16002 0.16004 0.16013 Eigenvalues --- 0.16050 0.16083 0.16194 0.16774 0.16951 Eigenvalues --- 0.17755 0.18792 0.20207 0.21152 0.21862 Eigenvalues --- 0.22452 0.22752 0.23009 0.23679 0.23973 Eigenvalues --- 0.24137 0.24271 0.24478 0.24775 0.24913 Eigenvalues --- 0.25016 0.25355 0.25641 0.25949 0.26943 Eigenvalues --- 0.27380 0.28355 0.29333 0.30156 0.30819 Eigenvalues --- 0.32001 0.33052 0.34011 0.34456 0.34509 Eigenvalues --- 0.34546 0.34651 0.34897 0.35188 0.35320 Eigenvalues --- 0.35373 0.35409 0.35424 0.35485 0.35497 Eigenvalues --- 0.35601 0.35758 0.35797 0.35867 0.36037 Eigenvalues --- 0.37082 0.40876 0.41604 0.42509 0.42612 Eigenvalues --- 0.43159 0.43712 0.45251 0.45398 0.45574 Eigenvalues --- 0.46721 0.46919 0.47444 0.47643 0.47878 Eigenvalues --- 0.48329 0.48765 0.49160 0.51325 0.51644 Eigenvalues --- 0.53955 0.56071 0.56225 0.57838 0.61488 Eigenvalues --- 0.63011 0.65654 1.28251 Eigenvalue 1 is 1.66D-05 Eigenvector: D92 D91 D90 D89 D15 1 -0.49185 -0.48944 -0.45921 -0.45680 -0.10179 D13 D14 D5 D6 D7 1 -0.09885 -0.09630 0.08072 0.07898 0.07437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.25762658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36013 0.63987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011193 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00001 0.00001 3.30159 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00001 -0.00000 2.53071 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65378 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55023 R8 2.73647 -0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 -0.00000 -0.00000 0.00000 0.00000 2.53393 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00001 0.00000 2.94785 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89774 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06805 R22 2.06560 -0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 0.00000 -0.00001 -0.00001 1.86943 A3 2.09764 -0.00000 -0.00000 0.00001 0.00001 2.09765 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00001 -0.00001 1.90847 A14 1.92484 -0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 0.00000 0.00000 -0.00000 -0.00000 1.85535 A18 1.92021 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00001 0.00001 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00001 -0.00001 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 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0.00000 1.92691 A55 2.14393 0.00000 0.00000 -0.00000 -0.00000 2.14392 A56 2.21232 -0.00000 -0.00000 0.00000 0.00000 2.21232 A57 1.92221 -0.00000 -0.00000 0.00000 0.00000 1.92221 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 -0.00000 -0.00000 2.25429 A60 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12933 0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 0.00000 0.00000 2.12527 A64 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 0.00000 -0.00000 0.00000 0.00000 2.07277 A66 2.00205 -0.00000 -0.00000 0.00000 0.00000 2.00205 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 0.00000 -0.00000 0.00000 0.00000 2.15818 A69 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 0.00000 0.00000 2.10174 A71 2.07199 -0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-3.584578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750519 -1.702357 2.567345 2 9 0 -3.564877 -1.123668 1.733681 3 9 0 -6.998842 -1.094821 -1.439118 4 8 0 -0.862914 0.286127 -1.253076 5 7 0 -2.130348 2.033813 0.730911 6 7 0 1.549477 -1.022080 0.232271 7 7 0 -1.827317 2.736052 -0.380958 8 7 0 -3.508211 3.733364 0.739233 9 7 0 8.649943 0.932175 -1.676180 10 6 0 -1.553563 -0.210346 -0.135652 11 6 0 -0.885181 -1.562751 0.261414 12 6 0 -1.430518 0.801093 1.026819 13 6 0 -3.029086 -0.453257 -0.475049 14 6 0 -0.803289 -2.512722 -0.934614 15 6 0 0.478629 -1.383530 0.871212 16 6 0 -3.962366 -0.893991 0.463657 17 6 0 -3.506421 -0.242285 -1.770106 18 6 0 2.650071 -0.968137 1.057100 19 6 0 -5.297376 -1.116893 0.171778 20 6 0 -4.837824 -0.452466 -2.114324 21 6 0 -3.134113 2.638822 1.382388 22 6 0 2.402171 -1.305749 2.364576 23 6 0 -5.712283 -0.886724 -1.131052 24 6 0 3.945753 -0.567260 0.491182 25 6 0 -2.683472 3.743239 -0.332716 26 6 0 5.118710 -0.564459 1.260668 27 6 0 4.019782 -0.175182 -0.853182 28 6 0 6.328889 -0.179799 0.709241 29 6 0 5.225074 0.211120 -1.416318 30 6 0 6.388938 0.211477 -0.636094 31 6 0 7.635362 0.608717 -1.209576 32 1 0 -1.527625 -2.010111 1.026120 33 1 0 -0.372832 1.031099 1.179134 34 1 0 -1.846772 0.399881 1.950814 35 1 0 -0.147270 -2.099204 -1.702025 36 1 0 -1.794218 -2.673871 -1.366748 37 1 0 -0.404510 -3.479780 -0.617614 38 1 0 -1.062313 1.240195 -1.313506 39 1 0 -2.799429 0.089349 -2.522171 40 1 0 -5.985160 -1.457741 0.936376 41 1 0 -5.195995 -0.285648 -3.123879 42 1 0 -3.547546 2.257846 2.305935 43 1 0 3.084935 -1.341236 3.201473 44 1 0 -2.703826 4.507552 -1.097543 45 1 0 5.093573 -0.869253 2.301581 46 1 0 3.113736 -0.177474 -1.448511 47 1 0 7.230072 -0.182030 1.312949 48 1 0 5.271456 0.513724 -2.457076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433116 0.000000 3 F 8.744910 4.675426 0.000000 4 O 4.599223 4.267182 6.292158 0.000000 5 N 5.062692 3.610139 6.180584 2.932064 0.000000 6 N 2.560015 5.331150 8.710487 3.120463 4.809182 7 N 5.919223 4.731622 6.522267 2.773589 1.349526 8 N 7.143237 4.958114 6.343587 4.780202 2.187933 9 N 9.346076 12.847391 15.781298 9.544152 11.100557 10 C 3.852412 2.893777 5.668544 1.404322 2.473836 11 C 2.830605 3.088873 6.362988 2.390089 3.834858 12 C 3.660246 2.959703 6.378211 2.405262 1.448075 13 C 5.010172 2.369602 4.135215 2.417502 2.906473 14 C 3.915958 4.083582 6.375723 2.817540 5.020562 15 C 1.747124 4.142623 7.831574 3.016636 4.301706 16 C 5.224006 1.350448 3.589022 3.734495 3.464065 17 C 6.250346 3.613417 3.610177 2.744935 3.650929 18 C 2.535392 6.253601 9.967381 4.387613 5.654247 19 C 6.531351 2.332626 2.343174 4.864476 4.502182 20 C 7.396610 4.108291 2.353406 4.133665 4.648374 21 C 5.944773 3.803327 6.069360 4.199904 1.340896 22 C 1.710662 6.003069 10.143551 5.126622 5.862189 23 C 7.490742 3.588063 1.339195 4.990677 4.982640 24 C 3.975979 7.633017 11.126030 5.185940 6.613777 25 C 7.060960 5.360378 6.576730 4.014115 2.087914 26 C 4.699287 8.714421 12.425989 6.543869 7.718840 27 C 4.971955 8.069605 11.072449 4.920715 6.724069 28 C 6.073626 9.991344 13.530748 7.469257 8.744097 29 C 6.289086 9.432252 12.293499 6.090638 7.876232 30 C 6.761401 10.318763 13.475308 7.278434 8.818608 31 C 8.185796 11.709367 14.734812 8.504508 10.058105 32 H 2.767675 2.331699 6.070369 3.302920 4.099236 33 H 3.265092 3.890976 7.434971 2.590523 2.072487 34 H 3.397858 2.306563 6.345834 3.353480 2.058716 35 H 4.380757 4.943256 6.929787 2.530514 5.189759 36 H 4.785040 3.892431 5.439370 3.105130 5.164827 37 H 3.825870 4.589964 7.060320 3.846556 5.932684 38 H 5.196727 4.597393 6.380475 0.976554 2.439297 39 H 6.458755 4.491057 4.495590 2.323664 3.848526 40 H 6.934643 2.570034 2.608109 5.837138 5.205069 41 H 8.352133 5.192178 2.596813 4.754200 5.444033 42 H 5.850206 3.429637 6.097314 4.874576 2.130573 43 H 2.445817 6.813350 11.103079 6.170642 6.685343 44 H 7.995428 6.361436 7.067561 4.607991 3.129138 45 H 4.430216 8.680783 12.659788 7.032086 7.942281 46 H 4.902770 7.458250 10.154106 4.008350 6.094267 47 H 6.772703 10.844105 14.521332 8.502945 9.636711 48 H 7.112994 9.915860 12.417080 6.255550 8.201258 6 7 8 9 10 6 N 0.000000 7 N 5.089434 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607753 10.710021 12.708327 0.000000 10 C 3.228488 2.969239 4.487641 10.382202 0.000000 11 C 2.494140 4.447467 5.929370 10.044775 1.559934 12 C 3.582685 2.425562 3.605236 10.437388 1.545797 13 C 4.667665 3.409514 4.385411 11.822091 1.533416 14 C 3.019792 5.376318 7.009419 10.088649 2.549939 15 C 1.298309 4.884288 6.488059 8.866908 2.553417 16 C 5.518184 4.295232 4.657747 12.922233 2.574660 17 C 5.493605 3.690475 4.701337 12.213327 2.546785 18 C 1.376430 5.986320 7.754326 6.861521 4.434799 19 C 6.847776 5.214595 5.200780 14.217641 3.864256 20 C 6.828513 4.715332 5.237541 13.565731 3.841893 21 C 6.054832 2.196943 1.323487 12.293553 3.594488 22 C 2.313932 6.462405 7.935176 7.769856 4.806129 23 C 7.389867 5.364709 5.449873 14.487204 4.329349 24 C 2.452761 6.708266 8.609208 5.392139 5.546421 25 C 6.398854 1.322783 1.352540 11.753861 4.116596 26 C 3.742518 7.863562 9.652302 4.830589 6.826004 27 C 2.828047 6.548805 8.630364 4.831351 5.619453 28 C 4.876445 8.730087 10.586891 3.509132 7.927662 29 C 4.212914 7.561975 9.660376 3.509583 6.911415 30 C 5.069133 8.599153 10.594752 2.591008 7.969423 31 C 6.463468 9.734191 11.736290 1.162634 9.287655 32 H 3.327906 4.959409 6.082148 10.933542 2.142321 33 H 2.967720 2.730619 4.162493 9.464305 2.159624 34 H 4.063233 3.300792 3.916684 11.118428 2.193556 35 H 2.789381 5.286537 7.160622 9.304885 2.828245 36 H 4.057779 5.499103 6.958849 11.053498 2.764501 37 H 3.252792 6.380983 7.968904 10.127636 3.498829 38 H 3.785335 1.921579 4.051178 9.723904 1.932029 39 H 5.266423 3.540456 4.941454 11.511480 2.708777 40 H 7.579995 6.050696 5.755146 15.057336 4.726975 41 H 7.570169 5.291717 5.824492 13.974581 4.711951 42 H 6.406063 3.226029 2.152500 12.899356 4.003659 43 H 3.357924 7.320404 8.676622 7.741395 5.825030 44 H 7.101818 2.102374 2.149453 11.917475 4.950445 45 H 4.106826 8.251846 9.880066 5.631650 7.110463 46 H 2.446486 5.834579 7.995690 5.650906 4.848542 47 H 5.843177 9.665445 11.444220 3.491758 8.902331 48 H 4.841943 7.722797 9.882562 3.492717 7.245286 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523823 2.526741 0.000000 14 C 1.529587 3.901539 3.067046 0.000000 15 C 1.504644 2.905449 3.870645 2.485839 0.000000 16 C 3.155504 3.098502 1.395144 3.815130 4.486445 17 C 3.569538 3.636042 1.396256 3.627651 4.915244 18 C 3.672151 4.447729 5.904693 4.275321 2.218618 19 C 4.435570 4.400268 2.450293 4.834176 5.824306 20 C 4.743443 4.800826 2.441057 4.681223 6.168062 21 C 4.895661 2.530991 3.608609 6.110618 5.430702 22 C 3.911013 4.573607 6.187792 4.755672 2.436432 23 C 5.069210 5.083173 2.796030 5.175005 6.525586 24 C 4.937785 5.573471 7.042370 5.326455 3.582131 25 C 5.633859 3.474832 4.213109 6.560063 6.142645 26 C 6.167804 6.694162 8.331366 6.609468 4.727886 27 C 5.217886 5.847502 7.064477 5.360293 4.119878 28 C 7.359070 7.827605 9.436578 7.681976 5.975010 29 C 6.580017 7.114344 8.334179 6.632686 5.504947 30 C 7.540969 8.016035 9.442827 7.696656 6.304583 31 C 8.915085 9.339628 10.742336 9.001657 7.714762 32 H 1.094367 2.812880 2.632810 2.149828 2.107523 33 H 2.798708 1.093070 3.463426 4.148722 2.578805 34 H 2.762364 1.089956 2.830286 4.230580 3.123073 35 H 2.165037 4.183902 3.538287 1.090999 2.743262 36 H 2.170678 4.235187 2.692796 1.093000 3.440825 37 H 2.163038 4.699225 4.008561 1.093029 2.718602 38 H 3.219977 2.409462 2.727450 3.780878 3.745855 39 H 3.760602 3.869861 2.130228 3.643582 4.942680 40 H 5.145521 5.084808 3.426293 5.609401 6.464544 41 H 5.627994 5.708600 3.426352 5.389676 7.026198 42 H 5.085785 2.870553 3.918258 6.386738 5.614992 43 H 4.945183 5.450505 7.189337 5.796368 3.496389 44 H 6.480958 4.457810 5.010281 7.274808 6.979174 45 H 6.355213 6.854111 8.594203 6.924373 4.858822 46 H 4.564447 5.266412 6.225588 4.589179 3.712071 47 H 8.298762 8.720907 10.417333 8.661326 6.871733 48 H 7.043161 7.558873 8.588509 6.955559 6.135818 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.639427 6.813395 0.000000 19 C 1.384605 2.782692 7.997989 0.000000 20 C 2.758145 1.391150 8.148155 2.424647 0.000000 21 C 3.743106 4.286912 6.824423 4.500076 4.968471 22 C 6.655101 7.289583 1.372927 8.007937 8.556061 23 C 2.367565 2.385272 8.644282 1.386540 1.385670 24 C 7.914913 7.794480 1.469611 9.264963 9.162591 25 C 4.875826 4.315986 7.250885 5.541470 5.041757 26 C 9.121938 9.147801 2.509696 10.487407 10.513596 27 C 8.121910 7.582148 2.480738 9.420551 8.951232 28 C 10.318929 10.143194 3.778384 11.676345 11.521387 29 C 9.442702 8.750414 3.760197 10.724160 10.108881 30 C 10.468095 9.970457 4.270542 11.789281 11.343112 31 C 11.813769 11.188285 5.698897 13.120274 12.550899 32 H 2.736796 3.854831 4.305788 3.967211 4.821418 33 H 4.135533 4.487639 3.626262 5.466239 5.743170 34 H 2.891622 4.124567 4.784537 4.168002 5.118422 35 H 4.549470 3.838838 4.088667 5.567734 4.988290 36 H 3.349510 3.001157 5.341935 4.130781 3.841490 37 H 4.529215 4.629413 4.294587 5.490583 5.573064 38 H 4.015391 2.894804 4.927301 5.069289 4.214368 39 H 3.351798 1.084167 6.605037 3.866797 2.148245 40 H 2.152434 3.866074 8.649942 1.083436 3.410825 41 H 3.842179 2.165466 8.916677 3.400383 1.084119 42 H 3.674253 4.781888 7.097676 4.359517 5.343155 43 H 7.573646 8.328881 2.219604 8.915857 9.582157 44 H 5.761765 4.863892 7.955493 6.322346 5.494504 45 H 9.240596 9.535808 2.743942 10.609864 10.876884 46 H 7.364849 6.628281 2.667999 8.617114 7.984125 47 H 11.247171 11.170548 4.654013 12.614008 12.548047 48 H 9.786512 8.837115 4.627851 11.012265 10.161130 21 22 23 24 25 21 C 0.000000 22 C 6.868390 0.000000 23 C 5.039228 8.845302 0.000000 24 C 7.822897 2.537246 9.798539 0.000000 25 C 2.089113 7.657116 5.589955 7.950210 0.000000 26 C 8.853525 3.024518 11.096603 1.402835 9.053683 27 C 8.005910 3.774760 9.761997 1.402327 7.781935 28 C 9.896775 4.407608 12.201485 2.424255 9.884257 29 C 9.143440 4.956292 10.996018 2.425097 8.728984 30 C 10.032686 5.215392 12.161027 2.801132 9.740329 31 C 11.261492 6.620124 13.431387 4.229506 10.820002 32 H 4.931563 4.210806 4.840120 5.685582 6.023574 33 H 3.201681 3.816644 6.125745 4.655986 3.870459 34 H 2.644469 4.597161 5.108368 6.051382 4.134322 35 H 6.394038 4.864819 5.724115 4.889769 6.514712 36 H 6.130071 5.779638 4.312851 6.390381 6.560434 37 H 6.991998 4.636520 5.929588 5.351353 7.579369 38 H 3.676460 5.657983 5.116570 5.621789 3.139321 39 H 4.675191 7.272086 3.372335 7.416799 4.261229 40 H 5.010911 8.509417 2.162124 9.980691 6.289827 41 H 5.754157 9.428461 2.144576 9.834608 5.507749 42 H 1.081207 6.935545 5.136855 8.211217 3.148888 43 H 7.604373 1.080658 9.816741 2.947155 8.462677 44 H 3.134861 8.476553 6.176580 8.514380 1.081457 45 H 8.991459 2.727296 11.337981 2.164772 9.417910 46 H 7.414927 4.039673 8.860160 2.146297 7.086933 47 H 10.741432 5.067277 13.189932 3.407412 10.788619 48 H 9.482147 5.898441 11.151777 3.408554 8.844408 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789102 1.385309 2.426773 0.000000 30 C 2.411071 2.410298 1.402366 1.401189 0.000000 31 C 3.716448 3.716711 2.451630 2.451595 1.428375 32 H 6.805783 6.137789 8.073119 7.516536 8.388705 33 H 5.719220 4.988033 6.826429 6.224571 7.048998 34 H 7.065705 6.527598 8.289690 7.834807 8.634495 35 H 6.234063 4.667624 7.172095 5.855024 7.014091 36 H 7.690351 6.348999 8.747285 7.589209 8.707648 37 H 6.521732 5.527225 7.615056 6.778855 7.731536 38 H 6.934565 5.295552 7.793443 6.371876 7.552370 39 H 8.799674 7.025463 9.687139 8.101258 9.380741 40 H 11.144463 10.244332 12.382267 11.575388 12.584803 41 H 11.211383 9.492039 12.146067 10.571717 11.859464 42 H 9.173984 8.553601 10.297355 9.746954 10.562996 43 H 2.916564 4.321325 4.252457 5.321090 5.296629 44 H 9.616576 8.197232 10.335650 9.023769 10.067153 45 H 1.084910 3.404011 2.130000 3.873922 3.387607 46 H 3.392540 1.084131 3.872093 2.147042 3.396800 47 H 2.146354 3.872743 1.084712 3.409324 2.158964 48 H 3.873943 2.147966 3.409502 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788612 0.000000 33 H 8.367528 3.256672 0.000000 34 H 9.997127 2.600956 1.779445 0.000000 35 H 8.254981 3.058773 4.260370 4.740987 0.000000 36 H 9.985844 2.497492 4.714727 4.522933 1.776257 37 H 9.039124 2.474505 4.855649 4.871212 1.774291 38 H 8.721188 4.031730 2.594679 3.460821 3.484226 39 H 10.529840 4.314578 4.524923 4.583838 3.535018 40 H 13.942525 4.492526 6.144224 4.648236 6.438446 41 H 13.004160 5.801138 6.596412 6.118803 5.549800 42 H 11.837901 4.892183 3.585164 2.543772 6.827115 43 H 6.630691 5.143467 4.655532 5.377487 5.921651 44 H 11.050443 6.955093 4.764716 5.186519 7.109895 45 H 4.579663 6.838759 5.895151 7.064144 6.708806 46 H 4.595681 5.569972 4.530047 6.041141 3.793610 47 H 2.674449 8.951056 7.700243 9.117817 8.197000 48 H 2.674572 8.045489 6.734069 8.373268 6.063010 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982264 4.816132 0.000000 39 H 3.159246 4.701240 2.408919 0.000000 40 H 4.934303 6.135730 6.047747 4.950143 0.000000 41 H 4.512561 6.280300 4.763714 2.499240 4.299099 42 H 6.394105 7.165623 4.506923 5.345340 4.650079 43 H 6.815474 5.597769 6.651953 8.332611 9.349378 44 H 7.243803 8.325542 3.662899 4.643191 7.105539 45 H 8.009679 6.750220 7.444028 9.299838 11.178034 46 H 5.506968 4.896291 4.412188 6.015768 9.492981 47 H 9.737960 8.537510 8.813889 10.741168 13.282003 48 H 7.827728 7.179713 6.477047 8.082297 11.921141 41 42 43 44 45 41 H 0.000000 42 H 6.218490 0.000000 43 H 10.473688 7.599025 0.000000 44 H 5.769896 4.166138 9.284375 0.000000 45 H 11.646949 9.189544 2.251045 10.062977 0.000000 46 H 8.477629 8.024920 4.793487 7.477746 4.296685 47 H 13.194822 11.094867 4.700260 11.246555 2.452406 48 H 10.519085 10.173644 6.343574 9.022423 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480063 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0624460 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7963751892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000002 0.000004 -0.000004 Rot= 1.000000 0.000003 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3122 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2536 2083. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000002205 -0.000003537 2 9 0.000000127 -0.000002221 -0.000001143 3 9 -0.000001845 0.000001236 -0.000000119 4 8 -0.000000261 0.000001866 -0.000000187 5 7 0.000000139 0.000000903 0.000005800 6 7 0.000000688 -0.000000054 -0.000001784 7 7 0.000000244 0.000001290 0.000003862 8 7 0.000000636 -0.000000774 0.000005266 9 7 -0.000000752 0.000002205 0.000000182 10 6 -0.000000626 -0.000001877 0.000001710 11 6 0.000000110 0.000000811 -0.000002138 12 6 -0.000000360 -0.000002513 0.000000345 13 6 -0.000000182 0.000000647 -0.000000777 14 6 -0.000000210 0.000001208 -0.000002563 15 6 -0.000000191 -0.000002061 -0.000000321 16 6 0.000000991 -0.000001024 0.000001134 17 6 0.000000334 0.000002274 0.000001254 18 6 -0.000000137 -0.000000913 -0.000001892 19 6 -0.000001326 -0.000000510 -0.000001105 20 6 -0.000001436 0.000002219 0.000000354 21 6 -0.000000164 -0.000004671 0.000003345 22 6 0.000001269 -0.000003525 -0.000001619 23 6 0.000002323 0.000001378 0.000001332 24 6 0.000000185 -0.000000309 -0.000001713 25 6 -0.000000737 0.000000202 0.000004469 26 6 0.000000413 -0.000001589 -0.000001946 27 6 -0.000000459 0.000001216 0.000000144 28 6 -0.000000187 -0.000000364 -0.000002295 29 6 0.000000255 0.000002166 -0.000001066 30 6 -0.000000135 0.000000701 0.000000244 31 6 0.000000002 0.000002399 -0.000002629 32 1 0.000000456 -0.000001688 -0.000001994 33 1 0.000000224 -0.000001355 0.000001262 34 1 0.000000734 -0.000002308 0.000001409 35 1 -0.000000331 0.000002002 -0.000002600 36 1 -0.000000228 0.000001458 -0.000002978 37 1 0.000000156 0.000000616 -0.000004360 38 1 0.000000153 0.000001742 0.000001944 39 1 -0.000000773 0.000002994 0.000000739 40 1 0.000000545 -0.000001503 -0.000000223 41 1 -0.000000470 0.000003713 0.000000965 42 1 0.000000556 -0.000002659 0.000004101 43 1 0.000000898 -0.000003984 -0.000002192 44 1 -0.000000523 0.000001432 0.000006387 45 1 0.000000126 -0.000002646 -0.000001846 46 1 -0.000000160 0.000002137 -0.000001308 47 1 0.000000241 -0.000001330 -0.000001543 48 1 -0.000000679 0.000003268 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001643 RMS 0.000000329 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 35 36 37 38 39 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 63 64 65 66 DE= 3.41D-10 DEPred=-3.58D-11 R=-9.51D+00 Trust test=-9.51D+00 RLast= 5.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00109 0.00221 0.00260 0.00316 Eigenvalues --- 0.00556 0.00956 0.01106 0.01425 0.01516 Eigenvalues --- 0.01788 0.01821 0.01884 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02159 0.02170 0.02180 Eigenvalues --- 0.02190 0.02204 0.02209 0.02220 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02290 0.02397 Eigenvalues --- 0.02485 0.02518 0.02914 0.03841 0.04731 Eigenvalues --- 0.04823 0.04961 0.05261 0.05548 0.05597 Eigenvalues --- 0.05689 0.05898 0.06432 0.06765 0.06916 Eigenvalues --- 0.07437 0.08114 0.08554 0.09326 0.12207 Eigenvalues --- 0.13061 0.13637 0.14975 0.15617 0.15909 Eigenvalues --- 0.15963 0.15992 0.15999 0.16004 0.16014 Eigenvalues --- 0.16027 0.16057 0.16101 0.16647 0.16958 Eigenvalues --- 0.17839 0.18485 0.19551 0.21224 0.21854 Eigenvalues --- 0.22426 0.22595 0.23140 0.23566 0.23838 Eigenvalues --- 0.24122 0.24325 0.24409 0.24754 0.24906 Eigenvalues --- 0.24994 0.25199 0.25726 0.25892 0.26658 Eigenvalues --- 0.27515 0.28323 0.28882 0.29681 0.30766 Eigenvalues --- 0.31905 0.32604 0.33395 0.34451 0.34491 Eigenvalues --- 0.34546 0.34632 0.34767 0.35072 0.35314 Eigenvalues --- 0.35367 0.35409 0.35428 0.35442 0.35502 Eigenvalues --- 0.35597 0.35614 0.35845 0.35862 0.35983 Eigenvalues --- 0.36213 0.40988 0.41552 0.42466 0.42671 Eigenvalues --- 0.42819 0.43660 0.44472 0.45543 0.45631 Eigenvalues --- 0.46586 0.46837 0.47339 0.47571 0.47763 Eigenvalues --- 0.47996 0.48752 0.48961 0.49862 0.51359 Eigenvalues --- 0.52985 0.54289 0.56432 0.57131 0.61443 Eigenvalues --- 0.61836 0.65338 1.26222 Eigenvalue 1 is 3.18D-05 Eigenvector: D92 D91 D90 D89 D65 1 0.47953 0.47828 0.44632 0.44507 0.10360 D15 D14 D67 D66 D63 1 -0.10059 -0.10025 0.09675 0.09349 0.09326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.39600032D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09609 0.32964 0.57427 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30159 -0.00000 -0.00001 -0.00000 -0.00001 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R4 2.53071 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65378 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55023 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73647 0.00000 -0.00000 0.00000 -0.00000 2.73646 R9 2.53393 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94785 -0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89774 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 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-3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00039 D118 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13895 0.00000 0.00001 0.00000 0.00001 3.13896 D120 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D121 0.00098 -0.00000 -0.00000 -0.00000 -0.00001 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.932985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702383 2.567315 2 9 0 -3.564854 -1.123687 1.733690 3 9 0 -6.998862 -1.094725 -1.439065 4 8 0 -0.862916 0.286138 -1.253073 5 7 0 -2.130326 2.033801 0.730946 6 7 0 1.549484 -1.022087 0.232249 7 7 0 -1.827233 2.736096 -0.380873 8 7 0 -3.508333 3.733234 0.739162 9 7 0 8.649978 0.932139 -1.676157 10 6 0 -1.553556 -0.210349 -0.135646 11 6 0 -0.885175 -1.562760 0.261391 12 6 0 -1.430492 0.801079 1.026834 13 6 0 -3.029083 -0.453239 -0.475033 14 6 0 -0.803292 -2.512711 -0.934653 15 6 0 0.478638 -1.383549 0.871188 16 6 0 -3.962357 -0.893982 0.463676 17 6 0 -3.506432 -0.242227 -1.770078 18 6 0 2.650076 -0.968142 1.057081 19 6 0 -5.297374 -1.116860 0.171809 20 6 0 -4.837844 -0.452383 -2.114284 21 6 0 -3.134221 2.638700 1.382323 22 6 0 2.402179 -1.305774 2.364553 23 6 0 -5.712293 -0.886653 -1.131010 24 6 0 3.945758 -0.567257 0.491170 25 6 0 -2.683478 3.743210 -0.332696 26 6 0 5.118684 -0.564316 1.260704 27 6 0 4.019823 -0.175312 -0.853230 28 6 0 6.328868 -0.179663 0.709284 29 6 0 5.225122 0.210981 -1.416359 30 6 0 6.388956 0.211468 -0.636091 31 6 0 7.635386 0.608696 -1.209570 32 1 0 -1.527613 -2.010135 1.026094 33 1 0 -0.372805 1.031089 1.179128 34 1 0 -1.846725 0.399862 1.950836 35 1 0 -0.147287 -2.099177 -1.702067 36 1 0 -1.794226 -2.673859 -1.366776 37 1 0 -0.404502 -3.479771 -0.617676 38 1 0 -1.062267 1.240218 -1.313463 39 1 0 -2.799447 0.089417 -2.522144 40 1 0 -5.985152 -1.457714 0.936409 41 1 0 -5.196024 -0.285534 -3.123829 42 1 0 -3.547722 2.257669 2.305817 43 1 0 3.084943 -1.341280 3.201449 44 1 0 -2.703808 4.507549 -1.097498 45 1 0 5.093514 -0.868983 2.301653 46 1 0 3.113804 -0.177703 -1.448598 47 1 0 7.230026 -0.181784 1.313032 48 1 0 5.271531 0.513474 -2.457148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599215 4.267180 6.292154 0.000000 5 N 5.062671 3.610138 6.180555 2.932061 0.000000 6 N 2.560013 5.331145 8.710499 3.120467 4.809174 7 N 5.919185 4.731662 6.522323 2.773613 1.349528 8 N 7.143246 4.958020 6.343316 4.780136 2.187931 9 N 9.346074 12.847397 15.781337 9.544185 11.100575 10 C 3.852397 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390088 3.834858 12 C 3.660225 2.959708 6.378202 2.405261 1.448075 13 C 5.010159 2.369601 4.135215 2.417500 2.906462 14 C 3.915963 4.083585 6.375750 2.817535 5.020559 15 C 1.747120 4.142616 7.831582 3.016638 4.301702 16 C 5.223990 1.350447 3.589023 3.734494 3.464056 17 C 6.250339 3.613416 3.610179 2.744930 3.650903 18 C 2.535390 6.253587 9.967385 4.387612 5.654226 19 C 6.531339 2.332626 2.343174 4.864474 4.502165 20 C 7.396604 4.108291 2.353407 4.133660 4.648344 21 C 5.944785 3.803217 6.069113 4.199843 1.340895 22 C 1.710663 6.003052 10.143550 5.126621 5.862169 23 C 7.490732 3.588062 1.339197 4.990671 4.982612 24 C 3.975977 7.633006 11.126039 5.185944 6.613758 25 C 7.060944 5.360360 6.576641 4.014086 2.087915 26 C 4.699280 8.714382 12.425981 6.543843 7.718744 27 C 4.971958 8.069628 11.072485 4.920767 6.724145 28 C 6.073619 9.991313 13.530747 7.469242 8.744019 29 C 6.289088 9.432276 12.293541 6.090691 7.876307 30 C 6.761399 10.318762 13.475332 7.278454 8.818609 31 C 8.185795 11.709369 14.734840 8.504533 10.058114 32 H 2.767669 2.331702 6.070383 3.302922 4.099243 33 H 3.265089 3.890987 7.434961 2.590513 2.072482 34 H 3.397822 2.306582 6.345844 3.353482 2.058718 35 H 4.380769 4.943255 6.929803 2.530504 5.189750 36 H 4.785040 3.892435 5.439404 3.105133 5.164830 37 H 3.825881 4.589976 7.060361 3.846550 5.932683 38 H 5.196687 4.597405 6.380509 0.976553 2.439289 39 H 6.458750 4.491057 4.495591 2.323659 3.848499 40 H 6.934629 2.570033 2.608111 5.837135 5.205053 41 H 8.352129 5.192178 2.596815 4.754195 5.443998 42 H 5.850243 3.429460 6.096971 4.874507 2.130574 43 H 2.445817 6.813330 11.103075 6.170643 6.685326 44 H 7.995407 6.361434 7.067505 4.607970 3.129140 45 H 4.430200 8.680714 12.659758 7.032030 7.942112 46 H 4.902784 7.458306 10.154163 4.008452 6.094429 47 H 6.772692 10.844057 14.521320 8.502914 9.636588 48 H 7.112997 9.915903 12.417139 6.255631 8.201392 6 7 8 9 10 6 N 0.000000 7 N 5.089409 0.000000 8 N 6.960715 2.252745 0.000000 9 N 7.607761 10.709994 12.708439 0.000000 10 C 3.228487 2.969272 4.487571 10.382224 0.000000 11 C 2.494141 4.447487 5.929315 10.044787 1.559932 12 C 3.582675 2.425558 3.605234 10.437396 1.545798 13 C 4.667667 3.409570 4.385261 11.822117 1.533415 14 C 3.019798 5.376347 7.009332 10.088664 2.549937 15 C 1.298310 4.884277 6.488053 8.866915 2.553414 16 C 5.518185 4.295286 4.657592 12.922252 2.574658 17 C 5.493613 3.690530 4.701126 12.213364 2.546784 18 C 1.376430 5.986266 7.754354 6.861522 4.434791 19 C 6.847781 5.214652 5.200574 14.217665 3.864254 20 C 6.828524 4.715389 5.237284 13.565773 3.841892 21 C 6.054844 2.196944 1.323488 12.293657 3.594414 22 C 2.313933 6.462352 7.935215 7.769851 4.806120 23 C 7.389874 5.364766 5.449619 14.487237 4.329346 24 C 2.452762 6.708206 8.609251 5.392140 5.546417 25 C 6.398843 1.322783 1.352540 11.753903 4.116574 26 C 3.742520 7.863413 9.652273 4.830587 6.825970 27 C 2.828050 6.548853 8.630502 4.831356 5.619493 28 C 4.876449 8.729953 10.586887 3.509128 7.927639 29 C 4.212918 7.562020 9.660527 3.509588 6.911456 30 C 5.069138 8.599107 10.594833 2.591009 7.969434 31 C 6.463474 9.734153 11.736386 1.162633 9.287669 32 H 3.327905 4.959439 6.082094 10.933549 2.142321 33 H 2.967711 2.730570 4.162535 9.464304 2.159623 34 H 4.063215 3.300794 3.916691 11.118416 2.193561 35 H 2.789397 5.286552 7.160534 9.304914 2.828239 36 H 4.057787 5.499155 6.958734 11.053522 2.764504 37 H 3.252791 6.381006 7.968828 10.127633 3.498828 38 H 3.785300 1.921600 4.051127 9.723897 1.932036 39 H 5.266434 3.540501 4.941259 11.511525 2.708778 40 H 7.579997 6.050749 5.754953 15.057355 4.726972 41 H 7.570182 5.291768 5.824217 13.974629 4.711950 42 H 6.406091 3.226031 2.152499 12.899498 4.003568 43 H 3.357925 7.320348 8.676683 7.741388 5.825022 44 H 7.101803 2.102375 2.149452 11.917502 4.950434 45 H 4.106826 8.251623 9.879957 5.631647 7.110399 46 H 2.446493 5.834733 7.995901 5.650908 4.848625 47 H 5.843180 9.665261 11.444171 3.491753 8.902291 48 H 4.841946 7.722915 9.882776 3.492726 7.245351 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523827 2.526739 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905443 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815140 4.486443 17 C 3.569547 3.636032 1.396256 3.627671 4.915250 18 C 3.672150 4.447707 5.904689 4.275331 2.218617 19 C 4.435578 4.400265 2.450293 4.834194 5.824308 20 C 4.743454 4.800816 2.441057 4.681248 6.168070 21 C 4.895606 2.530991 3.608450 6.110535 5.430699 22 C 3.911013 4.573586 6.187784 4.755682 2.436432 23 C 5.069219 5.083164 2.796028 5.175028 6.525590 24 C 4.937787 5.573450 7.042369 5.326467 3.582132 25 C 5.633840 3.474828 4.213062 6.560031 6.142635 26 C 6.167806 6.694080 8.331340 6.609511 4.727885 27 C 5.217892 5.847556 7.064514 5.360271 4.119884 28 C 7.359075 7.827539 9.436562 7.682015 5.975011 29 C 6.580025 7.114395 8.334218 6.632670 5.504953 30 C 7.540977 8.016030 9.442841 7.696670 6.304588 31 C 8.915094 9.339629 10.742353 9.001669 7.714767 32 H 1.094368 2.812891 2.632816 2.149826 2.107522 33 H 2.798717 1.093070 3.463423 4.148724 2.578809 34 H 2.762370 1.089956 2.830300 4.230589 3.123060 35 H 2.165038 4.183898 3.538287 1.090998 2.743273 36 H 2.170678 4.235194 2.692811 1.093000 3.440828 37 H 2.163039 4.699228 4.008574 1.093030 2.718603 38 H 3.219971 2.409444 2.727476 3.780879 3.745829 39 H 3.760611 3.869850 2.130228 3.643601 4.942688 40 H 5.145527 5.084805 3.426292 5.609417 6.464544 41 H 5.628006 5.708587 3.426351 5.389703 7.026207 42 H 5.085717 2.870560 3.918053 6.386633 5.614998 43 H 4.945182 5.450487 7.189329 5.796375 3.496388 44 H 6.480945 4.457807 5.010258 7.274787 6.979163 45 H 6.355212 6.853972 8.594150 6.924439 4.858816 46 H 4.564458 5.266537 6.225658 4.589123 3.712085 47 H 8.298766 8.720809 10.417302 8.661380 6.871732 48 H 7.043169 7.558966 8.588569 6.955521 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639419 6.813396 0.000000 19 C 1.384605 2.782693 7.997986 0.000000 20 C 2.758146 1.391151 8.148159 2.424648 0.000000 21 C 3.742935 4.286714 6.824455 4.499866 4.968237 22 C 6.655089 7.289581 1.372928 8.007929 8.556061 23 C 2.367564 2.385271 8.644281 1.386539 1.385669 24 C 7.914909 7.794487 1.469611 9.264964 9.162601 25 C 4.875786 4.315905 7.250870 5.541413 5.041662 26 C 9.121909 9.147787 2.509694 10.487386 10.513587 27 C 8.121940 7.582190 2.480741 9.420582 8.951273 28 C 10.318909 10.143189 3.778383 11.676332 11.521387 29 C 9.442735 8.750460 3.760200 10.724195 10.108928 30 C 10.468103 9.970480 4.270543 11.789294 11.343138 31 C 11.813781 11.188313 5.698898 13.120291 12.550930 32 H 2.736802 3.854841 4.305786 3.967221 4.821430 33 H 4.135535 4.487624 3.626241 5.466238 5.743155 34 H 2.891639 4.124574 4.784501 4.168017 5.118429 35 H 4.549472 3.838846 4.088689 5.567742 4.988304 36 H 3.349523 3.001189 5.341945 4.130803 3.841527 37 H 4.529233 4.629437 4.294594 5.490613 5.573099 38 H 4.015414 2.894837 4.927253 5.069317 4.214403 39 H 3.351799 1.084167 6.605042 3.866798 2.148246 40 H 2.152434 3.866075 8.649936 1.083436 3.410826 41 H 3.842180 2.165465 8.916684 3.400383 1.084119 42 H 3.674005 4.781644 7.097739 4.359211 5.342855 43 H 7.573632 8.328879 2.219607 8.915846 9.582155 44 H 5.761749 4.863840 7.955468 6.322317 5.494442 45 H 9.240540 9.535769 2.743936 10.609818 10.876853 46 H 7.364910 6.628351 2.668008 8.617172 7.984190 47 H 11.247135 11.170530 4.654010 12.613980 12.548035 48 H 9.786564 8.837182 4.627853 11.012318 10.161195 21 22 23 24 25 21 C 0.000000 22 C 6.868433 0.000000 23 C 5.038989 8.845297 0.000000 24 C 7.822942 2.537244 9.798543 0.000000 25 C 2.089115 7.657107 5.589872 7.950198 0.000000 26 C 8.853505 3.024507 11.096588 1.402835 9.053587 27 C 8.006042 3.774764 9.762031 1.402326 7.782031 28 C 9.896778 4.407599 12.201479 2.424256 9.884181 29 C 9.143580 4.956294 10.996057 2.425097 8.729085 30 C 10.032764 5.215389 12.161046 2.801133 9.740344 31 C 11.261584 6.620121 13.431410 4.229507 10.820030 32 H 4.931506 4.210803 4.840130 5.685581 6.023563 33 H 3.201738 3.816633 6.125734 4.655962 3.870455 34 H 2.644476 4.597122 5.108377 6.051347 4.134326 35 H 6.393959 4.864840 5.724126 4.889795 6.514670 36 H 6.129960 5.779645 4.312881 6.390396 6.560402 37 H 6.991927 4.636531 5.929622 5.351360 7.579341 38 H 3.676412 5.657938 5.116602 5.621742 3.139299 39 H 4.675016 7.272089 3.372335 7.416810 4.261142 40 H 5.010714 8.509406 2.162125 9.980688 6.289777 41 H 5.753919 9.428463 2.144576 9.834622 5.507640 42 H 1.081207 6.935625 5.136528 8.211297 3.148889 43 H 7.604437 1.080658 9.816733 2.947155 8.462676 44 H 3.134862 8.476533 6.176530 8.514356 1.081457 45 H 8.991365 2.727275 11.337944 2.164770 9.417735 46 H 7.415124 4.039688 8.860219 2.146300 7.087121 47 H 10.741394 5.067263 13.189913 3.407412 10.788492 48 H 9.482341 5.898445 11.151834 3.408553 8.844584 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789100 1.385310 2.426771 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805784 6.137791 8.073122 7.516539 8.388709 33 H 5.719127 4.988091 6.826353 6.224621 7.048986 34 H 7.065610 6.527633 8.289609 7.834839 8.634473 35 H 6.234121 4.667610 7.172150 5.855018 7.014118 36 H 7.690393 6.348987 8.747326 7.589203 8.707668 37 H 6.521792 5.527168 7.615105 6.778806 7.731537 38 H 6.934467 5.295581 7.793359 6.371906 7.552343 39 H 8.799665 7.025510 9.687139 8.101311 9.380769 40 H 11.144438 10.244358 12.382249 11.575418 12.584811 41 H 11.211381 9.492081 12.146074 10.571767 11.859495 42 H 9.174010 8.553754 10.297405 9.747119 10.563112 43 H 2.916550 4.321331 4.252445 5.321093 5.296625 44 H 9.616460 8.197320 10.335553 9.023863 10.067153 45 H 1.084911 3.404009 2.130001 3.873920 3.387608 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367521 3.256692 0.000000 34 H 9.997110 2.600974 1.779444 0.000000 35 H 8.255006 3.058772 4.260364 4.740990 0.000000 36 H 9.985863 2.497486 4.714733 4.522949 1.776257 37 H 9.039121 2.474507 4.855653 4.871223 1.774290 38 H 8.721169 4.031732 2.594629 3.460812 3.484216 39 H 10.529873 4.314588 4.524903 4.583842 3.535028 40 H 13.942536 4.492534 6.144224 4.648250 6.438454 41 H 13.004196 5.801151 6.596392 6.118807 5.549816 42 H 11.838031 4.892105 3.585252 2.543787 6.827020 43 H 6.630688 5.143463 4.655527 5.377448 5.921671 44 H 11.050455 6.955090 4.764701 5.186524 7.109861 45 H 4.579666 6.838757 5.894996 7.063990 6.708886 46 H 4.595678 5.569978 4.530184 6.041240 3.793550 47 H 2.674452 8.951058 7.700131 9.117703 8.197070 48 H 2.674571 8.045491 6.734163 8.373338 6.062976 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982287 4.816127 0.000000 39 H 3.159278 4.701262 2.408951 0.000000 40 H 4.934321 6.135759 6.047773 4.950143 0.000000 41 H 4.512600 6.280338 4.763748 2.499239 4.299101 42 H 6.393955 7.165533 4.506870 5.345133 4.649776 43 H 6.815478 5.597775 6.651910 8.332613 9.349363 44 H 7.243788 8.325522 3.662888 4.643129 7.105516 45 H 8.009739 6.750325 7.443886 9.299805 11.177984 46 H 5.506928 4.896179 4.412294 6.015845 9.493034 47 H 9.738015 8.537586 8.813778 10.741156 13.281971 48 H 7.827703 7.179626 6.477127 8.082371 11.921188 41 42 43 44 45 41 H 0.000000 42 H 6.218187 0.000000 43 H 10.473689 7.599134 0.000000 44 H 5.769818 4.166138 9.284362 0.000000 45 H 11.646926 9.189501 2.251012 10.062781 0.000000 46 H 8.477693 8.025124 4.793504 7.477932 4.296686 47 H 13.194818 11.094882 4.700240 11.246402 2.452406 48 H 10.519153 10.173853 6.343579 9.022600 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758357 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8005116689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2624 2174. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003281 -0.000002045 2 9 0.000000462 -0.000002387 -0.000000513 3 9 -0.000000368 0.000001420 0.000000234 4 8 -0.000000238 0.000001640 0.000000663 5 7 -0.000000043 -0.000001019 0.000003048 6 7 -0.000000032 -0.000000087 -0.000001428 7 7 -0.000000209 0.000000311 0.000004020 8 7 -0.000000175 -0.000001091 0.000005640 9 7 -0.000000363 0.000002551 -0.000000653 10 6 -0.000000076 0.000000062 0.000000114 11 6 0.000000114 -0.000000319 -0.000001492 12 6 0.000000236 -0.000001527 0.000001462 13 6 -0.000000183 0.000000313 0.000000493 14 6 -0.000000105 0.000001088 -0.000002840 15 6 0.000000321 -0.000001059 -0.000001986 16 6 0.000000250 -0.000000730 -0.000000297 17 6 -0.000000491 0.000002038 0.000000463 18 6 0.000000563 -0.000001357 -0.000001657 19 6 -0.000000064 -0.000000531 -0.000000219 20 6 -0.000000379 0.000002444 0.000000567 21 6 0.000000276 -0.000001969 0.000004269 22 6 0.000000314 -0.000002837 -0.000002213 23 6 -0.000000076 0.000001106 0.000000486 24 6 -0.000000033 -0.000000515 -0.000001478 25 6 -0.000000096 0.000000217 0.000005348 26 6 0.000000346 -0.000001343 -0.000001668 27 6 -0.000000110 0.000001286 -0.000001065 28 6 0.000000209 -0.000000651 -0.000001325 29 6 -0.000000483 0.000002033 -0.000000963 30 6 -0.000000191 0.000001091 -0.000001024 31 6 -0.000000282 0.000001881 -0.000000866 32 1 0.000000314 -0.000001338 -0.000002107 33 1 0.000000206 -0.000001504 0.000001521 34 1 0.000000448 -0.000002558 0.000001000 35 1 -0.000000263 0.000002082 -0.000002562 36 1 -0.000000131 0.000001582 -0.000002865 37 1 0.000000044 0.000000740 -0.000004207 38 1 -0.000000234 0.000001597 0.000001919 39 1 -0.000000670 0.000002997 0.000000852 40 1 0.000000307 -0.000001506 -0.000000356 41 1 -0.000000680 0.000003665 0.000000878 42 1 0.000000428 -0.000003135 0.000003751 43 1 0.000000726 -0.000003909 -0.000002224 44 1 -0.000000485 0.000001219 0.000006411 45 1 0.000000734 -0.000002673 -0.000002147 46 1 -0.000000290 0.000001955 -0.000000809 47 1 0.000000282 -0.000001349 -0.000001676 48 1 -0.000000598 0.000003358 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000066 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 67 DE= -3.82D-10 DEPred=-3.93D-10 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00160 0.00271 0.00322 0.00333 Eigenvalues --- 0.00539 0.00943 0.01119 0.01417 0.01513 Eigenvalues --- 0.01793 0.01857 0.01879 0.02062 0.02073 Eigenvalues --- 0.02136 0.02142 0.02160 0.02170 0.02181 Eigenvalues --- 0.02189 0.02205 0.02207 0.02219 0.02238 Eigenvalues --- 0.02250 0.02269 0.02277 0.02291 0.02402 Eigenvalues --- 0.02477 0.02517 0.02921 0.03817 0.04750 Eigenvalues --- 0.04841 0.04947 0.05250 0.05548 0.05605 Eigenvalues --- 0.05686 0.05884 0.06360 0.06769 0.07101 Eigenvalues --- 0.07450 0.08081 0.08716 0.09289 0.12337 Eigenvalues --- 0.13280 0.14274 0.14802 0.15633 0.15941 Eigenvalues --- 0.15961 0.15997 0.15998 0.16004 0.16010 Eigenvalues --- 0.16024 0.16060 0.16110 0.16761 0.16951 Eigenvalues --- 0.17837 0.18278 0.19989 0.21228 0.21913 Eigenvalues --- 0.22459 0.22652 0.23015 0.23514 0.24046 Eigenvalues --- 0.24147 0.24288 0.24653 0.24761 0.24886 Eigenvalues --- 0.24984 0.25346 0.25727 0.25964 0.26617 Eigenvalues --- 0.27361 0.28266 0.29054 0.29794 0.30732 Eigenvalues --- 0.31984 0.32737 0.33591 0.34454 0.34499 Eigenvalues --- 0.34547 0.34610 0.34789 0.35091 0.35292 Eigenvalues --- 0.35381 0.35409 0.35416 0.35439 0.35502 Eigenvalues --- 0.35596 0.35622 0.35786 0.35882 0.35976 Eigenvalues --- 0.36290 0.40860 0.41536 0.42515 0.42746 Eigenvalues --- 0.42829 0.43810 0.44815 0.45235 0.45591 Eigenvalues --- 0.46531 0.46841 0.47412 0.47499 0.47770 Eigenvalues --- 0.48038 0.48566 0.49012 0.49772 0.51277 Eigenvalues --- 0.52935 0.54133 0.56395 0.57224 0.61416 Eigenvalues --- 0.62008 0.65660 1.26419 Eigenvalue 1 is 2.77D-05 Eigenvector: D91 D92 D89 D90 D86 1 0.50692 0.50516 0.47618 0.47442 0.06305 D104 D102 D4 D111 D66 1 0.06281 0.06106 -0.05252 -0.04851 -0.03352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.74367058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90259 0.09741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00000 0.00000 1.86944 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 -0.00000 0.00000 0.00000 2.27391 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96953 -0.00000 0.00000 -0.00000 0.00000 1.96953 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 -0.00000 0.00000 2.14696 A28 2.10635 0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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A73 2.07342 -0.00000 -0.00000 0.00000 -0.00000 2.07342 A74 2.09959 -0.00000 0.00000 -0.00000 0.00000 2.09959 A75 2.09102 -0.00000 -0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 -0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A80 2.09280 0.00000 -0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A82 2.09454 -0.00000 -0.00000 0.00000 -0.00000 2.09454 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D1 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D4 3.13642 -0.00000 -0.00000 -0.00002 -0.00002 3.13640 D5 -2.80975 0.00000 -0.00001 0.00002 0.00001 -2.80973 D6 -0.72974 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0.00000 0.00000 0.00000 0.00508 D25 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D26 0.00789 -0.00000 -0.00000 0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 -0.00000 -0.00000 -0.00000 -0.92267 D31 1.24537 -0.00000 -0.00000 0.00000 -0.00000 1.24537 D32 -2.98937 -0.00000 -0.00000 0.00000 -0.00000 -2.98937 D33 -2.99324 0.00000 -0.00000 0.00000 -0.00000 -2.99324 D34 -0.82519 0.00000 -0.00000 0.00000 -0.00000 -0.82519 D35 1.22325 0.00000 -0.00000 0.00000 -0.00000 1.22325 D36 1.17386 0.00000 -0.00000 0.00000 0.00000 1.17386 D37 -2.94128 0.00000 -0.00000 0.00000 0.00000 -2.94128 D38 -0.89284 0.00000 -0.00000 0.00000 0.00000 -0.89284 D39 1.16710 0.00000 -0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 0.00000 -0.00000 0.00000 -0.00000 -0.91740 D41 -3.01838 0.00000 -0.00000 0.00000 -0.00000 -3.01838 D42 -3.06479 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.11738 D61 1.06332 -0.00000 0.00000 -0.00001 -0.00001 1.06331 D62 -1.02558 -0.00000 0.00000 -0.00001 -0.00001 -1.02559 D63 1.92296 -0.00000 0.00000 0.00001 0.00002 1.92298 D64 -1.24651 -0.00000 0.00000 0.00001 0.00001 -1.24650 D65 -2.18050 0.00000 0.00000 0.00001 0.00002 -2.18048 D66 0.93322 0.00000 -0.00000 0.00001 0.00001 0.93323 D67 -0.11507 0.00000 0.00000 0.00001 0.00002 -0.11505 D68 2.99864 0.00000 0.00000 0.00001 0.00001 2.99866 D69 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D71 3.13605 -0.00000 -0.00000 0.00000 0.00000 3.13605 D72 -0.00469 0.00000 -0.00000 0.00000 0.00000 -0.00469 D73 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D74 0.00814 -0.00000 -0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 0.00000 0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 0.00000 0.00000 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0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00001 -0.00001 3.13895 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00001 -0.00186 D121 0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000628 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.594506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702370 2.567337 2 9 0 -3.564853 -1.123656 1.733705 3 9 0 -6.998863 -1.094749 -1.439048 4 8 0 -0.862912 0.286110 -1.253084 5 7 0 -2.130314 2.033810 0.730905 6 7 0 1.549481 -1.022087 0.232266 7 7 0 -1.827211 2.736087 -0.380922 8 7 0 -3.508314 3.733249 0.739087 9 7 0 8.649955 0.932196 -1.676149 10 6 0 -1.553554 -0.210357 -0.135648 11 6 0 -0.885178 -1.562762 0.261414 12 6 0 -1.430487 0.801090 1.026815 13 6 0 -3.029083 -0.453249 -0.475031 14 6 0 -0.803297 -2.512737 -0.934612 15 6 0 0.478635 -1.383544 0.871208 16 6 0 -3.962356 -0.893974 0.463687 17 6 0 -3.506433 -0.242259 -1.770079 18 6 0 2.650075 -0.968144 1.057095 19 6 0 -5.297374 -1.116856 0.171824 20 6 0 -4.837845 -0.452420 -2.114280 21 6 0 -3.134210 2.638723 1.382267 22 6 0 2.402179 -1.305765 2.364570 23 6 0 -5.712294 -0.886672 -1.130998 24 6 0 3.945754 -0.567258 0.491180 25 6 0 -2.683452 3.743205 -0.332766 26 6 0 5.118715 -0.564489 1.260660 27 6 0 4.019780 -0.175136 -0.853171 28 6 0 6.328894 -0.179821 0.709240 29 6 0 5.225074 0.211172 -1.416301 30 6 0 6.388942 0.211494 -0.636084 31 6 0 7.635367 0.608738 -1.209563 32 1 0 -1.527618 -2.010120 1.026124 33 1 0 -0.372798 1.031097 1.179106 34 1 0 -1.846722 0.399889 1.950823 35 1 0 -0.147294 -2.099216 -1.702036 36 1 0 -1.794232 -2.673895 -1.366730 37 1 0 -0.404505 -3.479790 -0.617617 38 1 0 -1.062249 1.240192 -1.313484 39 1 0 -2.799448 0.089372 -2.522151 40 1 0 -5.985151 -1.457696 0.936432 41 1 0 -5.196026 -0.285588 -3.123828 42 1 0 -3.547718 2.257709 2.305765 43 1 0 3.084943 -1.341252 3.201466 44 1 0 -2.703775 4.507532 -1.097580 45 1 0 5.093578 -0.869314 2.301564 46 1 0 3.113735 -0.177400 -1.448500 47 1 0 7.230079 -0.182077 1.312947 48 1 0 5.271452 0.513806 -2.457051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744905 4.675427 0.000000 4 O 4.599223 4.267180 6.292157 0.000000 5 N 5.062683 3.610139 6.180562 2.932060 0.000000 6 N 2.560014 5.331139 8.710496 3.120462 4.809161 7 N 5.919194 4.731666 6.522340 2.773612 1.349527 8 N 7.143261 4.958023 6.343325 4.780132 2.187931 9 N 9.346073 12.847380 15.781325 9.544164 11.100526 10 C 3.852405 2.893773 5.668544 1.404324 2.473833 11 C 2.830601 3.088869 6.362999 2.390089 3.834855 12 C 3.660237 2.959706 6.378205 2.405261 1.448075 13 C 5.010165 2.369601 4.135215 2.417501 2.906463 14 C 3.915956 4.083583 6.375749 2.817538 5.020559 15 C 1.747120 4.142612 7.831581 3.016638 4.301698 16 C 5.223994 1.350447 3.589023 3.734495 3.464059 17 C 6.250345 3.613416 3.610179 2.744933 3.650907 18 C 2.535390 6.253584 9.967384 4.387614 5.654223 19 C 6.531341 2.332626 2.343174 4.864476 4.502170 20 C 7.396608 4.108291 2.353407 4.133663 4.648348 21 C 5.944801 3.803217 6.069117 4.199840 1.340895 22 C 1.710663 6.003051 10.143551 5.126627 5.862176 23 C 7.490734 3.588062 1.339197 4.990674 4.982618 24 C 3.975977 7.632999 11.126036 5.185939 6.613746 25 C 7.060955 5.360365 6.576658 4.014082 2.087915 26 C 4.699282 8.714402 12.425993 6.543874 7.718822 27 C 4.971955 8.069589 11.072462 4.920707 6.724016 28 C 6.073621 9.991326 13.530756 7.469263 8.744074 29 C 6.289085 9.432238 12.293517 6.090634 7.876181 30 C 6.761398 10.318748 13.475323 7.278437 8.818572 31 C 8.185794 11.709353 14.734830 8.504513 10.058070 32 H 2.767669 2.331698 6.070379 3.302922 4.099240 33 H 3.265101 3.890984 7.434964 2.590515 2.072481 34 H 3.397835 2.306579 6.345844 3.353482 2.058718 35 H 4.380767 4.943252 6.929798 2.530503 5.189747 36 H 4.785033 3.892433 5.439404 3.105141 5.164834 37 H 3.825866 4.589976 7.060363 3.846551 5.932682 38 H 5.196691 4.597408 6.380525 0.976553 2.439287 39 H 6.458758 4.491057 4.495591 2.323663 3.848501 40 H 6.934628 2.570032 2.608113 5.837137 5.205057 41 H 8.352133 5.192178 2.596814 4.754198 5.444003 42 H 5.850260 3.429457 6.096967 4.874504 2.130574 43 H 2.445818 6.813330 11.103075 6.170647 6.685329 44 H 7.995417 6.361439 7.067526 4.607967 3.129140 45 H 4.430205 8.680759 12.659784 7.032091 7.942274 46 H 4.902778 7.458241 10.154124 4.008335 6.094203 47 H 6.772695 10.844085 14.521338 8.502954 9.636695 48 H 7.112994 9.915846 12.417102 6.255542 8.201196 6 7 8 9 10 6 N 0.000000 7 N 5.089392 0.000000 8 N 6.960702 2.252745 0.000000 9 N 7.607760 10.709932 12.708374 0.000000 10 C 3.228481 2.969272 4.487569 10.382205 0.000000 11 C 2.494141 4.447485 5.929312 10.044786 1.559931 12 C 3.582665 2.425557 3.605234 10.437361 1.545797 13 C 4.667664 3.409577 4.385260 11.822101 1.533415 14 C 3.019802 5.376348 7.009331 10.088678 2.549938 15 C 1.298310 4.884272 6.488049 8.866913 2.553413 16 C 5.518180 4.295294 4.657595 12.922236 2.574658 17 C 5.493612 3.690540 4.701126 12.213351 2.546785 18 C 1.376430 5.986259 7.754352 6.861521 4.434791 19 C 6.847777 5.214664 5.200580 14.217651 3.864255 20 C 6.828523 4.715402 5.237287 13.565761 3.841893 21 C 6.054832 2.196944 1.323488 12.293604 3.594412 22 C 2.313933 6.462354 7.935224 7.769851 4.806125 23 C 7.389871 5.364780 5.449625 14.487225 4.329347 24 C 2.452761 6.708187 8.609236 5.392140 5.546412 25 C 6.398827 1.322783 1.352540 11.753832 4.116573 26 C 3.742516 7.863490 9.652369 4.830587 6.825999 27 C 2.828052 6.548705 8.630351 4.831356 5.619442 28 C 4.876445 8.730007 10.586958 3.509128 7.927658 29 C 4.212919 7.561873 9.660372 3.509588 6.911407 30 C 5.069136 8.599061 10.594788 2.591009 7.969419 31 C 6.463472 9.734097 11.736330 1.162633 9.287652 32 H 3.327906 4.959437 6.082091 10.933549 2.142321 33 H 2.967697 2.730566 4.162535 9.464266 2.159623 34 H 4.063206 3.300793 3.916692 11.118385 2.193561 35 H 2.789404 5.286550 7.160529 9.304930 2.828237 36 H 4.057791 5.499164 6.958738 11.053537 2.764509 37 H 3.252793 6.381006 7.968827 10.127653 3.498829 38 H 3.785285 1.921598 4.051125 9.723852 1.932037 39 H 5.266435 3.540510 4.941255 11.511512 2.708779 40 H 7.579992 6.050760 5.754961 15.057340 4.726971 41 H 7.570182 5.291783 5.824219 13.974619 4.711951 42 H 6.406082 3.226031 2.152499 12.899452 4.003565 43 H 3.357925 7.320345 8.676687 7.741386 5.825025 44 H 7.101785 2.102375 2.149452 11.917423 4.950433 45 H 4.106819 8.251786 9.880155 5.631648 7.110457 46 H 2.446500 5.834473 7.995639 5.650908 4.848531 47 H 5.843175 9.665370 11.444308 3.491753 8.902328 48 H 4.841948 7.722685 9.882530 3.492727 7.245277 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067055 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155506 3.098502 1.395144 3.815139 4.486441 17 C 3.569548 3.636034 1.396256 3.627673 4.915251 18 C 3.672150 4.447706 5.904689 4.275329 2.218617 19 C 4.435576 4.400266 2.450294 4.834192 5.824306 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895604 2.530991 3.608448 6.110534 5.430696 22 C 3.911013 4.573593 6.187788 4.755677 2.436432 23 C 5.069217 5.083165 2.796028 5.175027 6.525589 24 C 4.937786 5.573442 7.042366 5.326468 3.582131 25 C 5.633837 3.474827 4.213066 6.560031 6.142630 26 C 6.167801 6.694142 8.331363 6.609472 4.727882 27 C 5.217894 5.847458 7.064475 5.360325 4.119883 28 C 7.359070 7.827582 9.436578 7.681986 5.975008 29 C 6.580026 7.114303 8.334179 6.632719 5.504952 30 C 7.540975 8.016004 9.442829 7.696678 6.304586 31 C 8.915092 9.339598 10.742339 9.001681 7.714766 32 H 1.094368 2.812888 2.632814 2.149826 2.107522 33 H 2.798714 1.093070 3.463423 4.148722 2.578804 34 H 2.762366 1.089956 2.830298 4.230586 3.123057 35 H 2.165038 4.183896 3.538284 1.090999 2.743275 36 H 2.170679 4.235196 2.692815 1.093000 3.440827 37 H 2.163039 4.699226 4.008577 1.093030 2.718599 38 H 3.219970 2.409442 2.727486 3.780882 3.745823 39 H 3.760613 3.869852 2.130228 3.643606 4.942691 40 H 5.145523 5.084805 3.426292 5.609414 6.464540 41 H 5.628006 5.708589 3.426351 5.389705 7.026208 42 H 5.085714 2.870561 3.918048 6.386630 5.614997 43 H 4.945183 5.450490 7.189332 5.796373 3.496389 44 H 6.480943 4.457806 5.010263 7.274788 6.979157 45 H 6.355203 6.854098 8.594196 6.924364 4.858812 46 H 4.564464 5.266363 6.225588 4.589228 3.712085 47 H 8.298759 8.720888 10.417332 8.661330 6.871729 48 H 7.043173 7.558825 8.588509 6.955599 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424647 0.000000 21 C 3.742935 4.286712 6.824454 4.499869 4.968237 22 C 6.655091 7.289585 1.372928 8.007929 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914904 7.794486 1.469611 9.264959 9.162599 25 C 4.875793 4.315911 7.250864 5.541425 5.041673 26 C 9.121928 9.147808 2.509694 10.487401 10.513604 27 C 8.121905 7.582157 2.480740 9.420552 8.951245 28 C 10.318922 10.143204 3.778382 11.676342 11.521399 29 C 9.442699 8.750426 3.760199 10.724164 10.108900 30 C 10.468091 9.970470 4.270542 11.789284 11.343129 31 C 11.813767 11.188301 5.698898 13.120278 12.550920 32 H 2.736799 3.854840 4.305786 3.967217 4.821428 33 H 4.135535 4.487627 3.626239 5.466239 5.743158 34 H 2.891637 4.124574 4.784500 4.168016 5.118429 35 H 4.549468 3.838845 4.088691 5.567738 4.988301 36 H 3.349523 3.001195 5.341944 4.130802 3.841531 37 H 4.529235 4.629442 4.294587 5.490614 5.573103 38 H 4.015423 2.894853 4.927244 5.069329 4.214419 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649933 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674001 4.781637 7.097742 4.359207 5.342848 43 H 7.573633 8.328882 2.219606 8.915847 9.582158 44 H 5.761757 4.863849 7.955461 6.322332 5.494456 45 H 9.240581 9.535809 2.743935 10.609851 10.876885 46 H 7.364849 6.628290 2.668007 8.617121 7.984141 47 H 11.247162 11.170558 4.654010 12.614003 12.548058 48 H 9.786510 8.837128 4.627852 11.012272 10.161150 21 22 23 24 25 21 C 0.000000 22 C 6.868443 0.000000 23 C 5.038991 8.845299 0.000000 24 C 7.822931 2.537244 9.798540 0.000000 25 C 2.089115 7.657111 5.589886 7.950179 0.000000 26 C 8.853594 3.024512 11.096603 1.402834 9.053676 27 C 8.005908 3.774759 9.762005 1.402326 7.781872 28 C 9.896843 4.407603 12.201489 2.424255 9.884245 29 C 9.143447 4.956290 10.996030 2.425096 8.728922 30 C 10.032727 5.215388 12.161037 2.801132 9.740293 31 C 11.261537 6.620121 13.431399 4.229507 10.819967 32 H 4.931503 4.210802 4.840127 5.685581 6.023561 33 H 3.201739 3.816641 6.125736 4.655951 3.870453 34 H 2.644477 4.597129 5.108377 6.051340 4.134326 35 H 6.393955 4.864839 5.724122 4.889800 6.514667 36 H 6.129962 5.779640 4.312882 6.390398 6.560409 37 H 6.991926 4.636518 5.929625 5.351358 7.579340 38 H 3.676410 5.657936 5.116617 5.621724 3.139296 39 H 4.675013 7.272095 3.372335 7.416811 4.261145 40 H 5.010717 8.509404 2.162125 9.980682 6.289789 41 H 5.753918 9.428467 2.144576 9.834621 5.507652 42 H 1.081207 6.935638 5.136522 8.211290 3.148889 43 H 7.604443 1.080658 9.816734 2.947154 8.462676 44 H 3.134862 8.476536 6.176547 8.514334 1.081457 45 H 8.991548 2.727286 11.337974 2.164770 9.417920 46 H 7.414891 4.039680 8.860173 2.146300 7.086846 47 H 10.741518 5.067268 13.189934 3.407412 10.788620 48 H 9.482130 5.898440 11.151791 3.408553 8.844326 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410299 1.402365 1.401189 0.000000 31 C 3.716450 3.716712 2.451632 2.451594 1.428376 32 H 6.805777 6.137796 8.073116 7.516543 8.388708 33 H 5.719201 4.987975 6.826403 6.224515 7.048957 34 H 7.065667 6.527547 8.289649 7.834758 8.634450 35 H 6.234085 4.667672 7.172123 5.855072 7.014130 36 H 7.690358 6.349037 8.747299 7.589250 8.707677 37 H 6.521722 5.527252 7.615052 6.778882 7.731548 38 H 6.934509 5.295475 7.793385 6.371804 7.552307 39 H 8.799688 7.025477 9.687156 8.101277 9.380761 40 H 11.144450 10.244329 12.382257 11.575388 12.584799 41 H 11.211396 9.492058 12.146085 10.571742 11.859488 42 H 9.174100 8.553633 10.297471 9.746998 10.563081 43 H 2.916559 4.321323 4.252450 5.321086 5.296623 44 H 9.616551 8.197152 10.335618 9.023687 10.067096 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872093 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367487 3.256688 0.000000 34 H 9.997083 2.600969 1.779444 0.000000 35 H 8.255020 3.058773 4.260363 4.740987 0.000000 36 H 9.985876 2.497485 4.714735 4.522948 1.776257 37 H 9.039137 2.474510 4.855649 4.871220 1.774290 38 H 8.721127 4.031732 2.594623 3.460810 3.484216 39 H 10.529862 4.314589 4.524907 4.583842 3.535028 40 H 13.942523 4.492529 6.144224 4.648248 6.438449 41 H 13.004187 5.801149 6.596395 6.118807 5.549814 42 H 11.837991 4.892101 3.585255 2.543789 6.827016 43 H 6.630686 5.143463 4.655529 5.377453 5.921672 44 H 11.050384 6.955088 4.764698 5.186524 7.109858 45 H 4.579667 6.838744 5.895146 7.064110 6.708816 46 H 4.595679 5.569989 4.529977 6.041091 3.793674 47 H 2.674453 8.951049 7.700224 9.117779 8.197023 48 H 2.674571 8.045500 6.734002 8.373215 6.063064 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982299 4.816128 0.000000 39 H 3.159288 4.701268 2.408967 0.000000 40 H 4.934318 6.135759 6.047783 4.950143 0.000000 41 H 4.512606 6.280342 4.763765 2.499239 4.299101 42 H 6.393954 7.165532 4.506868 5.345126 4.649772 43 H 6.815475 5.597766 6.651904 8.332619 9.349360 44 H 7.243797 8.325522 3.662886 4.643134 7.105531 45 H 8.009670 6.750194 7.443977 9.299848 11.178014 46 H 5.507023 4.896340 4.412101 6.015781 9.492985 47 H 9.737968 8.537497 8.813836 10.741186 13.281990 48 H 7.827779 7.179750 6.476971 8.082315 11.921143 41 42 43 44 45 41 H 0.000000 42 H 6.218180 0.000000 43 H 10.473692 7.599144 0.000000 44 H 5.769834 4.166138 9.284359 0.000000 45 H 11.646955 9.189683 2.251036 10.062970 0.000000 46 H 8.477650 8.024912 4.793492 7.477644 4.296685 47 H 13.194839 11.095006 4.700250 11.246534 2.452407 48 H 10.519112 10.173661 6.343570 9.022320 4.958737 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480058 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0624462 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8012140825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003184 -0.000002294 2 9 0.000000363 -0.000002385 -0.000000536 3 9 -0.000000226 0.000001459 0.000000328 4 8 -0.000000293 0.000001402 0.000000654 5 7 0.000000098 -0.000000963 0.000003310 6 7 0.000000256 -0.000000335 -0.000001726 7 7 -0.000000237 0.000000434 0.000003766 8 7 0.000000075 -0.000001181 0.000005698 9 7 -0.000000404 0.000002517 -0.000000677 10 6 -0.000000068 0.000000079 0.000000212 11 6 0.000000065 -0.000000470 -0.000001823 12 6 0.000000206 -0.000001386 0.000001554 13 6 0.000000082 0.000000536 -0.000000022 14 6 -0.000000038 0.000001123 -0.000002892 15 6 0.000000175 -0.000001167 -0.000001524 16 6 0.000000049 -0.000000898 0.000000048 17 6 -0.000000281 0.000002046 0.000000710 18 6 0.000000076 -0.000001105 -0.000001671 19 6 0.000000239 -0.000000505 0.000000046 20 6 -0.000000479 0.000002405 0.000000614 21 6 -0.000000018 -0.000001991 0.000004164 22 6 0.000000705 -0.000002964 -0.000001984 23 6 -0.000000300 0.000001126 0.000000083 24 6 0.000000244 -0.000000400 -0.000001415 25 6 -0.000000308 0.000000329 0.000005433 26 6 0.000000232 -0.000001386 -0.000001722 27 6 -0.000000186 0.000001225 -0.000001029 28 6 0.000000209 -0.000000573 -0.000001537 29 6 -0.000000262 0.000002022 -0.000000831 30 6 -0.000000174 0.000001099 -0.000001104 31 6 -0.000000358 0.000001865 -0.000000724 32 1 0.000000369 -0.000001395 -0.000002090 33 1 0.000000218 -0.000001550 0.000001491 34 1 0.000000406 -0.000002568 0.000001044 35 1 -0.000000287 0.000002117 -0.000002486 36 1 -0.000000176 0.000001634 -0.000002851 37 1 0.000000019 0.000000738 -0.000004171 38 1 -0.000000515 0.000001540 0.000001919 39 1 -0.000000522 0.000003049 0.000000823 40 1 0.000000241 -0.000001511 -0.000000415 41 1 -0.000000672 0.000003659 0.000000926 42 1 0.000000454 -0.000003099 0.000003710 43 1 0.000000780 -0.000003929 -0.000002287 44 1 -0.000000437 0.000001242 0.000006368 45 1 0.000000517 -0.000002660 -0.000002146 46 1 -0.000000311 0.000001945 -0.000000799 47 1 0.000000312 -0.000001302 -0.000001751 48 1 -0.000000559 0.000003314 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000062 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 68 DE= 2.82D-11 DEPred=-1.59D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00007 0.00232 0.00284 0.00300 0.00474 Eigenvalues --- 0.00548 0.00978 0.01134 0.01433 0.01523 Eigenvalues --- 0.01799 0.01819 0.01882 0.02068 0.02073 Eigenvalues --- 0.02135 0.02142 0.02155 0.02172 0.02180 Eigenvalues --- 0.02187 0.02205 0.02210 0.02216 0.02238 Eigenvalues --- 0.02248 0.02268 0.02277 0.02294 0.02443 Eigenvalues --- 0.02504 0.02520 0.02883 0.03795 0.04816 Eigenvalues --- 0.04892 0.04927 0.05422 0.05551 0.05585 Eigenvalues --- 0.05694 0.05864 0.06305 0.06775 0.07162 Eigenvalues --- 0.07521 0.08026 0.08895 0.09004 0.11619 Eigenvalues --- 0.12440 0.13874 0.15317 0.15858 0.15952 Eigenvalues --- 0.15966 0.15998 0.15998 0.16004 0.16018 Eigenvalues --- 0.16052 0.16109 0.16149 0.16794 0.17022 Eigenvalues --- 0.18156 0.18508 0.19489 0.21347 0.21866 Eigenvalues --- 0.22381 0.22513 0.23241 0.23588 0.24079 Eigenvalues --- 0.24141 0.24379 0.24549 0.24791 0.24925 Eigenvalues --- 0.25038 0.25442 0.25773 0.26004 0.26787 Eigenvalues --- 0.27710 0.28351 0.29361 0.30606 0.30818 Eigenvalues --- 0.32241 0.32421 0.33981 0.34455 0.34500 Eigenvalues --- 0.34546 0.34646 0.34798 0.34978 0.35282 Eigenvalues --- 0.35400 0.35408 0.35418 0.35485 0.35520 Eigenvalues --- 0.35597 0.35619 0.35860 0.35879 0.36048 Eigenvalues --- 0.36581 0.40901 0.41516 0.41992 0.42572 Eigenvalues --- 0.43202 0.43378 0.45345 0.45486 0.45690 Eigenvalues --- 0.46786 0.46861 0.47498 0.47539 0.47811 Eigenvalues --- 0.48176 0.49010 0.49506 0.49699 0.51271 Eigenvalues --- 0.53004 0.54366 0.56612 0.57321 0.61433 Eigenvalues --- 0.61954 0.66163 1.26430 Eigenvalue 1 is 6.56D-05 Eigenvector: D91 D92 D89 D90 D86 1 0.50311 0.49815 0.47438 0.46942 0.06408 D104 D14 D4 D102 D15 1 0.06043 0.05683 -0.05626 0.05551 0.05393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.33156118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16527 0.83473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 -0.00000 1.87372 A10 1.90489 0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96953 -0.00000 -0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 -0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 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-3.14045 D115 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13895 0.00000 0.00001 -0.00000 0.00001 3.13896 D120 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000511 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.692996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702391 2.567315 2 9 0 -3.564853 -1.123678 1.733692 3 9 0 -6.998866 -1.094730 -1.439057 4 8 0 -0.862916 0.286130 -1.253081 5 7 0 -2.130318 2.033803 0.730935 6 7 0 1.549483 -1.022085 0.232252 7 7 0 -1.827228 2.736091 -0.380889 8 7 0 -3.508316 3.733242 0.739152 9 7 0 8.649970 0.932163 -1.676150 10 6 0 -1.553556 -0.210352 -0.135651 11 6 0 -0.885177 -1.562761 0.261392 12 6 0 -1.430487 0.801079 1.026825 13 6 0 -3.029085 -0.453241 -0.475035 14 6 0 -0.803296 -2.512721 -0.934646 15 6 0 0.478636 -1.383549 0.871189 16 6 0 -3.962357 -0.893979 0.463678 17 6 0 -3.506437 -0.242235 -1.770080 18 6 0 2.650075 -0.968146 1.057084 19 6 0 -5.297375 -1.116857 0.171814 20 6 0 -4.837849 -0.452391 -2.114282 21 6 0 -3.134206 2.638709 1.382315 22 6 0 2.402176 -1.305780 2.364555 23 6 0 -5.712297 -0.886657 -1.131005 24 6 0 3.945757 -0.567257 0.491174 25 6 0 -2.683467 3.743210 -0.332711 26 6 0 5.118689 -0.564347 1.260698 27 6 0 4.019814 -0.175279 -0.853217 28 6 0 6.328871 -0.179687 0.709279 29 6 0 5.225111 0.211020 -1.416346 30 6 0 6.388951 0.211478 -0.636086 31 6 0 7.635379 0.608713 -1.209565 32 1 0 -1.527615 -2.010131 1.026097 33 1 0 -0.372799 1.031087 1.179116 34 1 0 -1.846718 0.399867 1.950829 35 1 0 -0.147295 -2.099191 -1.702066 36 1 0 -1.794230 -2.673876 -1.366764 37 1 0 -0.404501 -3.479777 -0.617663 38 1 0 -1.062261 1.240211 -1.313472 39 1 0 -2.799454 0.089407 -2.522149 40 1 0 -5.985151 -1.457708 0.936419 41 1 0 -5.196031 -0.285546 -3.123828 42 1 0 -3.547702 2.257684 2.305814 43 1 0 3.084939 -1.341287 3.201452 44 1 0 -2.703799 4.507545 -1.097517 45 1 0 5.093528 -0.869044 2.301639 46 1 0 3.113791 -0.177648 -1.448578 47 1 0 7.230033 -0.181833 1.313021 48 1 0 5.271514 0.513540 -2.457127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433094 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599221 4.267181 6.292158 0.000000 5 N 5.062676 3.610138 6.180561 2.932061 0.000000 6 N 2.560014 5.331142 8.710501 3.120466 4.809165 7 N 5.919192 4.731661 6.522328 2.773612 1.349527 8 N 7.143250 4.958022 6.343331 4.780138 2.187931 9 N 9.346075 12.847390 15.781337 9.544179 11.100554 10 C 3.852402 2.893774 5.668544 1.404324 2.473834 11 C 2.830600 3.088872 6.363001 2.390089 3.834856 12 C 3.660231 2.959708 6.378206 2.405261 1.448075 13 C 5.010162 2.369601 4.135216 2.417501 2.906464 14 C 3.915958 4.083586 6.375753 2.817538 5.020560 15 C 1.747120 4.142614 7.831583 3.016639 4.301698 16 C 5.223990 1.350447 3.589023 3.734495 3.464058 17 C 6.250342 3.613416 3.610179 2.744933 3.650907 18 C 2.535391 6.253585 9.967387 4.387616 5.654222 19 C 6.531338 2.332626 2.343174 4.864476 4.502169 20 C 7.396606 4.108290 2.353407 4.133664 4.648348 21 C 5.944788 3.803219 6.069127 4.199845 1.340895 22 C 1.710662 6.003049 10.143550 5.126626 5.862170 23 C 7.490732 3.588061 1.339198 4.990674 4.982617 24 C 3.975978 7.633002 11.126041 5.185945 6.613750 25 C 7.060950 5.360360 6.576651 4.014086 2.087915 26 C 4.699282 8.714384 12.425986 6.543852 7.718752 27 C 4.971958 8.069618 11.072484 4.920756 6.724113 28 C 6.073621 9.991313 13.530752 7.469247 8.744021 29 C 6.289088 9.432266 12.293540 6.090679 7.876274 30 C 6.761400 10.318756 13.475333 7.278450 8.818592 31 C 8.185796 11.709362 14.734841 8.504527 10.058095 32 H 2.767667 2.331701 6.070381 3.302922 4.099240 33 H 3.265097 3.890987 7.434965 2.590513 2.072482 34 H 3.397825 2.306583 6.345847 3.353482 2.058718 35 H 4.380770 4.943255 6.929802 2.530505 5.189750 36 H 4.785033 3.892435 5.439408 3.105142 5.164836 37 H 3.825869 4.589979 7.060368 3.846552 5.932683 38 H 5.196692 4.597407 6.380517 0.976553 2.439290 39 H 6.458757 4.491058 4.495590 2.323664 3.848503 40 H 6.934624 2.570031 2.608113 5.837137 5.205056 41 H 8.352131 5.192178 2.596815 4.754198 5.444003 42 H 5.850242 3.429464 6.096989 4.874509 2.130574 43 H 2.445816 6.813326 11.103073 6.170649 6.685326 44 H 7.995414 6.361433 7.067513 4.607971 3.129140 45 H 4.430206 8.680724 12.659768 7.032047 7.942140 46 H 4.902782 7.458291 10.154160 4.008430 6.094380 47 H 6.772694 10.844059 14.521325 8.502923 9.636599 48 H 7.112996 9.915888 12.417134 6.255611 8.201344 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960705 2.252745 0.000000 9 N 7.607760 10.709974 12.708409 0.000000 10 C 3.228485 2.969270 4.487572 10.382217 0.000000 11 C 2.494142 4.447484 5.929315 10.044787 1.559931 12 C 3.582666 2.425558 3.605234 10.437379 1.545798 13 C 4.667668 3.409570 4.385266 11.822113 1.533415 14 C 3.019803 5.376348 7.009336 10.088671 2.549939 15 C 1.298310 4.884275 6.488049 8.866914 2.553414 16 C 5.518183 4.295286 4.657598 12.922247 2.574658 17 C 5.493616 3.690531 4.701135 12.213364 2.546786 18 C 1.376430 5.986265 7.754348 6.861522 4.434792 19 C 6.847781 5.214654 5.200584 14.217662 3.864255 20 C 6.828527 4.715391 5.237296 13.565774 3.841893 21 C 6.054833 2.196944 1.323488 12.293629 3.594416 22 C 2.313933 6.462356 7.935213 7.769853 4.806123 23 C 7.389875 5.364769 5.449632 14.487236 4.329347 24 C 2.452761 6.708200 8.609239 5.392141 5.546416 25 C 6.398835 1.322783 1.352540 11.753876 4.116574 26 C 3.742520 7.863425 9.652280 4.830587 6.825977 27 C 2.828049 6.548821 8.630465 4.831355 5.619483 28 C 4.876448 8.729959 10.586887 3.509129 7.927642 29 C 4.212917 7.561986 9.660485 3.509588 6.911444 30 C 5.069137 8.599092 10.594810 2.591009 7.969429 31 C 6.463473 9.734134 11.736359 1.162633 9.287664 32 H 3.327906 4.959435 6.082092 10.933549 2.142320 33 H 2.967699 2.730571 4.162533 9.464285 2.159623 34 H 4.063205 3.300793 3.916690 11.118399 2.193561 35 H 2.789408 5.286552 7.160537 9.304926 2.828239 36 H 4.057793 5.499162 6.958746 11.053532 2.764510 37 H 3.252792 6.381006 7.968831 10.127638 3.498829 38 H 3.785294 1.921599 4.051130 9.723881 1.932037 39 H 5.266440 3.540503 4.941266 11.511528 2.708780 40 H 7.579995 6.050750 5.754962 15.057349 4.726972 41 H 7.570186 5.291772 5.824230 13.974632 4.711951 42 H 6.406079 3.226031 2.152499 12.899468 4.003570 43 H 3.357925 7.320352 8.676680 7.741392 5.825024 44 H 7.101796 2.102375 2.149452 11.917476 4.950434 45 H 4.106828 8.251655 9.879986 5.631646 7.110414 46 H 2.446493 5.834681 7.995845 5.650907 4.848606 47 H 5.843179 9.665277 11.444181 3.491755 8.902298 48 H 4.841944 7.722864 9.882717 3.492727 7.245333 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523827 2.526741 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504644 2.905439 3.870646 2.485843 0.000000 16 C 3.155508 3.098503 1.395144 3.815142 4.486442 17 C 3.569548 3.636035 1.396256 3.627676 4.915252 18 C 3.672151 4.447703 5.904691 4.275333 2.218618 19 C 4.435578 4.400267 2.450294 4.834195 5.824307 20 C 4.743456 4.800818 2.441057 4.681252 6.168071 21 C 4.895606 2.530991 3.608456 6.110539 5.430694 22 C 3.911013 4.573586 6.187786 4.755679 2.436432 23 C 5.069219 5.083166 2.796028 5.175030 6.525591 24 C 4.937787 5.573443 7.042370 5.326471 3.582132 25 C 5.633839 3.474828 4.213064 6.560034 6.142632 26 C 6.167807 6.694087 8.331346 6.609508 4.727886 27 C 5.217892 5.847531 7.064507 5.360285 4.119883 28 C 7.359075 7.827540 9.436566 7.682014 5.975011 29 C 6.580024 7.114369 8.334210 6.632683 5.504951 30 C 7.540977 8.016016 9.442838 7.696675 6.304587 31 C 8.915094 9.339614 10.742350 9.001676 7.714767 32 H 1.094368 2.812887 2.632815 2.149826 2.107521 33 H 2.798714 1.093070 3.463424 4.148722 2.578804 34 H 2.762366 1.089956 2.830301 4.230587 3.123055 35 H 2.165039 4.183897 3.538286 1.090999 2.743277 36 H 2.170679 4.235197 2.692817 1.093000 3.440828 37 H 2.163039 4.699226 4.008579 1.093030 2.718599 38 H 3.219971 2.409444 2.727481 3.780882 3.745828 39 H 3.760615 3.869854 2.130229 3.643609 4.942693 40 H 5.145525 5.084806 3.426292 5.609417 6.464541 41 H 5.628007 5.708590 3.426351 5.389708 7.026209 42 H 5.085716 2.870559 3.918061 6.386636 5.614992 43 H 4.945181 5.450487 7.189330 5.796372 3.496388 44 H 6.480944 4.457806 5.010259 7.274791 6.979161 45 H 6.355215 6.853994 8.594164 6.924431 4.858820 46 H 4.564458 5.266497 6.225646 4.589146 3.712083 47 H 8.298766 8.720816 10.417308 8.661375 6.871732 48 H 7.043168 7.558930 8.588556 6.955538 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813401 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148164 2.424648 0.000000 21 C 3.742942 4.286722 6.824447 4.499877 4.968249 22 C 6.655088 7.289585 1.372928 8.007927 8.556063 23 C 2.367563 2.385271 8.644284 1.386539 1.385670 24 C 7.914908 7.794492 1.469611 9.264963 9.162605 25 C 4.875789 4.315910 7.250867 5.541418 5.041669 26 C 9.121913 9.147796 2.509695 10.487389 10.513595 27 C 8.121933 7.582188 2.480740 9.420577 8.951272 28 C 10.318911 10.143196 3.778383 11.676334 11.521394 29 C 9.442726 8.750457 3.760199 10.724189 10.108927 30 C 10.468099 9.970481 4.270543 11.789292 11.343140 31 C 11.813777 11.188313 5.698899 13.120288 12.550932 32 H 2.736801 3.854841 4.305785 3.967219 4.821429 33 H 4.135536 4.487627 3.626236 5.466240 5.743158 34 H 2.891640 4.124576 4.784495 4.168019 5.118431 35 H 4.549471 3.838847 4.088697 5.567741 4.988304 36 H 3.349526 3.001199 5.341947 4.130806 3.841535 37 H 4.529238 4.629444 4.294590 5.490618 5.573106 38 H 4.015418 2.894845 4.927252 5.069323 4.214411 39 H 3.351799 1.084167 6.605051 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410827 41 H 3.842179 2.165465 8.916689 3.400383 1.084119 42 H 3.674015 4.781654 7.097728 4.359225 5.342868 43 H 7.573630 8.328882 2.219606 8.915844 9.582157 44 H 5.761750 4.863844 7.955467 6.322321 5.494448 45 H 9.240550 9.535784 2.743939 10.609827 10.876866 46 H 7.364898 6.628344 2.668008 8.617163 7.984186 47 H 11.247139 11.170539 4.654010 12.613984 12.548043 48 H 9.786551 8.837174 4.627852 11.012309 10.161190 21 22 23 24 25 21 C 0.000000 22 C 6.868429 0.000000 23 C 5.039001 8.845297 0.000000 24 C 7.822929 2.537245 9.798545 0.000000 25 C 2.089115 7.657109 5.589880 7.950190 0.000000 26 C 8.853510 3.024511 11.096594 1.402835 9.053598 27 C 8.006006 3.774764 9.762029 1.402326 7.781995 28 C 9.896776 4.407602 12.201483 2.424256 9.884185 29 C 9.143542 4.956295 10.996054 2.425097 8.729046 30 C 10.032742 5.215390 12.161047 2.801133 9.740325 31 C 11.261558 6.620123 13.431410 4.229508 10.820006 32 H 4.931504 4.210800 4.840129 5.685581 6.023560 33 H 3.201735 3.816635 6.125736 4.655952 3.870455 34 H 2.644475 4.597119 5.108380 6.051338 4.134326 35 H 6.393961 4.864844 5.724125 4.889805 6.514672 36 H 6.129970 5.779641 4.312886 6.390401 6.560412 37 H 6.991930 4.636521 5.929629 5.351358 7.579342 38 H 3.676414 5.657940 5.116610 5.621738 3.139300 39 H 4.675024 7.272096 3.372334 7.416819 4.261147 40 H 5.010723 8.509401 2.162126 9.980685 6.289782 41 H 5.753931 9.428467 2.144577 9.834627 5.507648 42 H 1.081207 6.935617 5.136543 8.211281 3.148889 43 H 7.604432 1.080658 9.816732 2.947156 8.462678 44 H 3.134863 8.476537 6.176536 8.514350 1.081457 45 H 8.991390 2.727282 11.337954 2.164772 9.417767 46 H 7.415072 4.039686 8.860213 2.146300 7.087065 47 H 10.741402 5.067266 13.189919 3.407412 10.788507 48 H 9.482288 5.898445 11.151827 3.408554 8.844525 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401189 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805783 6.137791 8.073121 7.516539 8.388708 33 H 5.719135 4.988060 6.826354 6.224591 7.048970 34 H 7.065613 6.527608 8.289608 7.834814 8.634459 35 H 6.234124 4.667631 7.172155 5.855036 7.014129 36 H 7.690392 6.349002 8.747326 7.589218 8.707676 37 H 6.521779 5.527183 7.615095 6.778820 7.731539 38 H 6.934474 5.295558 7.793361 6.371881 7.552331 39 H 8.799677 7.025512 9.687150 8.101311 9.380774 40 H 11.144438 10.244351 12.382248 11.575410 12.584806 41 H 11.211389 9.492083 12.146082 10.571768 11.859499 42 H 9.174010 8.553718 10.297398 9.747080 10.563088 43 H 2.916556 4.321331 4.252450 5.321094 5.296628 44 H 9.616474 8.197285 10.335559 9.023824 10.067135 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147038 3.396798 47 H 2.146353 3.872742 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367503 3.256689 0.000000 34 H 9.997094 2.600970 1.779444 0.000000 35 H 8.255018 3.058773 4.260364 4.740989 0.000000 36 H 9.985872 2.497484 4.714735 4.522950 1.776257 37 H 9.039125 2.474509 4.855648 4.871220 1.774290 38 H 8.721155 4.031732 2.594627 3.460811 3.484218 39 H 10.529877 4.314590 4.524907 4.583844 3.535031 40 H 13.942531 4.492531 6.144225 4.648251 6.438452 41 H 13.004200 5.801150 6.596395 6.118810 5.549816 42 H 11.838003 4.892103 3.585248 2.543786 6.827022 43 H 6.630692 5.143460 4.655529 5.377445 5.921675 44 H 11.050432 6.955087 4.764701 5.186523 7.109863 45 H 4.579665 6.838759 5.895022 7.064009 6.708885 46 H 4.595678 5.569979 4.530136 6.041204 3.793581 47 H 2.674454 8.951056 7.700140 9.117708 8.197071 48 H 2.674572 8.045491 6.734121 8.373305 6.062999 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982298 4.816128 0.000000 39 H 3.159292 4.701271 2.408961 0.000000 40 H 4.934321 6.135763 6.047778 4.950143 0.000000 41 H 4.512610 6.280346 4.763757 2.499238 4.299102 42 H 6.393964 7.165536 4.506873 5.345141 4.649789 43 H 6.815474 5.597765 6.651912 8.332621 9.349356 44 H 7.243799 8.325524 3.662889 4.643132 7.105520 45 H 8.009732 6.750301 7.443905 9.299824 11.177990 46 H 5.506952 4.896208 4.412254 6.015841 9.493024 47 H 9.738011 8.537569 8.813786 10.741169 13.281972 48 H 7.827723 7.179649 6.477090 8.082366 11.921177 41 42 43 44 45 41 H 0.000000 42 H 6.218201 0.000000 43 H 10.473692 7.599124 0.000000 44 H 5.769825 4.166138 9.284366 0.000000 45 H 11.646939 9.189521 2.251023 10.062816 0.000000 46 H 8.477691 8.025073 4.793503 7.477876 4.296687 47 H 13.194827 11.094885 4.700246 11.246420 2.452403 48 H 10.519150 10.173801 6.343580 9.022540 4.958738 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480056 4.305039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8003211348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2452 929. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3295 2872. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003179 -0.000002288 2 9 0.000000515 -0.000002399 -0.000000489 3 9 -0.000000083 0.000001471 0.000000384 4 8 -0.000000431 0.000001401 0.000000654 5 7 0.000000130 -0.000001200 0.000003332 6 7 0.000000318 -0.000000318 -0.000001631 7 7 -0.000000094 0.000000367 0.000003787 8 7 0.000000122 -0.000001260 0.000005639 9 7 -0.000000428 0.000002521 -0.000000632 10 6 0.000000114 0.000000111 0.000000183 11 6 0.000000117 -0.000000486 -0.000001803 12 6 0.000000098 -0.000001263 0.000001391 13 6 0.000000037 0.000000559 -0.000000031 14 6 -0.000000053 0.000001130 -0.000002947 15 6 0.000000245 -0.000001142 -0.000001527 16 6 -0.000000005 -0.000000877 0.000000008 17 6 -0.000000295 0.000002012 0.000000699 18 6 -0.000000073 -0.000001112 -0.000001791 19 6 0.000000318 -0.000000479 0.000000026 20 6 -0.000000503 0.000002359 0.000000722 21 6 0.000000013 -0.000001685 0.000003966 22 6 0.000000834 -0.000002958 -0.000001934 23 6 -0.000000450 0.000001135 -0.000000058 24 6 0.000000321 -0.000000383 -0.000001489 25 6 -0.000000511 0.000000308 0.000005661 26 6 0.000000230 -0.000001370 -0.000001823 27 6 -0.000000251 0.000001194 -0.000000942 28 6 0.000000151 -0.000000569 -0.000001748 29 6 -0.000000129 0.000002033 -0.000000565 30 6 -0.000000069 0.000001125 -0.000001089 31 6 -0.000000419 0.000001835 -0.000000753 32 1 0.000000288 -0.000001452 -0.000002037 33 1 0.000000242 -0.000001579 0.000001457 34 1 0.000000375 -0.000002642 0.000001085 35 1 -0.000000285 0.000002167 -0.000002433 36 1 -0.000000217 0.000001657 -0.000002857 37 1 0.000000018 0.000000738 -0.000004150 38 1 -0.000000431 0.000001569 0.000001931 39 1 -0.000000445 0.000003034 0.000000873 40 1 0.000000239 -0.000001503 -0.000000454 41 1 -0.000000692 0.000003650 0.000000955 42 1 0.000000399 -0.000003090 0.000003708 43 1 0.000000807 -0.000003932 -0.000002334 44 1 -0.000000436 0.000001212 0.000006403 45 1 0.000000421 -0.000002690 -0.000002120 46 1 -0.000000376 0.000001953 -0.000000768 47 1 0.000000323 -0.000001299 -0.000001816 48 1 -0.000000541 0.000003325 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000070 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 69 DE= -4.09D-12 DEPred=-4.69D-11 R= 8.72D-02 Trust test= 8.72D-02 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00200 0.00270 0.00307 0.00352 Eigenvalues --- 0.00546 0.00977 0.01147 0.01427 0.01515 Eigenvalues --- 0.01793 0.01873 0.01883 0.02050 0.02073 Eigenvalues --- 0.02135 0.02142 0.02157 0.02172 0.02182 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02434 Eigenvalues --- 0.02506 0.02521 0.02925 0.03855 0.04826 Eigenvalues --- 0.04851 0.04919 0.05390 0.05570 0.05614 Eigenvalues --- 0.05689 0.05904 0.06289 0.06779 0.07247 Eigenvalues --- 0.07451 0.08083 0.08765 0.09298 0.12082 Eigenvalues --- 0.12824 0.14750 0.15057 0.15416 0.15945 Eigenvalues --- 0.15958 0.15994 0.15998 0.16003 0.16017 Eigenvalues --- 0.16021 0.16077 0.16109 0.16782 0.16985 Eigenvalues --- 0.17747 0.18381 0.20016 0.20792 0.21977 Eigenvalues --- 0.22424 0.22778 0.22814 0.23391 0.23947 Eigenvalues --- 0.24133 0.24429 0.24470 0.24868 0.24938 Eigenvalues --- 0.24982 0.25158 0.25803 0.26135 0.26806 Eigenvalues --- 0.27770 0.28421 0.29144 0.29671 0.30988 Eigenvalues --- 0.32064 0.32930 0.33755 0.34453 0.34491 Eigenvalues --- 0.34545 0.34632 0.34799 0.35044 0.35277 Eigenvalues --- 0.35368 0.35408 0.35425 0.35460 0.35509 Eigenvalues --- 0.35592 0.35612 0.35820 0.35879 0.35981 Eigenvalues --- 0.36363 0.40799 0.41507 0.42547 0.42837 Eigenvalues --- 0.43053 0.43818 0.45201 0.45379 0.45633 Eigenvalues --- 0.46619 0.46845 0.47487 0.47595 0.47802 Eigenvalues --- 0.48218 0.48581 0.49215 0.49726 0.51001 Eigenvalues --- 0.53098 0.54152 0.56467 0.57304 0.61277 Eigenvalues --- 0.61877 0.65747 1.26488 Eigenvalue 1 is 8.28D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50917 -0.50904 -0.47514 -0.47500 -0.06513 D86 D102 D4 D111 D88 1 -0.06509 -0.06500 0.05330 0.05040 -0.03234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.95305201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83947 0.16053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 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3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D120 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.607966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702380 2.567319 2 9 0 -3.564852 -1.123676 1.733696 3 9 0 -6.998864 -1.094733 -1.439053 4 8 0 -0.862919 0.286128 -1.253081 5 7 0 -2.130323 2.033803 0.730931 6 7 0 1.549483 -1.022086 0.232251 7 7 0 -1.827229 2.736093 -0.380891 8 7 0 -3.508326 3.733240 0.739141 9 7 0 8.649975 0.932155 -1.676147 10 6 0 -1.553556 -0.210352 -0.135649 11 6 0 -0.885176 -1.562761 0.261395 12 6 0 -1.430490 0.801082 1.026825 13 6 0 -3.029084 -0.453243 -0.475032 14 6 0 -0.803294 -2.512719 -0.934643 15 6 0 0.478637 -1.383547 0.871191 16 6 0 -3.962356 -0.893979 0.463682 17 6 0 -3.506435 -0.242238 -1.770078 18 6 0 2.650075 -0.968142 1.057083 19 6 0 -5.297374 -1.116858 0.171818 20 6 0 -4.837847 -0.452395 -2.114280 21 6 0 -3.134217 2.638707 1.382306 22 6 0 2.402179 -1.305772 2.364556 23 6 0 -5.712296 -0.886659 -1.131002 24 6 0 3.945757 -0.567256 0.491173 25 6 0 -2.683471 3.743209 -0.332717 26 6 0 5.118693 -0.564368 1.260692 27 6 0 4.019812 -0.175257 -0.853212 28 6 0 6.328876 -0.179710 0.709273 29 6 0 5.225110 0.211039 -1.416340 30 6 0 6.388954 0.211476 -0.636086 31 6 0 7.635383 0.608708 -1.209563 32 1 0 -1.527615 -2.010131 1.026100 33 1 0 -0.372802 1.031092 1.179116 34 1 0 -1.846721 0.399870 1.950830 35 1 0 -0.147287 -2.099190 -1.702059 36 1 0 -1.794227 -2.673869 -1.366766 37 1 0 -0.404504 -3.479777 -0.617659 38 1 0 -1.062264 1.240209 -1.313473 39 1 0 -2.799451 0.089402 -2.522146 40 1 0 -5.985151 -1.457708 0.936421 41 1 0 -5.196029 -0.285552 -3.123826 42 1 0 -3.547717 2.257681 2.305802 43 1 0 3.084943 -1.341274 3.201451 44 1 0 -2.703800 4.507544 -1.097523 45 1 0 5.093531 -0.869083 2.301627 46 1 0 3.113786 -0.177610 -1.448570 47 1 0 7.230041 -0.181873 1.313010 48 1 0 5.271512 0.513576 -2.457117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433093 0.000000 3 F 8.744902 4.675427 0.000000 4 O 4.599220 4.267180 6.292153 0.000000 5 N 5.062675 3.610137 6.180556 2.932062 0.000000 6 N 2.560014 5.331143 8.710499 3.120468 4.809170 7 N 5.919190 4.731662 6.522327 2.773614 1.349528 8 N 7.143250 4.958021 6.343320 4.780136 2.187931 9 N 9.346072 12.847392 15.781339 9.544186 11.100562 10 C 3.852400 2.893773 5.668542 1.404324 2.473834 11 C 2.830601 3.088872 6.363000 2.390089 3.834857 12 C 3.660229 2.959706 6.378202 2.405262 1.448075 13 C 5.010160 2.369601 4.135215 2.417499 2.906461 14 C 3.915960 4.083587 6.375752 2.817535 5.020559 15 C 1.747120 4.142614 7.831581 3.016640 4.301700 16 C 5.223989 1.350447 3.589023 3.734493 3.464055 17 C 6.250340 3.613416 3.610179 2.744928 3.650903 18 C 2.535390 6.253584 9.967384 4.387617 5.654225 19 C 6.531337 2.332626 2.343174 4.864473 4.502165 20 C 7.396604 4.108291 2.353407 4.133659 4.648344 21 C 5.944790 3.803216 6.069114 4.199843 1.340895 22 C 1.710662 6.003049 10.143549 5.126627 5.862172 23 C 7.490731 3.588062 1.339197 4.990670 4.982612 24 C 3.975977 7.633002 11.126039 5.185948 6.613754 25 C 7.060949 5.360361 6.576647 4.014086 2.087915 26 C 4.699279 8.714385 12.425985 6.543858 7.718767 27 C 4.971958 8.069617 11.072483 4.920755 6.724107 28 C 6.073619 9.991315 13.530752 7.469254 8.744036 29 C 6.289087 9.432265 12.293540 6.090681 7.876271 30 C 6.761398 10.318757 13.475333 7.278455 8.818599 31 C 8.185793 11.709363 14.734842 8.504533 10.058103 32 H 2.767670 2.331701 6.070379 3.302922 4.099242 33 H 3.265095 3.890986 7.434962 2.590515 2.072482 34 H 3.397824 2.306580 6.345843 3.353483 2.058718 35 H 4.380767 4.943257 6.929806 2.530505 5.189750 36 H 4.785038 3.892438 5.439406 3.105132 5.164830 37 H 3.825875 4.589976 7.060362 3.846551 5.932682 38 H 5.196690 4.597405 6.380513 0.976553 2.439289 39 H 6.458752 4.491057 4.495591 2.323657 3.848499 40 H 6.934627 2.570034 2.608111 5.837135 5.205053 41 H 8.352129 5.192178 2.596815 4.754193 5.443998 42 H 5.850246 3.429457 6.096970 4.874506 2.130574 43 H 2.445817 6.813327 11.103073 6.170649 6.685328 44 H 7.995412 6.361435 7.067512 4.607971 3.129140 45 H 4.430199 8.680723 12.659764 7.032052 7.942159 46 H 4.902783 7.458288 10.154157 4.008423 6.094362 47 H 6.772691 10.844062 14.521326 8.502932 9.636621 48 H 7.112997 9.915888 12.417135 6.255612 8.201335 6 7 8 9 10 6 N 0.000000 7 N 5.089405 0.000000 8 N 6.960711 2.252745 0.000000 9 N 7.607761 10.709980 12.708422 0.000000 10 C 3.228485 2.969272 4.487571 10.382221 0.000000 11 C 2.494142 4.447486 5.929315 10.044789 1.559931 12 C 3.582671 2.425558 3.605234 10.437385 1.545798 13 C 4.667667 3.409572 4.385262 11.822116 1.533414 14 C 3.019799 5.376347 7.009334 10.088671 2.549937 15 C 1.298310 4.884276 6.488052 8.866915 2.553414 16 C 5.518183 4.295288 4.657594 12.922250 2.574657 17 C 5.493614 3.690532 4.701128 12.213367 2.546784 18 C 1.376430 5.986265 7.754352 6.861522 4.434791 19 C 6.847780 5.214655 5.200577 14.217664 3.864254 20 C 6.828525 4.715392 5.237287 13.565776 3.841892 21 C 6.054839 2.196944 1.323488 12.293642 3.594414 22 C 2.313934 6.462355 7.935218 7.769849 4.806122 23 C 7.389874 5.364769 5.449622 14.487239 4.329345 24 C 2.452762 6.708202 8.609246 5.392140 5.546417 25 C 6.398839 1.322783 1.352540 11.753886 4.116575 26 C 3.742519 7.863438 9.652300 4.830586 6.825980 27 C 2.828051 6.548811 8.630458 4.831355 5.619481 28 C 4.876448 8.729972 10.586908 3.509127 7.927646 29 C 4.212919 7.561980 9.660482 3.509588 6.911444 30 C 5.069138 8.599097 10.594820 2.591008 7.969431 31 C 6.463474 9.734140 11.736371 1.162633 9.287667 32 H 3.327906 4.959438 6.082094 10.933550 2.142321 33 H 2.967705 2.730569 4.162534 9.464292 2.159623 34 H 4.063210 3.300794 3.916692 11.118404 2.193561 35 H 2.789398 5.286554 7.160536 9.304921 2.828240 36 H 4.057788 5.499157 6.958737 11.053528 2.764505 37 H 3.252793 6.381007 7.968829 10.127643 3.498828 38 H 3.785297 1.921600 4.051128 9.723890 1.932036 39 H 5.266435 3.540503 4.941261 11.511529 2.708777 40 H 7.579996 6.050751 5.754956 15.057353 4.726972 41 H 7.570183 5.291771 5.824220 13.974635 4.711949 42 H 6.406086 3.226031 2.152499 12.899482 4.003567 43 H 3.357926 7.320350 8.676684 7.741385 5.825023 44 H 7.101798 2.102375 2.149452 11.917484 4.950435 45 H 4.106823 8.251673 9.880014 5.631647 7.110415 46 H 2.446496 5.834657 7.995823 5.650908 4.848600 47 H 5.843179 9.665297 11.444211 3.491752 8.902304 48 H 4.841948 7.722850 9.882705 3.492726 7.245332 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526739 0.000000 14 C 1.529586 3.901540 3.067056 0.000000 15 C 1.504644 2.905442 3.870645 2.485842 0.000000 16 C 3.155507 3.098501 1.395145 3.815142 4.486442 17 C 3.569546 3.636032 1.396256 3.627672 4.915250 18 C 3.672150 4.447705 5.904689 4.275330 2.218617 19 C 4.435577 4.400264 2.450294 4.834195 5.824307 20 C 4.743454 4.800816 2.441057 4.681250 6.168070 21 C 4.895606 2.530991 3.608450 6.110536 5.430698 22 C 3.911013 4.573588 6.187785 4.755679 2.436432 23 C 5.069218 5.083163 2.796028 5.175029 6.525589 24 C 4.937787 5.573447 7.042369 5.326468 3.582132 25 C 5.633840 3.474828 4.213064 6.560032 6.142634 26 C 6.167805 6.694097 8.331348 6.609500 4.727884 27 C 5.217894 5.847527 7.064505 5.360290 4.119885 28 C 7.359074 7.827551 9.436569 7.682007 5.975010 29 C 6.580027 7.114367 8.334210 6.632688 5.504954 30 C 7.540978 8.016022 9.442840 7.696674 6.304588 31 C 8.915095 9.339619 10.742352 9.001674 7.714767 32 H 1.094368 2.812890 2.632814 2.149826 2.107522 33 H 2.798716 1.093070 3.463422 4.148723 2.578807 34 H 2.762368 1.089956 2.830298 4.230587 3.123057 35 H 2.165038 4.183898 3.538290 1.090999 2.743272 36 H 2.170678 4.235194 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718602 38 H 3.219970 2.409443 2.727479 3.780879 3.745828 39 H 3.760611 3.869850 2.130228 3.643603 4.942689 40 H 5.145526 5.084805 3.426292 5.609419 6.464542 41 H 5.628005 5.708587 3.426351 5.389705 7.026207 42 H 5.085715 2.870560 3.918051 6.386632 5.614996 43 H 4.945182 5.450488 7.189329 5.796373 3.496388 44 H 6.480946 4.457806 5.010261 7.274789 6.979162 45 H 6.355208 6.854007 8.594163 6.924415 4.858813 46 H 4.564463 5.266485 6.225641 4.589158 3.712087 47 H 8.298765 8.720832 10.417312 8.661366 6.871731 48 H 7.043173 7.558924 8.588556 6.955548 6.135826 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639418 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758146 1.391151 8.148160 2.424648 0.000000 21 C 3.742935 4.286714 6.824453 4.499867 4.968238 22 C 6.655088 7.289582 1.372928 8.007927 8.556062 23 C 2.367564 2.385271 8.644281 1.386539 1.385669 24 C 7.914908 7.794489 1.469611 9.264962 9.162603 25 C 4.875789 4.315908 7.250869 5.541416 5.041666 26 C 9.121914 9.147795 2.509694 10.487389 10.513594 27 C 8.121932 7.582184 2.480741 9.420576 8.951269 28 C 10.318913 10.143197 3.778383 11.676335 11.521394 29 C 9.442727 8.750455 3.760200 10.724189 10.108926 30 C 10.468101 9.970482 4.270542 11.789293 11.343141 31 C 11.813779 11.188315 5.698898 13.120289 12.550933 32 H 2.736800 3.854839 4.305786 3.967218 4.821428 33 H 4.135535 4.487624 3.626240 5.466238 5.743155 34 H 2.891637 4.124573 4.784497 4.168016 5.118428 35 H 4.549475 3.838850 4.088688 5.567745 4.988308 36 H 3.349527 3.001190 5.341944 4.130806 3.841529 37 H 4.529234 4.629439 4.294593 5.490613 5.573100 38 H 4.015417 2.894841 4.927252 5.069320 4.214407 39 H 3.351799 1.084167 6.605045 3.866798 2.148246 40 H 2.152434 3.866075 8.649934 1.083436 3.410826 41 H 3.842180 2.165465 8.916685 3.400383 1.084119 42 H 3.674003 4.781641 7.097736 4.359209 5.342853 43 H 7.573630 8.328880 2.219606 8.915844 9.582155 44 H 5.761752 4.863845 7.955467 6.322322 5.494448 45 H 9.240549 9.535781 2.743935 10.609825 10.876862 46 H 7.364895 6.628338 2.668008 8.617161 7.984181 47 H 11.247143 11.170541 4.654010 12.613986 12.548045 48 H 9.786552 8.837173 4.627853 11.012309 10.161190 21 22 23 24 25 21 C 0.000000 22 C 6.868435 0.000000 23 C 5.038990 8.845297 0.000000 24 C 7.822937 2.537244 9.798544 0.000000 25 C 2.089115 7.657110 5.589876 7.950194 0.000000 26 C 8.853530 3.024507 11.096593 1.402835 9.053615 27 C 8.006002 3.774762 9.762027 1.402326 7.781986 28 C 9.896796 4.407599 12.201484 2.424256 9.884202 29 C 9.143541 4.956293 10.996054 2.425097 8.729039 30 C 10.032753 5.215387 12.161047 2.801132 9.740332 31 C 11.261570 6.620120 13.431411 4.229507 10.820014 32 H 4.931506 4.210803 4.840127 5.685582 6.023563 33 H 3.201738 3.816637 6.125734 4.655957 3.870454 34 H 2.644477 4.597122 5.108377 6.051342 4.134327 35 H 6.393960 4.864838 5.724129 4.889796 6.514672 36 H 6.129962 5.779643 4.312883 6.390397 6.560404 37 H 6.991927 4.636526 5.929623 5.351361 7.579342 38 H 3.676412 5.657940 5.116606 5.621740 3.139300 39 H 4.675016 7.272092 3.372335 7.416814 4.261145 40 H 5.010714 8.509404 2.162125 9.980686 6.289781 41 H 5.753919 9.428464 2.144576 9.834624 5.507645 42 H 1.081207 6.935626 5.136526 8.211291 3.148889 43 H 7.604438 1.080658 9.816732 2.947154 8.462678 44 H 3.134862 8.476536 6.176536 8.514351 1.081457 45 H 8.991416 2.727276 11.337951 2.164770 9.417790 46 H 7.415055 4.039686 8.860210 2.146300 7.087040 47 H 10.741430 5.067263 13.189921 3.407412 10.788532 48 H 9.482279 5.898443 11.151828 3.408553 8.844510 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451631 2.451593 1.428375 32 H 6.805782 6.137794 8.073120 7.516542 8.388710 33 H 5.719148 4.988055 6.826367 6.224588 7.048976 34 H 7.065623 6.527605 8.289618 7.834813 8.634463 35 H 6.234109 4.667630 7.172142 5.855036 7.014123 36 H 7.690383 6.349004 8.747318 7.589220 8.707672 37 H 6.521773 5.527198 7.615091 6.778834 7.731543 38 H 6.934483 5.295553 7.793371 6.371880 7.552337 39 H 8.799675 7.025506 9.687149 8.101308 9.380773 40 H 11.144440 10.244352 12.382251 11.575412 12.584809 41 H 11.211388 9.492080 12.146082 10.571767 11.859499 42 H 9.174033 8.553716 10.297421 9.747081 10.563100 43 H 2.916551 4.321328 4.252445 5.321090 5.296623 44 H 9.616489 8.197273 10.335575 9.023814 10.067140 45 H 1.084911 3.404009 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367510 3.256692 0.000000 34 H 9.997099 2.600972 1.779444 0.000000 35 H 8.255011 3.058772 4.260364 4.740989 0.000000 36 H 9.985868 2.497486 4.714733 4.522949 1.776257 37 H 9.039129 2.474506 4.855652 4.871220 1.774290 38 H 8.721162 4.031732 2.594627 3.460811 3.484217 39 H 10.529877 4.314586 4.524904 4.583841 3.535032 40 H 13.942534 4.492532 6.144224 4.648250 6.438457 41 H 13.004201 5.801148 6.596392 6.118807 5.549820 42 H 11.838016 4.892103 3.585251 2.543788 6.827020 43 H 6.630685 5.143463 4.655530 5.377447 5.921669 44 H 11.050438 6.955090 4.764699 5.186524 7.109864 45 H 4.579665 6.838752 5.895039 7.064021 6.708863 46 H 4.595678 5.569984 4.530120 6.041194 3.793590 47 H 2.674452 8.951055 7.700158 9.117722 8.197056 48 H 2.674570 8.045497 6.734114 8.373300 6.063006 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982288 4.816127 0.000000 39 H 3.159279 4.701264 2.408955 0.000000 40 H 4.934324 6.135760 6.047775 4.950143 0.000000 41 H 4.512602 6.280339 4.763752 2.499239 4.299101 42 H 6.393955 7.165531 4.506870 5.345131 4.649775 43 H 6.815476 5.597771 6.651911 8.332616 9.349359 44 H 7.243791 8.325523 3.662889 4.643133 7.105521 45 H 8.009717 6.750285 7.443915 9.299819 11.177990 46 H 5.506959 4.896233 4.412240 6.015832 9.493023 47 H 9.738001 8.537561 8.813800 10.741170 13.281976 48 H 7.827729 7.179668 6.477086 8.082363 11.921179 41 42 43 44 45 41 H 0.000000 42 H 6.218185 0.000000 43 H 10.473690 7.599134 0.000000 44 H 5.769825 4.166138 9.284363 0.000000 45 H 11.646935 9.189550 2.251016 10.062838 0.000000 46 H 8.477686 8.025059 4.793500 7.477848 4.296685 47 H 13.194828 11.094915 4.700241 11.246445 2.452407 48 H 10.519150 10.173795 6.343575 9.022521 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758357 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006394551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003278 -0.000002263 2 9 0.000000422 -0.000002426 -0.000000425 3 9 -0.000000362 0.000001427 0.000000244 4 8 0.000000002 0.000001713 0.000000803 5 7 0.000000089 -0.000000908 0.000002934 6 7 -0.000000220 -0.000000139 -0.000001161 7 7 -0.000000375 0.000000300 0.000004286 8 7 -0.000000115 -0.000001171 0.000005551 9 7 -0.000000657 0.000002454 -0.000000556 10 6 -0.000000182 -0.000000006 0.000000215 11 6 0.000000187 -0.000000251 -0.000001594 12 6 0.000000272 -0.000001379 0.000001422 13 6 -0.000000351 0.000000273 0.000000222 14 6 -0.000000128 0.000001038 -0.000002904 15 6 0.000000444 -0.000001108 -0.000001912 16 6 0.000000273 -0.000000712 -0.000000384 17 6 -0.000000413 0.000002021 0.000000588 18 6 0.000000581 -0.000001365 -0.000001709 19 6 -0.000000060 -0.000000525 -0.000000194 20 6 -0.000000402 0.000002405 0.000000593 21 6 0.000000408 -0.000002087 0.000004220 22 6 0.000000402 -0.000002815 -0.000002152 23 6 -0.000000121 0.000001117 0.000000430 24 6 0.000000087 -0.000000532 -0.000001477 25 6 -0.000000018 0.000000194 0.000005274 26 6 0.000000467 -0.000001268 -0.000001808 27 6 -0.000000157 0.000001353 -0.000001200 28 6 -0.000000090 -0.000000711 -0.000001225 29 6 -0.000000560 0.000001931 -0.000000770 30 6 -0.000000257 0.000001079 -0.000001076 31 6 0.000000251 0.000002058 -0.000001043 32 1 0.000000384 -0.000001367 -0.000002058 33 1 0.000000185 -0.000001513 0.000001510 34 1 0.000000428 -0.000002510 0.000000968 35 1 -0.000000281 0.000002102 -0.000002516 36 1 -0.000000143 0.000001583 -0.000002870 37 1 0.000000047 0.000000718 -0.000004241 38 1 -0.000000315 0.000001582 0.000001843 39 1 -0.000000663 0.000002997 0.000000900 40 1 0.000000312 -0.000001512 -0.000000336 41 1 -0.000000709 0.000003670 0.000000869 42 1 0.000000336 -0.000003083 0.000003869 43 1 0.000000786 -0.000003891 -0.000002231 44 1 -0.000000529 0.000001271 0.000006416 45 1 0.000000719 -0.000002690 -0.000002059 46 1 -0.000000297 0.000001923 -0.000000807 47 1 0.000000326 -0.000001328 -0.000001657 48 1 -0.000000585 0.000003366 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006416 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000087 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 70 DE= 6.00D-11 DEPred=-7.61D-12 R=-7.89D+00 Trust test=-7.89D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00237 0.00279 0.00331 0.00428 Eigenvalues --- 0.00547 0.00965 0.01128 0.01410 0.01516 Eigenvalues --- 0.01795 0.01846 0.01885 0.02058 0.02073 Eigenvalues --- 0.02136 0.02143 0.02162 0.02173 0.02182 Eigenvalues --- 0.02188 0.02202 0.02210 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02290 0.02412 Eigenvalues --- 0.02486 0.02517 0.02915 0.03852 0.04804 Eigenvalues --- 0.04899 0.05035 0.05482 0.05575 0.05593 Eigenvalues --- 0.05690 0.05894 0.06244 0.06787 0.07268 Eigenvalues --- 0.07486 0.08103 0.08752 0.09223 0.12378 Eigenvalues --- 0.12822 0.13932 0.15004 0.15735 0.15942 Eigenvalues --- 0.15960 0.15996 0.15999 0.16003 0.16010 Eigenvalues --- 0.16043 0.16050 0.16110 0.16789 0.17005 Eigenvalues --- 0.18047 0.18293 0.19804 0.21066 0.21911 Eigenvalues --- 0.22405 0.22514 0.23152 0.23584 0.23991 Eigenvalues --- 0.24115 0.24324 0.24507 0.24879 0.24941 Eigenvalues --- 0.24992 0.25320 0.25858 0.26184 0.26764 Eigenvalues --- 0.27674 0.28393 0.29225 0.29970 0.31205 Eigenvalues --- 0.32104 0.32534 0.33767 0.34458 0.34508 Eigenvalues --- 0.34542 0.34608 0.34758 0.35026 0.35268 Eigenvalues --- 0.35370 0.35407 0.35426 0.35463 0.35511 Eigenvalues --- 0.35587 0.35609 0.35815 0.35883 0.35993 Eigenvalues --- 0.36357 0.40895 0.41480 0.42317 0.42577 Eigenvalues --- 0.43113 0.43633 0.44804 0.45353 0.45548 Eigenvalues --- 0.46766 0.46854 0.47366 0.47520 0.47816 Eigenvalues --- 0.48068 0.48630 0.49039 0.49894 0.50862 Eigenvalues --- 0.52877 0.54165 0.56630 0.57244 0.61349 Eigenvalues --- 0.61751 0.66051 1.26058 Eigenvalue 1 is 9.87D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50768 -0.50577 -0.47161 -0.46969 -0.06919 D104 D102 D4 D111 D14 1 -0.06441 -0.06250 0.05712 0.05004 -0.03906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.01712929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13090 0.86910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 -0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 -0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 -0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 -0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 -0.00000 0.00000 -0.00000 0.00000 1.96954 A17 1.85536 0.00000 -0.00000 0.00000 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 -0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 -0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 -0.00000 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1.92691 A55 2.14393 0.00000 0.00000 -0.00000 0.00000 2.14393 A56 2.21232 -0.00000 -0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 0.00000 0.00000 -0.00000 0.00000 1.92221 A58 2.10668 -0.00000 -0.00000 0.00000 -0.00000 2.10668 A59 2.25430 -0.00000 0.00000 0.00000 0.00000 2.25430 A60 2.06898 0.00000 0.00000 -0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 -0.00000 0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 0.00000 -0.00000 2.08515 A65 2.07276 0.00000 -0.00000 0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 0.00000 0.00000 2.10945 A70 2.10173 0.00000 0.00000 -0.00000 0.00000 2.10173 A71 2.07199 -0.00000 -0.00000 0.00000 -0.00000 2.07199 A72 2.11017 0.00000 0.00000 -0.00000 0.00000 2.11017 A73 2.07342 -0.00000 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-0.72974 D7 1.39174 0.00000 -0.00000 -0.00000 -0.00000 1.39173 D8 3.10488 -0.00000 0.00000 -0.00000 -0.00000 3.10488 D9 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D10 -0.98547 0.00000 0.00000 -0.00000 0.00000 -0.98546 D11 1.10061 0.00000 0.00000 -0.00000 0.00000 1.10061 D12 -3.12292 -0.00000 0.00000 0.00000 0.00000 -3.12292 D13 2.11047 0.00000 0.00001 -0.00000 0.00000 2.11047 D14 -2.08664 0.00000 0.00001 -0.00000 0.00000 -2.08663 D15 -0.02698 -0.00000 0.00000 -0.00000 0.00000 -0.02698 D16 -0.00542 0.00000 0.00000 -0.00000 0.00000 -0.00542 D17 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 0.00000 0.00000 -3.10515 D19 0.04385 0.00000 -0.00000 0.00000 0.00000 0.04385 D20 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D21 -3.12282 -0.00000 0.00000 -0.00000 -0.00000 -3.12282 D22 0.00415 -0.00000 -0.00000 0.00000 -0.00000 0.00415 D23 -3.13567 -0.00000 -0.00000 0.00000 -0.00000 -3.13567 D24 0.00508 -0.00000 0.00000 -0.00000 0.00000 0.00508 D25 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D26 0.00789 -0.00000 -0.00000 0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 -0.00000 0.00000 -0.00000 -0.92267 D31 1.24537 -0.00000 -0.00000 0.00000 0.00000 1.24537 D32 -2.98937 -0.00000 -0.00000 0.00000 -0.00000 -2.98937 D33 -2.99323 0.00000 -0.00000 0.00000 0.00000 -2.99323 D34 -0.82519 0.00000 0.00000 0.00000 0.00000 -0.82519 D35 1.22325 0.00000 -0.00000 0.00000 0.00000 1.22325 D36 1.17386 0.00000 -0.00000 0.00000 0.00000 1.17386 D37 -2.94128 0.00000 -0.00000 0.00000 0.00000 -2.94128 D38 -0.89283 -0.00000 -0.00000 0.00000 0.00000 -0.89283 D39 1.16710 0.00000 0.00000 -0.00000 0.00000 1.16710 D40 -0.91740 0.00000 0.00000 -0.00000 0.00000 -0.91740 D41 -3.01838 0.00000 0.00000 -0.00000 0.00000 -3.01838 D42 -3.06479 -0.00000 -0.00000 0.00000 0.00000 -3.06479 D43 1.13390 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0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D86 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 3.14066 0.00000 0.00000 -0.00000 0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -3.07850 -0.00000 -0.00002 0.00000 -0.00002 -3.07852 D90 0.06354 -0.00000 -0.00002 0.00000 -0.00002 0.06352 D91 0.06509 -0.00000 -0.00002 0.00000 -0.00002 0.06507 D92 -3.07606 -0.00000 -0.00002 -0.00000 -0.00002 -3.07607 D93 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D96 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D100 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13806 D101 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 0.00000 -0.00000 -0.00000 -0.00000 0.00775 D103 0.00259 0.00000 -0.00000 -0.00000 -0.00000 0.00259 D104 -3.13429 0.00000 -0.00000 -0.00000 -0.00000 -3.13429 D105 3.13916 -0.00000 -0.00000 0.00000 0.00000 3.13916 D106 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D108 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D109 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13554 -0.00000 0.00000 0.00000 0.00000 3.13554 D112 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D113 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.002116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702394 2.567315 2 9 0 -3.564851 -1.123675 1.733696 3 9 0 -6.998865 -1.094728 -1.439052 4 8 0 -0.862917 0.286128 -1.253081 5 7 0 -2.130318 2.033803 0.730933 6 7 0 1.549482 -1.022087 0.232252 7 7 0 -1.827227 2.736091 -0.380891 8 7 0 -3.508318 3.733242 0.739147 9 7 0 8.649970 0.932165 -1.676146 10 6 0 -1.553555 -0.210352 -0.135650 11 6 0 -0.885177 -1.562762 0.261393 12 6 0 -1.430487 0.801080 1.026825 13 6 0 -3.029084 -0.453241 -0.475033 14 6 0 -0.803296 -2.512720 -0.934647 15 6 0 0.478636 -1.383552 0.871189 16 6 0 -3.962356 -0.893977 0.463681 17 6 0 -3.506435 -0.242237 -1.770078 18 6 0 2.650074 -0.968147 1.057083 19 6 0 -5.297374 -1.116855 0.171818 20 6 0 -4.837848 -0.452393 -2.114280 21 6 0 -3.134208 2.638709 1.382311 22 6 0 2.402178 -1.305784 2.364554 23 6 0 -5.712296 -0.886656 -1.131002 24 6 0 3.945756 -0.567257 0.491174 25 6 0 -2.683468 3.743209 -0.332715 26 6 0 5.118688 -0.564351 1.260697 27 6 0 4.019812 -0.175273 -0.853215 28 6 0 6.328871 -0.179691 0.709278 29 6 0 5.225110 0.211026 -1.416344 30 6 0 6.388950 0.211480 -0.636085 31 6 0 7.635379 0.608715 -1.209562 32 1 0 -1.527616 -2.010132 1.026097 33 1 0 -0.372798 1.031088 1.179115 34 1 0 -1.846717 0.399868 1.950829 35 1 0 -0.147289 -2.099191 -1.702062 36 1 0 -1.794230 -2.673868 -1.366770 37 1 0 -0.404508 -3.479779 -0.617664 38 1 0 -1.062265 1.240208 -1.313475 39 1 0 -2.799451 0.089402 -2.522147 40 1 0 -5.985151 -1.457704 0.936422 41 1 0 -5.196030 -0.285549 -3.123826 42 1 0 -3.547705 2.257685 2.305809 43 1 0 3.084942 -1.341291 3.201449 44 1 0 -2.703799 4.507543 -1.097522 45 1 0 5.093525 -0.869053 2.301637 46 1 0 3.113788 -0.177639 -1.448576 47 1 0 7.230034 -0.181840 1.313018 48 1 0 5.271513 0.513551 -2.457123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433093 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599223 4.267180 6.292154 0.000000 5 N 5.062680 3.610136 6.180557 2.932061 0.000000 6 N 2.560014 5.331140 8.710498 3.120467 4.809166 7 N 5.919196 4.731660 6.522325 2.773612 1.349528 8 N 7.143254 4.958020 6.343324 4.780137 2.187931 9 N 9.346074 12.847387 15.781336 9.544181 11.100552 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.362999 2.390089 3.834857 12 C 3.660234 2.959706 6.378203 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417500 2.906462 14 C 3.915958 4.083587 6.375751 2.817535 5.020559 15 C 1.747120 4.142613 7.831581 3.016641 4.301700 16 C 5.223989 1.350447 3.589023 3.734493 3.464056 17 C 6.250340 3.613416 3.610179 2.744930 3.650905 18 C 2.535390 6.253582 9.967384 4.387616 5.654222 19 C 6.531336 2.332626 2.343174 4.864474 4.502166 20 C 7.396604 4.108291 2.353407 4.133660 4.648346 21 C 5.944793 3.803217 6.069121 4.199844 1.340895 22 C 1.710662 6.003047 10.143548 5.126628 5.862173 23 C 7.490730 3.588062 1.339197 4.990671 4.982614 24 C 3.975977 7.632999 11.126038 5.185946 6.613749 25 C 7.060955 5.360359 6.576646 4.014086 2.087915 26 C 4.699280 8.714380 12.425983 6.543852 7.718753 27 C 4.971958 8.069615 11.072482 4.920755 6.724109 28 C 6.073620 9.991310 13.530749 7.469248 8.744021 29 C 6.289087 9.432263 12.293538 6.090679 7.876270 30 C 6.761399 10.318753 13.475331 7.278451 8.818590 31 C 8.185795 11.709359 14.734839 8.504528 10.058093 32 H 2.767668 2.331701 6.070378 3.302922 4.099242 33 H 3.265100 3.890985 7.434962 2.590514 2.072482 34 H 3.397827 2.306580 6.345845 3.353482 2.058718 35 H 4.380765 4.943257 6.929806 2.530505 5.189750 36 H 4.785036 3.892439 5.439406 3.105132 5.164830 37 H 3.825872 4.589977 7.060361 3.846551 5.932682 38 H 5.196696 4.597404 6.380511 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323659 3.848501 40 H 6.934625 2.570034 2.608111 5.837135 5.205053 41 H 8.352129 5.192178 2.596815 4.754194 5.444001 42 H 5.850248 3.429461 6.096980 4.874508 2.130574 43 H 2.445817 6.813325 11.103072 6.170651 6.685331 44 H 7.995418 6.361432 7.067509 4.607970 3.129140 45 H 4.430202 8.680718 12.659763 7.032046 7.942140 46 H 4.902782 7.458288 10.154157 4.008427 6.094373 47 H 6.772693 10.844056 14.521323 8.502924 9.636601 48 H 7.112997 9.915886 12.417134 6.255611 8.201339 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709972 12.708409 0.000000 10 C 3.228484 2.969271 4.487572 10.382216 0.000000 11 C 2.494142 4.447486 5.929315 10.044787 1.559931 12 C 3.582667 2.425558 3.605234 10.437378 1.545798 13 C 4.667666 3.409569 4.385264 11.822112 1.533414 14 C 3.019802 5.376346 7.009334 10.088672 2.549937 15 C 1.298310 4.884277 6.488051 8.866914 2.553414 16 C 5.518182 4.295285 4.657594 12.922246 2.574657 17 C 5.493613 3.690530 4.701132 12.213363 2.546784 18 C 1.376430 5.986265 7.754349 6.861522 4.434790 19 C 6.847779 5.214652 5.200579 14.217661 3.864254 20 C 6.828524 4.715390 5.237292 13.565773 3.841892 21 C 6.054834 2.196944 1.323488 12.293629 3.594415 22 C 2.313933 6.462359 7.935218 7.769851 4.806123 23 C 7.389873 5.364766 5.449626 14.487235 4.329346 24 C 2.452762 6.708199 8.609239 5.392140 5.546414 25 C 6.398836 1.322783 1.352540 11.753876 4.116574 26 C 3.742520 7.863426 9.652282 4.830586 6.825975 27 C 2.828050 6.548817 8.630461 4.831356 5.619480 28 C 4.876448 8.729960 10.586889 3.509128 7.927641 29 C 4.212918 7.561982 9.660481 3.509588 6.911443 30 C 5.069137 8.599091 10.594810 2.591009 7.969428 31 C 6.463473 9.734133 11.736359 1.162633 9.287662 32 H 3.327906 4.959437 6.082094 10.933550 2.142321 33 H 2.967699 2.730571 4.162534 9.464283 2.159623 34 H 4.063205 3.300794 3.916691 11.118397 2.193561 35 H 2.789400 5.286552 7.160536 9.304921 2.828240 36 H 4.057790 5.499154 6.958738 11.053529 2.764505 37 H 3.252796 6.381006 7.968829 10.127646 3.498828 38 H 3.785297 1.921599 4.051129 9.723885 1.932036 39 H 5.266435 3.540502 4.941265 11.511525 2.708778 40 H 7.579994 6.050748 5.754957 15.057349 4.726972 41 H 7.570183 5.291770 5.824226 13.974632 4.711949 42 H 6.406080 3.226031 2.152499 12.899468 4.003569 43 H 3.357925 7.320356 8.676687 7.741388 5.825025 44 H 7.101796 2.102375 2.149452 11.917475 4.950434 45 H 4.106826 8.251656 9.879990 5.631646 7.110410 46 H 2.446493 5.834673 7.995837 5.650908 4.848602 47 H 5.843179 9.665280 11.444186 3.491752 8.902297 48 H 4.841946 7.722858 9.882711 3.492727 7.245332 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526739 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870644 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486441 17 C 3.569546 3.636033 1.396256 3.627671 4.915250 18 C 3.672150 4.447702 5.904688 4.275331 2.218617 19 C 4.435577 4.400265 2.450294 4.834195 5.824306 20 C 4.743453 4.800817 2.441057 4.681249 6.168069 21 C 4.895606 2.530991 3.608453 6.110537 5.430697 22 C 3.911013 4.573588 6.187785 4.755679 2.436432 23 C 5.069217 5.083164 2.796028 5.175029 6.525589 24 C 4.937787 5.573442 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213063 6.560031 6.142635 26 C 6.167806 6.694086 8.331344 6.609506 4.727885 27 C 5.217892 5.847527 7.064505 5.360286 4.119883 28 C 7.359074 7.827540 9.436564 7.682013 5.975010 29 C 6.580025 7.114366 8.334209 6.632684 5.504952 30 C 7.540977 8.016015 9.442837 7.696675 6.304587 31 C 8.915094 9.339612 10.742349 9.001676 7.714767 32 H 1.094368 2.812890 2.632813 2.149826 2.107522 33 H 2.798715 1.093070 3.463422 4.148722 2.578807 34 H 2.762368 1.089956 2.830299 4.230588 3.123056 35 H 2.165038 4.183897 3.538289 1.090999 2.743272 36 H 2.170679 4.235194 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718602 38 H 3.219971 2.409444 2.727477 3.780879 3.745831 39 H 3.760610 3.869852 2.130228 3.643601 4.942689 40 H 5.145526 5.084805 3.426292 5.609419 6.464541 41 H 5.628004 5.708588 3.426351 5.389703 7.026207 42 H 5.085717 2.870560 3.918057 6.386635 5.614994 43 H 4.945182 5.450490 7.189330 5.796372 3.496388 44 H 6.480945 4.457807 5.010258 7.274788 6.979163 45 H 6.355211 6.853993 8.594159 6.924426 4.858816 46 H 4.564459 5.266492 6.225642 4.589148 3.712084 47 H 8.298765 8.720817 10.417307 8.661373 6.871732 48 H 7.043169 7.558926 8.588555 6.955541 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813398 0.000000 19 C 1.384606 2.782693 7.997983 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742938 4.286719 6.824448 4.499871 4.968244 22 C 6.655087 7.289583 1.372928 8.007926 8.556062 23 C 2.367564 2.385271 8.644281 1.386539 1.385669 24 C 7.914906 7.794488 1.469611 9.264961 9.162602 25 C 4.875787 4.315908 7.250868 5.541415 5.041666 26 C 9.121910 9.147792 2.509694 10.487386 10.513592 27 C 8.121931 7.582184 2.480740 9.420575 8.951269 28 C 10.318909 10.143193 3.778383 11.676331 11.521391 29 C 9.442725 8.750454 3.760199 10.724187 10.108924 30 C 10.468097 9.970479 4.270543 11.789290 11.343138 31 C 11.813775 11.188311 5.698898 13.120286 12.550930 32 H 2.736799 3.854838 4.305786 3.967217 4.821426 33 H 4.135535 4.487625 3.626236 5.466238 5.743156 34 H 2.891638 4.124575 4.784494 4.168017 5.118430 35 H 4.549475 3.838849 4.088690 5.567745 4.988307 36 H 3.349527 3.001189 5.341946 4.130806 3.841527 37 H 4.529234 4.629437 4.294595 5.490613 5.573098 38 H 4.015415 2.894840 4.927255 5.069318 4.214405 39 H 3.351799 1.084167 6.605045 3.866798 2.148246 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674009 4.781650 7.097730 4.359218 5.342862 43 H 7.573630 8.328881 2.219606 8.915843 9.582156 44 H 5.761748 4.863843 7.955467 6.322318 5.494446 45 H 9.240546 9.535779 2.743936 10.609822 10.876860 46 H 7.364896 6.628340 2.668007 8.617161 7.984182 47 H 11.247137 11.170537 4.654010 12.613982 12.548041 48 H 9.786550 8.837172 4.627853 11.012308 10.161189 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038996 8.845296 0.000000 24 C 7.822930 2.537244 9.798543 0.000000 25 C 2.089115 7.657113 5.589876 7.950190 0.000000 26 C 8.853512 3.024509 11.096591 1.402835 9.053600 27 C 8.006003 3.774763 9.762027 1.402326 7.781991 28 C 9.896778 4.407601 12.201481 2.424256 9.884187 29 C 9.143539 4.956294 10.996053 2.425097 8.729042 30 C 10.032742 5.215389 12.161045 2.801133 9.740324 31 C 11.261558 6.620122 13.431408 4.229507 10.820005 32 H 4.931506 4.210802 4.840126 5.685581 6.023562 33 H 3.201737 3.816638 6.125735 4.655951 3.870455 34 H 2.644476 4.597121 5.108378 6.051336 4.134326 35 H 6.393961 4.864837 5.724129 4.889798 6.514672 36 H 6.129964 5.779642 4.312883 6.390399 6.560403 37 H 6.991928 4.636525 5.929622 5.351364 7.579341 38 H 3.676413 5.657944 5.116604 5.621740 3.139299 39 H 4.675021 7.272093 3.372335 7.416813 4.261146 40 H 5.010718 8.509402 2.162125 9.980684 6.289778 41 H 5.753926 9.428465 2.144576 9.834624 5.507645 42 H 1.081207 6.935623 5.136536 8.211282 3.148889 43 H 7.604439 1.080658 9.816732 2.947155 8.462683 44 H 3.134863 8.476540 6.176533 8.514349 1.081457 45 H 8.991393 2.727278 11.337949 2.164770 9.417770 46 H 7.415065 4.039686 8.860210 2.146300 7.087057 47 H 10.741406 5.067265 13.189917 3.407412 10.788511 48 H 9.482283 5.898444 11.151827 3.408553 8.844519 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451631 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719135 4.988055 6.826353 6.224586 7.048968 34 H 7.065612 6.527605 8.289607 7.834811 8.634457 35 H 6.234115 4.667626 7.172147 5.855033 7.014124 36 H 7.690389 6.349000 8.747323 7.589216 8.707673 37 H 6.521783 5.527192 7.615100 6.778830 7.731546 38 H 6.934477 5.295558 7.793365 6.371882 7.552334 39 H 8.799672 7.025506 9.687145 8.101307 9.380770 40 H 11.144437 10.244350 12.382247 11.575410 12.584806 41 H 11.211386 9.492080 12.146079 10.571766 11.859497 42 H 9.174013 8.553715 10.297401 9.747077 10.563088 43 H 2.916553 4.321329 4.252447 5.321092 5.296626 44 H 9.616476 8.197280 10.335561 9.023819 10.067133 45 H 1.084911 3.404009 2.130001 3.873921 3.387608 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367501 3.256692 0.000000 34 H 9.997092 2.600973 1.779444 0.000000 35 H 8.255012 3.058772 4.260362 4.740988 0.000000 36 H 9.985869 2.497486 4.714732 4.522949 1.776257 37 H 9.039132 2.474507 4.855651 4.871221 1.774290 38 H 8.721158 4.031732 2.594629 3.460812 3.484217 39 H 10.529874 4.314585 4.524904 4.583842 3.535031 40 H 13.942531 4.492531 6.144224 4.648250 6.438457 41 H 13.004198 5.801147 6.596393 6.118808 5.549819 42 H 11.838003 4.892105 3.585250 2.543787 6.827022 43 H 6.630688 5.143462 4.655533 5.377448 5.921668 44 H 11.050430 6.955089 4.764701 5.186524 7.109863 45 H 4.579665 6.838756 5.895022 7.064007 6.708873 46 H 4.595678 5.569980 4.530128 6.041199 3.793579 47 H 2.674452 8.951057 7.700141 9.117708 8.197062 48 H 2.674571 8.045493 6.734116 8.373301 6.062998 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982286 4.816127 0.000000 39 H 3.159277 4.701262 2.408954 0.000000 40 H 4.934325 6.135760 6.047774 4.950143 0.000000 41 H 4.512600 6.280337 4.763751 2.499239 4.299101 42 H 6.393960 7.165534 4.506871 5.345138 4.649783 43 H 6.815475 5.597769 6.651917 8.332618 9.349357 44 H 7.243789 8.325522 3.662888 4.643133 7.105517 45 H 8.009727 6.750302 7.443908 9.299817 11.177987 46 H 5.506950 4.896218 4.412252 6.015835 9.493022 47 H 9.738008 8.537574 8.813791 10.741165 13.281971 48 H 7.827722 7.179659 6.477091 8.082363 11.921177 41 42 43 44 45 41 H 0.000000 42 H 6.218195 0.000000 43 H 10.473690 7.599132 0.000000 44 H 5.769823 4.166138 9.284370 0.000000 45 H 11.646934 9.189525 2.251018 10.062819 0.000000 46 H 8.477688 8.025067 4.793501 7.477867 4.296685 47 H 13.194825 11.094890 4.700243 11.246424 2.452406 48 H 10.519149 10.173796 6.343578 9.022532 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480058 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007343276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2916 1149. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003254 -0.000002159 2 9 0.000000395 -0.000002399 -0.000000489 3 9 -0.000000362 0.000001427 0.000000240 4 8 -0.000000112 0.000001567 0.000000675 5 7 0.000000032 -0.000000954 0.000003058 6 7 0.000000003 -0.000000153 -0.000001374 7 7 -0.000000248 0.000000344 0.000004095 8 7 -0.000000131 -0.000001088 0.000005569 9 7 -0.000000469 0.000002512 -0.000000644 10 6 -0.000000090 0.000000053 0.000000234 11 6 0.000000141 -0.000000344 -0.000001574 12 6 0.000000258 -0.000001433 0.000001427 13 6 -0.000000229 0.000000318 0.000000302 14 6 -0.000000116 0.000001064 -0.000002895 15 6 0.000000321 -0.000001081 -0.000001850 16 6 0.000000198 -0.000000777 -0.000000220 17 6 -0.000000469 0.000002051 0.000000483 18 6 0.000000453 -0.000001350 -0.000001677 19 6 -0.000000037 -0.000000521 -0.000000188 20 6 -0.000000437 0.000002416 0.000000583 21 6 0.000000298 -0.000002049 0.000004195 22 6 0.000000471 -0.000002828 -0.000002173 23 6 -0.000000063 0.000001126 0.000000430 24 6 0.000000038 -0.000000502 -0.000001471 25 6 -0.000000117 0.000000197 0.000005392 26 6 0.000000419 -0.000001338 -0.000001709 27 6 -0.000000145 0.000001331 -0.000001142 28 6 0.000000094 -0.000000674 -0.000001296 29 6 -0.000000508 0.000001990 -0.000000865 30 6 -0.000000207 0.000001096 -0.000001093 31 6 -0.000000127 0.000001932 -0.000000864 32 1 0.000000377 -0.000001365 -0.000002102 33 1 0.000000197 -0.000001501 0.000001525 34 1 0.000000439 -0.000002528 0.000000984 35 1 -0.000000267 0.000002094 -0.000002545 36 1 -0.000000138 0.000001588 -0.000002860 37 1 0.000000041 0.000000733 -0.000004222 38 1 -0.000000303 0.000001614 0.000001905 39 1 -0.000000635 0.000003007 0.000000864 40 1 0.000000313 -0.000001511 -0.000000343 41 1 -0.000000689 0.000003669 0.000000876 42 1 0.000000374 -0.000003104 0.000003809 43 1 0.000000775 -0.000003901 -0.000002240 44 1 -0.000000495 0.000001227 0.000006423 45 1 0.000000660 -0.000002683 -0.000002108 46 1 -0.000000259 0.000001964 -0.000000818 47 1 0.000000305 -0.000001348 -0.000001662 48 1 -0.000000604 0.000003364 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006423 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000054 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 71 DE= -5.78D-11 DEPred=-7.00D-12 R= 8.25D+00 Trust test= 8.25D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00202 0.00271 0.00331 0.00450 Eigenvalues --- 0.00544 0.00983 0.01187 0.01416 0.01513 Eigenvalues --- 0.01793 0.01873 0.01891 0.02052 0.02073 Eigenvalues --- 0.02136 0.02143 0.02157 0.02171 0.02181 Eigenvalues --- 0.02188 0.02201 0.02210 0.02218 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02293 0.02435 Eigenvalues --- 0.02503 0.02518 0.02916 0.03886 0.04819 Eigenvalues --- 0.04854 0.04940 0.05417 0.05577 0.05604 Eigenvalues --- 0.05688 0.05900 0.06252 0.06790 0.07263 Eigenvalues --- 0.07451 0.08114 0.08638 0.09292 0.12310 Eigenvalues --- 0.12794 0.14133 0.15009 0.15598 0.15935 Eigenvalues --- 0.15958 0.15997 0.15998 0.16004 0.16009 Eigenvalues --- 0.16035 0.16049 0.16112 0.16826 0.16980 Eigenvalues --- 0.17881 0.18177 0.19937 0.20993 0.21962 Eigenvalues --- 0.22441 0.22542 0.23061 0.23473 0.24013 Eigenvalues --- 0.24120 0.24419 0.24553 0.24808 0.24946 Eigenvalues --- 0.24989 0.25316 0.25879 0.26102 0.26735 Eigenvalues --- 0.27828 0.28445 0.29271 0.30063 0.31391 Eigenvalues --- 0.32060 0.32746 0.33637 0.34454 0.34496 Eigenvalues --- 0.34543 0.34612 0.34787 0.35066 0.35256 Eigenvalues --- 0.35363 0.35405 0.35425 0.35452 0.35513 Eigenvalues --- 0.35592 0.35613 0.35787 0.35905 0.35999 Eigenvalues --- 0.36307 0.40838 0.41483 0.42548 0.42714 Eigenvalues --- 0.43041 0.43736 0.44663 0.45295 0.45516 Eigenvalues --- 0.46666 0.46848 0.47384 0.47510 0.47802 Eigenvalues --- 0.48034 0.48432 0.49062 0.49974 0.50783 Eigenvalues --- 0.52974 0.54119 0.56480 0.57266 0.61308 Eigenvalues --- 0.61661 0.65816 1.26131 Eigenvalue 1 is 8.58D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50911 -0.50872 -0.47580 -0.47541 -0.06514 D102 D86 D4 D111 D88 1 -0.06475 -0.06456 0.05295 0.05024 -0.03251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.73101162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73590 0.26410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 -0.00000 0.00000 0.00000 2.89774 R19 2.89050 0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 -0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 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1.92691 A55 2.14393 0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 0.00000 -0.00000 0.00000 0.00000 1.92221 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 0.00000 -0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 0.00000 0.00000 -0.00000 0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 0.00000 -0.00000 0.00000 0.00000 2.10174 A71 2.07199 -0.00000 0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 0.00000 -0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 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0.00000 0.00000 0.00000 -3.14045 D115 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.195418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702386 2.567321 2 9 0 -3.564856 -1.123677 1.733692 3 9 0 -6.998862 -1.094730 -1.439064 4 8 0 -0.862911 0.286132 -1.253074 5 7 0 -2.130320 2.033804 0.730937 6 7 0 1.549483 -1.022085 0.232256 7 7 0 -1.827225 2.736093 -0.380884 8 7 0 -3.508326 3.733237 0.739145 9 7 0 8.649966 0.932162 -1.676160 10 6 0 -1.553555 -0.210351 -0.135647 11 6 0 -0.885176 -1.562760 0.261398 12 6 0 -1.430489 0.801081 1.026829 13 6 0 -3.029083 -0.453241 -0.475035 14 6 0 -0.803295 -2.512720 -0.934641 15 6 0 0.478637 -1.383548 0.871194 16 6 0 -3.962357 -0.893978 0.463676 17 6 0 -3.506432 -0.242234 -1.770081 18 6 0 2.650076 -0.968146 1.057087 19 6 0 -5.297375 -1.116857 0.171810 20 6 0 -4.837844 -0.452391 -2.114286 21 6 0 -3.134215 2.638705 1.382311 22 6 0 2.402178 -1.305778 2.364559 23 6 0 -5.712294 -0.886657 -1.131010 24 6 0 3.945757 -0.567259 0.491175 25 6 0 -2.683469 3.743208 -0.332712 26 6 0 5.118692 -0.564356 1.260695 27 6 0 4.019810 -0.175273 -0.853215 28 6 0 6.328873 -0.179696 0.709273 29 6 0 5.225107 0.211025 -1.416346 30 6 0 6.388950 0.211477 -0.636091 31 6 0 7.635377 0.608712 -1.209571 32 1 0 -1.527615 -2.010129 1.026103 33 1 0 -0.372800 1.031089 1.179122 34 1 0 -1.846722 0.399869 1.950833 35 1 0 -0.147293 -2.099189 -1.702060 36 1 0 -1.794230 -2.673874 -1.366760 37 1 0 -0.404501 -3.479777 -0.617658 38 1 0 -1.062258 1.240212 -1.313468 39 1 0 -2.799447 0.089407 -2.522148 40 1 0 -5.985151 -1.457708 0.936413 41 1 0 -5.196024 -0.285546 -3.123832 42 1 0 -3.547716 2.257680 2.305807 43 1 0 3.084942 -1.341282 3.201455 44 1 0 -2.703799 4.507544 -1.097518 45 1 0 5.093534 -0.869059 2.301634 46 1 0 3.113785 -0.177637 -1.448573 47 1 0 7.230038 -0.181847 1.313011 48 1 0 5.271506 0.513551 -2.457126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599218 4.267181 6.292159 0.000000 5 N 5.062676 3.610137 6.180561 2.932061 0.000000 6 N 2.560013 5.331143 8.710499 3.120462 4.809167 7 N 5.919190 4.731661 6.522330 2.773613 1.349527 8 N 7.143252 4.958017 6.343319 4.780135 2.187931 9 N 9.346076 12.847390 15.781329 9.544171 11.100554 10 C 3.852401 2.893773 5.668544 1.404324 2.473834 11 C 2.830600 3.088872 6.363001 2.390088 3.834856 12 C 3.660231 2.959708 6.378206 2.405260 1.448075 13 C 5.010163 2.369601 4.135215 2.417502 2.906464 14 C 3.915959 4.083584 6.375750 2.817539 5.020560 15 C 1.747120 4.142616 7.831583 3.016636 4.301699 16 C 5.223993 1.350447 3.589023 3.734496 3.464057 17 C 6.250343 3.613416 3.610179 2.744935 3.650907 18 C 2.535391 6.253588 9.967387 4.387611 5.654224 19 C 6.531341 2.332626 2.343174 4.864477 4.502168 20 C 7.396607 4.108291 2.353407 4.133665 4.648348 21 C 5.944791 3.803214 6.069118 4.199843 1.340895 22 C 1.710662 6.003053 10.143552 5.126622 5.862172 23 C 7.490734 3.588061 1.339197 4.990676 4.982617 24 C 3.975978 7.633004 11.126039 5.185940 6.613753 25 C 7.060950 5.360358 6.576646 4.014085 2.087915 26 C 4.699283 8.714389 12.425985 6.543848 7.718759 27 C 4.971957 8.069617 11.072478 4.920747 6.724110 28 C 6.073622 9.991317 13.530749 7.469241 8.744027 29 C 6.289087 9.432264 12.293532 6.090670 7.876271 30 C 6.761401 10.318757 13.475327 7.278443 8.818594 31 C 8.185797 11.709363 14.734834 8.504520 10.058096 32 H 2.767667 2.331701 6.070383 3.302922 4.099240 33 H 3.265095 3.890987 7.434965 2.590512 2.072482 34 H 3.397827 2.306583 6.345847 3.353482 2.058717 35 H 4.380770 4.943253 6.929798 2.530505 5.189750 36 H 4.785035 3.892432 5.439404 3.105143 5.164834 37 H 3.825872 4.589977 7.060365 3.846552 5.932683 38 H 5.196690 4.597407 6.380517 0.976553 2.439290 39 H 6.458756 4.491057 4.495591 2.323665 3.848503 40 H 6.934629 2.570031 2.608113 5.837138 5.205055 41 H 8.352132 5.192178 2.596814 4.754200 5.444003 42 H 5.850248 3.429458 6.096976 4.874507 2.130575 43 H 2.445817 6.813332 11.103076 6.170644 6.685328 44 H 7.995413 6.361431 7.067509 4.607970 3.129140 45 H 4.430208 8.680732 12.659770 7.032045 7.942151 46 H 4.902780 7.458287 10.154151 4.008418 6.094372 47 H 6.772696 10.844065 14.521324 8.502918 9.636608 48 H 7.112996 9.915884 12.417124 6.255600 8.201338 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607759 10.709970 12.708414 0.000000 10 C 3.228484 2.969271 4.487569 10.382214 0.000000 11 C 2.494142 4.447485 5.929312 10.044785 1.559931 12 C 3.582668 2.425557 3.605233 10.437380 1.545798 13 C 4.667667 3.409572 4.385259 11.822108 1.533415 14 C 3.019802 5.376348 7.009331 10.088667 2.549938 15 C 1.298310 4.884275 6.488050 8.866913 2.553414 16 C 5.518183 4.295287 4.657590 12.922244 2.574658 17 C 5.493614 3.690534 4.701126 12.213355 2.546786 18 C 1.376430 5.986265 7.754353 6.861523 4.434792 19 C 6.847780 5.214656 5.200574 14.217658 3.864255 20 C 6.828525 4.715394 5.237286 13.565764 3.841894 21 C 6.054836 2.196944 1.323488 12.293635 3.594413 22 C 2.313933 6.462355 7.935219 7.769855 4.806122 23 C 7.389874 5.364771 5.449621 14.487229 4.329347 24 C 2.452761 6.708200 8.609245 5.392141 5.546415 25 C 6.398835 1.322783 1.352540 11.753876 4.116572 26 C 3.742520 7.863429 9.652293 4.830588 6.825977 27 C 2.828048 6.548815 8.630463 4.831355 5.619478 28 C 4.876447 8.729961 10.586899 3.509130 7.927642 29 C 4.212916 7.561979 9.660485 3.509588 6.911440 30 C 5.069136 8.599090 10.594816 2.591009 7.969426 31 C 6.463472 9.734131 11.736365 1.162633 9.287661 32 H 3.327905 4.959436 6.082089 10.933547 2.142321 33 H 2.967702 2.730569 4.162536 9.464288 2.159623 34 H 4.063208 3.300792 3.916690 11.118402 2.193562 35 H 2.789405 5.286552 7.160532 9.304920 2.828238 36 H 4.057791 5.499162 6.958737 11.053527 2.764509 37 H 3.252792 6.381007 7.968827 10.127636 3.498829 38 H 3.785293 1.921600 4.051128 9.723875 1.932037 39 H 5.266436 3.540505 4.941258 11.511516 2.708780 40 H 7.579995 6.050751 5.754953 15.057347 4.726972 41 H 7.570184 5.291775 5.824219 13.974621 4.711951 42 H 6.406084 3.226032 2.152499 12.899478 4.003567 43 H 3.357925 7.320350 8.676687 7.741393 5.825024 44 H 7.101796 2.102375 2.149452 11.917474 4.950433 45 H 4.106828 8.251662 9.880005 5.631647 7.110417 46 H 2.446491 5.834669 7.995836 5.650907 4.848598 47 H 5.843178 9.665281 11.444198 3.491755 8.902299 48 H 4.841943 7.722853 9.882711 3.492726 7.245327 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523827 2.526741 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870646 2.485843 0.000000 16 C 3.155508 3.098503 1.395145 3.815139 4.486443 17 C 3.569548 3.636035 1.396256 3.627673 4.915252 18 C 3.672151 4.447706 5.904690 4.275332 2.218617 19 C 4.435578 4.400267 2.450294 4.834193 5.824308 20 C 4.743455 4.800819 2.441057 4.681249 6.168071 21 C 4.895604 2.530991 3.608450 6.110535 5.430696 22 C 3.911013 4.573588 6.187787 4.755679 2.436432 23 C 5.069219 5.083167 2.796028 5.175028 6.525591 24 C 4.937787 5.573446 7.042369 5.326469 3.582132 25 C 5.633837 3.474827 4.213061 6.560031 6.142632 26 C 6.167806 6.694093 8.331347 6.609505 4.727886 27 C 5.217890 5.847529 7.064502 5.360283 4.119881 28 C 7.359074 7.827546 9.436565 7.682010 5.975010 29 C 6.580022 7.114367 8.334204 6.632681 5.504950 30 C 7.540975 8.016019 9.442835 7.696672 6.304586 31 C 8.915092 9.339616 10.742346 9.001673 7.714766 32 H 1.094368 2.812887 2.632816 2.149826 2.107521 33 H 2.798714 1.093070 3.463424 4.148723 2.578805 34 H 2.762367 1.089956 2.830302 4.230587 3.123057 35 H 2.165039 4.183897 3.538284 1.090999 2.743276 36 H 2.170679 4.235196 2.692814 1.093000 3.440828 37 H 2.163040 4.699227 4.008577 1.093030 2.718600 38 H 3.219971 2.409444 2.727481 3.780882 3.745827 39 H 3.760614 3.869854 2.130228 3.643606 4.942691 40 H 5.145525 5.084806 3.426292 5.609414 6.464542 41 H 5.628007 5.708590 3.426351 5.389706 7.026209 42 H 5.085714 2.870560 3.918054 6.386632 5.614995 43 H 4.945182 5.450489 7.189332 5.796373 3.496388 44 H 6.480943 4.457806 5.010257 7.274788 6.979161 45 H 6.355215 6.854004 8.594167 6.924427 4.858820 46 H 4.564455 5.266491 6.225637 4.589145 3.712081 47 H 8.298765 8.720824 10.417309 8.661371 6.871732 48 H 7.043165 7.558926 8.588548 6.955537 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813399 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148162 2.424647 0.000000 21 C 3.742935 4.286716 6.824453 4.499869 4.968241 22 C 6.655091 7.289584 1.372928 8.007930 8.556064 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914908 7.794488 1.469611 9.264963 9.162601 25 C 4.875786 4.315906 7.250869 5.541415 5.041665 26 C 9.121915 9.147793 2.509695 10.487391 10.513593 27 C 8.121929 7.582180 2.480740 9.420573 8.951264 28 C 10.318912 10.143192 3.778383 11.676334 11.521389 29 C 9.442722 8.750448 3.760199 10.724184 10.108917 30 C 10.468098 9.970474 4.270543 11.789289 11.343133 31 C 11.813775 11.188306 5.698899 13.120285 12.550924 32 H 2.736802 3.854843 4.305785 3.967221 4.821431 33 H 4.135537 4.487627 3.626239 5.466240 5.743158 34 H 2.891641 4.124577 4.784499 4.168019 5.118432 35 H 4.549468 3.838844 4.088695 5.567738 4.988300 36 H 3.349522 3.001195 5.341946 4.130802 3.841531 37 H 4.529236 4.629442 4.294590 5.490616 5.573103 38 H 4.015418 2.894845 4.927250 5.069323 4.214412 39 H 3.351799 1.084167 6.605047 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674006 4.781646 7.097737 4.359214 5.342858 43 H 7.573634 8.328882 2.219606 8.915848 9.582158 44 H 5.761747 4.863841 7.955468 6.322318 5.494444 45 H 9.240556 9.535784 2.743939 10.609832 10.876866 46 H 7.364892 6.628334 2.668007 8.617156 7.984176 47 H 11.247142 11.170536 4.654010 12.613986 12.548040 48 H 9.786545 8.837162 4.627852 11.012301 10.161178 21 22 23 24 25 21 C 0.000000 22 C 6.868435 0.000000 23 C 5.038993 8.845299 0.000000 24 C 7.822936 2.537245 9.798543 0.000000 25 C 2.089115 7.657110 5.589875 7.950192 0.000000 26 C 8.853523 3.024512 11.096593 1.402835 9.053606 27 C 8.006006 3.774764 9.762023 1.402326 7.781991 28 C 9.896788 4.407603 12.201481 2.424255 9.884191 29 C 9.143543 4.956295 10.996047 2.425097 8.729041 30 C 10.032749 5.215391 12.161042 2.801133 9.740326 31 C 11.261565 6.620125 13.431404 4.229508 10.820007 32 H 4.931502 4.210801 4.840131 5.685580 6.023559 33 H 3.201738 3.816636 6.125737 4.655956 3.870455 34 H 2.644475 4.597124 5.108380 6.051343 4.134325 35 H 6.393957 4.864842 5.724122 4.889801 6.514669 36 H 6.129963 5.779642 4.312882 6.390399 6.560407 37 H 6.991927 4.636522 5.929626 5.351357 7.579341 38 H 3.676413 5.657938 5.116610 5.621735 3.139299 39 H 4.675018 7.272094 3.372335 7.416812 4.261144 40 H 5.010715 8.509405 2.162126 9.980685 6.289778 41 H 5.753923 9.428466 2.144576 9.834622 5.507644 42 H 1.081207 6.935627 5.136532 8.211292 3.148889 43 H 7.604439 1.080658 9.816735 2.947157 8.462680 44 H 3.134863 8.476537 6.176533 8.514351 1.081457 45 H 8.991408 2.727284 11.337957 2.164772 9.417780 46 H 7.415065 4.039685 8.860204 2.146300 7.087054 47 H 10.741418 5.067268 13.189918 3.407412 10.788517 48 H 9.482284 5.898444 11.151817 3.408554 8.844516 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384401 2.788039 0.000000 29 C 2.789101 1.385309 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401189 0.000000 31 C 3.716451 3.716712 2.451633 2.451594 1.428376 32 H 6.805783 6.137789 8.073120 7.516537 8.388707 33 H 5.719142 4.988059 6.826360 6.224590 7.048973 34 H 7.065622 6.527608 8.289615 7.834814 8.634463 35 H 6.234118 4.667627 7.172148 5.855032 7.014124 36 H 7.690388 6.349000 8.747322 7.589215 8.707672 37 H 6.521775 5.527184 7.615091 6.778820 7.731537 38 H 6.934473 5.295550 7.793359 6.371873 7.552326 39 H 8.799672 7.025501 9.687143 8.101299 9.380765 40 H 11.144441 10.244348 12.382250 11.575406 12.584805 41 H 11.211386 9.492074 12.146076 10.571757 11.859490 42 H 9.174027 8.553721 10.297415 9.747084 10.563098 43 H 2.916557 4.321331 4.252452 5.321095 5.296629 44 H 9.616481 8.197279 10.335564 9.023817 10.067134 45 H 1.084911 3.404011 2.129999 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872743 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788615 0.000000 33 H 8.367507 3.256688 0.000000 34 H 9.997098 2.600969 1.779444 0.000000 35 H 8.255012 3.058773 4.260365 4.740989 0.000000 36 H 9.985868 2.497485 4.714735 4.522949 1.776257 37 H 9.039123 2.474510 4.855650 4.871221 1.774290 38 H 8.721149 4.031732 2.594627 3.460812 3.484217 39 H 10.529867 4.314591 4.524907 4.583845 3.535028 40 H 13.942530 4.492532 6.144225 4.648251 6.438449 41 H 13.004190 5.801153 6.596395 6.118811 5.549813 42 H 11.838013 4.892100 3.585252 2.543787 6.827019 43 H 6.630693 5.143461 4.655530 5.377450 5.921674 44 H 11.050431 6.955087 4.764702 5.186523 7.109861 45 H 4.579665 6.838759 5.895032 7.064021 6.708878 46 H 4.595679 5.569976 4.530130 6.041200 3.793580 47 H 2.674454 8.951056 7.700149 9.117717 8.197064 48 H 2.674572 8.045489 6.734118 8.373302 6.062996 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982297 4.816128 0.000000 39 H 3.159289 4.701268 2.408960 0.000000 40 H 4.934317 6.135760 6.047778 4.950143 0.000000 41 H 4.512606 6.280343 4.763757 2.499239 4.299101 42 H 6.393957 7.165533 4.506872 5.345135 4.649778 43 H 6.815475 5.597767 6.651910 8.332619 9.349361 44 H 7.243795 8.325522 3.662888 4.643129 7.105517 45 H 8.009729 6.750296 7.443907 9.299822 11.177996 46 H 5.506950 4.896211 4.412243 6.015828 9.493017 47 H 9.738006 8.537564 8.813785 10.741163 13.281975 48 H 7.827720 7.179650 6.477080 8.082352 11.921171 41 42 43 44 45 41 H 0.000000 42 H 6.218191 0.000000 43 H 10.473692 7.599136 0.000000 44 H 5.769822 4.166138 9.284366 0.000000 45 H 11.646938 9.189544 2.251025 10.062828 0.000000 46 H 8.477680 8.025069 4.793502 7.477864 4.296687 47 H 13.194822 11.094905 4.700248 11.246429 2.452404 48 H 10.519137 10.173800 6.343580 9.022528 4.958738 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8005648833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1629 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3383 3168. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 -0.000003204 -0.000002149 2 9 0.000000502 -0.000002360 -0.000000554 3 9 -0.000000172 0.000001463 0.000000345 4 8 -0.000000642 0.000001365 0.000000504 5 7 0.000000043 -0.000001266 0.000003357 6 7 0.000000491 -0.000000325 -0.000001900 7 7 -0.000000194 0.000000425 0.000003747 8 7 0.000000107 -0.000001003 0.000005629 9 7 -0.000000230 0.000002566 -0.000000659 10 6 0.000000156 0.000000120 0.000000214 11 6 0.000000055 -0.000000489 -0.000001744 12 6 0.000000067 -0.000001391 0.000001508 13 6 0.000000188 0.000000580 0.000000239 14 6 -0.000000031 0.000001205 -0.000002822 15 6 0.000000054 -0.000001137 -0.000001563 16 6 0.000000007 -0.000000883 0.000000019 17 6 -0.000000331 0.000002044 0.000000623 18 6 0.000000016 -0.000001061 -0.000001682 19 6 0.000000246 -0.000000481 -0.000000064 20 6 -0.000000460 0.000002410 0.000000653 21 6 0.000000050 -0.000001860 0.000004107 22 6 0.000000732 -0.000002982 -0.000002029 23 6 -0.000000293 0.000001105 0.000000154 24 6 0.000000156 -0.000000367 -0.000001508 25 6 -0.000000493 0.000000383 0.000005476 26 6 0.000000100 -0.000001444 -0.000001719 27 6 -0.000000227 0.000001095 -0.000000695 28 6 0.000000417 -0.000000534 -0.000001679 29 6 -0.000000274 0.000002112 -0.000000939 30 6 -0.000000108 0.000001059 -0.000000857 31 6 -0.000000542 0.000001824 -0.000000821 32 1 0.000000256 -0.000001430 -0.000002114 33 1 0.000000224 -0.000001567 0.000001475 34 1 0.000000412 -0.000002674 0.000001091 35 1 -0.000000263 0.000002136 -0.000002497 36 1 -0.000000221 0.000001637 -0.000002871 37 1 0.000000030 0.000000740 -0.000004136 38 1 -0.000000386 0.000001561 0.000001982 39 1 -0.000000487 0.000003035 0.000000787 40 1 0.000000253 -0.000001492 -0.000000464 41 1 -0.000000653 0.000003650 0.000000954 42 1 0.000000473 -0.000003161 0.000003658 43 1 0.000000757 -0.000003937 -0.000002311 44 1 -0.000000418 0.000001185 0.000006403 45 1 0.000000403 -0.000002652 -0.000002192 46 1 -0.000000331 0.000001978 -0.000000805 47 1 0.000000286 -0.000001291 -0.000001839 48 1 -0.000000517 0.000003310 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000087 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 72 DE= -2.82D-11 DEPred=-4.20D-12 R= 6.72D+00 Trust test= 6.72D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00230 0.00298 0.00328 0.00451 Eigenvalues --- 0.00562 0.00985 0.01171 0.01431 0.01514 Eigenvalues --- 0.01797 0.01871 0.01883 0.02062 0.02073 Eigenvalues --- 0.02136 0.02144 0.02156 0.02173 0.02182 Eigenvalues --- 0.02189 0.02203 0.02210 0.02218 0.02238 Eigenvalues --- 0.02251 0.02268 0.02277 0.02292 0.02452 Eigenvalues --- 0.02512 0.02521 0.02919 0.03892 0.04845 Eigenvalues --- 0.04875 0.04937 0.05501 0.05595 0.05690 Eigenvalues --- 0.05712 0.05908 0.06315 0.06796 0.07141 Eigenvalues --- 0.07471 0.08122 0.08652 0.09272 0.12340 Eigenvalues --- 0.13042 0.14211 0.14971 0.15650 0.15936 Eigenvalues --- 0.15958 0.15991 0.15997 0.16001 0.16006 Eigenvalues --- 0.16034 0.16049 0.16106 0.16729 0.17035 Eigenvalues --- 0.17926 0.18332 0.19642 0.21200 0.21984 Eigenvalues --- 0.22428 0.22651 0.23093 0.23564 0.23979 Eigenvalues --- 0.24110 0.24480 0.24670 0.24868 0.24968 Eigenvalues --- 0.24983 0.25340 0.25911 0.26282 0.26970 Eigenvalues --- 0.27994 0.28376 0.29271 0.30008 0.31476 Eigenvalues --- 0.32143 0.32760 0.33616 0.34455 0.34493 Eigenvalues --- 0.34536 0.34619 0.34764 0.35013 0.35246 Eigenvalues --- 0.35382 0.35405 0.35428 0.35454 0.35513 Eigenvalues --- 0.35598 0.35610 0.35805 0.35921 0.36006 Eigenvalues --- 0.36323 0.40872 0.41506 0.42428 0.42620 Eigenvalues --- 0.43042 0.43584 0.44785 0.45338 0.45539 Eigenvalues --- 0.46772 0.46860 0.47384 0.47496 0.47872 Eigenvalues --- 0.48051 0.48432 0.49078 0.50102 0.50743 Eigenvalues --- 0.53042 0.54133 0.56512 0.57232 0.61586 Eigenvalues --- 0.61713 0.65888 1.26289 Eigenvalue 1 is 8.90D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50949 -0.50770 -0.47695 -0.47517 -0.06521 D104 D102 D4 D111 D88 1 -0.06467 -0.06290 0.05419 0.04974 -0.03391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.53326234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59546 0.40454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.848666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702402 2.567313 2 9 0 -3.564849 -1.123670 1.733698 3 9 0 -6.998869 -1.094725 -1.439042 4 8 0 -0.862919 0.286123 -1.253087 5 7 0 -2.130313 2.033802 0.730927 6 7 0 1.549481 -1.022089 0.232251 7 7 0 -1.827223 2.736088 -0.380899 8 7 0 -3.508310 3.733244 0.739141 9 7 0 8.649968 0.932178 -1.676139 10 6 0 -1.553555 -0.210355 -0.135654 11 6 0 -0.885178 -1.562765 0.261391 12 6 0 -1.430482 0.801079 1.026820 13 6 0 -3.029085 -0.453242 -0.475033 14 6 0 -0.803298 -2.512724 -0.934648 15 6 0 0.478635 -1.383555 0.871187 16 6 0 -3.962356 -0.893975 0.463684 17 6 0 -3.506438 -0.242239 -1.770078 18 6 0 2.650073 -0.968150 1.057083 19 6 0 -5.297375 -1.116851 0.171824 20 6 0 -4.837852 -0.452394 -2.114276 21 6 0 -3.134200 2.638712 1.382307 22 6 0 2.402176 -1.305790 2.364553 23 6 0 -5.712299 -0.886654 -1.130995 24 6 0 3.945755 -0.567257 0.491175 25 6 0 -2.683462 3.743207 -0.332722 26 6 0 5.118688 -0.564357 1.260697 27 6 0 4.019810 -0.175265 -0.853212 28 6 0 6.328870 -0.179693 0.709280 29 6 0 5.225107 0.211038 -1.416339 30 6 0 6.388948 0.211487 -0.636081 31 6 0 7.635377 0.608726 -1.209556 32 1 0 -1.527618 -2.010134 1.026095 33 1 0 -0.372793 1.031086 1.179107 34 1 0 -1.846712 0.399869 1.950826 35 1 0 -0.147291 -2.099196 -1.702064 36 1 0 -1.794232 -2.673872 -1.366771 37 1 0 -0.404510 -3.479783 -0.617665 38 1 0 -1.062264 1.240204 -1.313480 39 1 0 -2.799456 0.089397 -2.522149 40 1 0 -5.985150 -1.457697 0.936430 41 1 0 -5.196036 -0.285552 -3.123821 42 1 0 -3.547695 2.257690 2.305807 43 1 0 3.084940 -1.341298 3.201448 44 1 0 -2.703793 4.507541 -1.097530 45 1 0 5.093526 -0.869065 2.301635 46 1 0 3.113786 -0.177627 -1.448572 47 1 0 7.230033 -0.181846 1.313020 48 1 0 5.271509 0.513569 -2.457117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433090 0.000000 3 F 8.744899 4.675427 0.000000 4 O 4.599226 4.267180 6.292155 0.000000 5 N 5.062683 3.610135 6.180558 2.932061 0.000000 6 N 2.560014 5.331138 8.710499 3.120468 4.809161 7 N 5.919199 4.731659 6.522325 2.773612 1.349528 8 N 7.143257 4.958019 6.343325 4.780137 2.187931 9 N 9.346074 12.847383 15.781339 9.544180 11.100540 10 C 3.852403 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.362999 2.390089 3.834856 12 C 3.660236 2.959706 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083590 6.375754 2.817534 5.020559 15 C 1.747120 4.142611 7.831581 3.016642 4.301699 16 C 5.223987 1.350447 3.589023 3.734494 3.464055 17 C 6.250341 3.613416 3.610179 2.744930 3.650906 18 C 2.535390 6.253578 9.967384 4.387618 5.654218 19 C 6.531334 2.332626 2.343174 4.864474 4.502165 20 C 7.396604 4.108291 2.353407 4.133661 4.648346 21 C 5.944795 3.803216 6.069121 4.199844 1.340895 22 C 1.710662 6.003043 10.143547 5.126631 5.862172 23 C 7.490729 3.588062 1.339197 4.990672 4.982614 24 C 3.975977 7.632995 11.126039 5.185947 6.613742 25 C 7.060958 5.360358 6.576646 4.014086 2.087915 26 C 4.699280 8.714377 12.425984 6.543855 7.718749 27 C 4.971957 8.069611 11.072484 4.920754 6.724098 28 C 6.073620 9.991306 13.530751 7.469250 8.744015 29 C 6.289087 9.432259 12.293540 6.090677 7.876257 30 C 6.761399 10.318749 13.475333 7.278451 8.818580 31 C 8.185795 11.709355 14.734842 8.504528 10.058082 32 H 2.767668 2.331701 6.070377 3.302922 4.099242 33 H 3.265105 3.890985 7.434962 2.590514 2.072482 34 H 3.397828 2.306580 6.345845 3.353482 2.058718 35 H 4.380765 4.943260 6.929811 2.530504 5.189749 36 H 4.785034 3.892443 5.439410 3.105130 5.164831 37 H 3.825869 4.589980 7.060364 3.846550 5.932682 38 H 5.196699 4.597405 6.380513 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323660 3.848502 40 H 6.934621 2.570033 2.608111 5.837136 5.205053 41 H 8.352129 5.192178 2.596815 4.754195 5.444001 42 H 5.850248 3.429461 6.096981 4.874508 2.130574 43 H 2.445817 6.813321 11.103070 6.170654 6.685330 44 H 7.995422 6.361431 7.067509 4.607970 3.129140 45 H 4.430202 8.680716 12.659763 7.032051 7.942141 46 H 4.902782 7.458284 10.154160 4.008423 6.094359 47 H 6.772693 10.844052 14.521324 8.502927 9.636597 48 H 7.112997 9.915881 12.417137 6.255608 8.201323 6 7 8 9 10 6 N 0.000000 7 N 5.089399 0.000000 8 N 6.960702 2.252745 0.000000 9 N 7.607761 10.709961 12.708393 0.000000 10 C 3.228483 2.969270 4.487572 10.382214 0.000000 11 C 2.494142 4.447485 5.929315 10.044788 1.559931 12 C 3.582662 2.425558 3.605234 10.437368 1.545798 13 C 4.667666 3.409569 4.385264 11.822112 1.533415 14 C 3.019804 5.376345 7.009334 10.088676 2.549937 15 C 1.298310 4.884277 6.488050 8.866915 2.553414 16 C 5.518181 4.295284 4.657594 12.922244 2.574658 17 C 5.493615 3.690531 4.701133 12.213365 2.546785 18 C 1.376430 5.986263 7.754345 6.861522 4.434790 19 C 6.847779 5.214652 5.200578 14.217660 3.864255 20 C 6.828526 4.715390 5.237293 13.565777 3.841892 21 C 6.054829 2.196944 1.323488 12.293614 3.594415 22 C 2.313933 6.462360 7.935217 7.769852 4.806123 23 C 7.389874 5.364766 5.449626 14.487237 4.329346 24 C 2.452761 6.708195 8.609232 5.392141 5.546413 25 C 6.398832 1.322783 1.352540 11.753863 4.116574 26 C 3.742520 7.863425 9.652278 4.830586 6.825975 27 C 2.828050 6.548806 8.630447 4.831356 5.619477 28 C 4.876448 8.729956 10.586882 3.509128 7.927640 29 C 4.212918 7.561969 9.660466 3.509588 6.911439 30 C 5.069137 8.599082 10.594797 2.591009 7.969425 31 C 6.463473 9.734122 11.736344 1.162633 9.287660 32 H 3.327906 4.959437 6.082094 10.933550 2.142321 33 H 2.967693 2.730571 4.162534 9.464271 2.159623 34 H 4.063200 3.300794 3.916692 11.118386 2.193561 35 H 2.789403 5.286551 7.160536 9.304927 2.828240 36 H 4.057792 5.499154 6.958739 11.053534 2.764505 37 H 3.252799 6.381005 7.968830 10.127653 3.498828 38 H 3.785296 1.921599 4.051129 9.723880 1.932036 39 H 5.266438 3.540503 4.941266 11.511530 2.708778 40 H 7.579993 6.050748 5.754957 15.057347 4.726972 41 H 7.570186 5.291770 5.824227 13.974637 4.711950 42 H 6.406075 3.226031 2.152499 12.899452 4.003570 43 H 3.357925 7.320358 8.676686 7.741388 5.825025 44 H 7.101793 2.102375 2.149452 11.917462 4.950434 45 H 4.106826 8.251659 9.879990 5.631647 7.110412 46 H 2.446493 5.834658 7.995821 5.650908 4.848598 47 H 5.843179 9.665278 11.444181 3.491752 8.902297 48 H 4.841946 7.722841 9.882691 3.492727 7.245327 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067057 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815145 4.486440 17 C 3.569546 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447698 5.904688 4.275333 2.218617 19 C 4.435577 4.400265 2.450294 4.834198 5.824305 20 C 4.743453 4.800817 2.441057 4.681251 6.168070 21 C 4.895606 2.530991 3.608454 6.110538 5.430695 22 C 3.911013 4.573587 6.187785 4.755679 2.436432 23 C 5.069218 5.083164 2.796028 5.175032 6.525589 24 C 4.937787 5.573436 7.042368 5.326472 3.582132 25 C 5.633839 3.474828 4.213063 6.560031 6.142634 26 C 6.167806 6.694083 8.331345 6.609507 4.727885 27 C 5.217892 5.847517 7.064504 5.360290 4.119883 28 C 7.359075 7.827535 9.436564 7.682015 5.975010 29 C 6.580025 7.114355 8.334207 6.632689 5.504952 30 C 7.540977 8.016006 9.442836 7.696679 6.304587 31 C 8.915094 9.339603 10.742348 9.001680 7.714767 32 H 1.094368 2.812891 2.632812 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148721 2.578806 34 H 2.762367 1.089956 2.830300 4.230588 3.123053 35 H 2.165038 4.183896 3.538292 1.090999 2.743273 36 H 2.170679 4.235195 2.692815 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718602 38 H 3.219971 2.409444 2.727479 3.780878 3.745831 39 H 3.760611 3.869852 2.130228 3.643602 4.942691 40 H 5.145526 5.084805 3.426292 5.609422 6.464540 41 H 5.628005 5.708589 3.426351 5.389706 7.026208 42 H 5.085717 2.870560 3.918058 6.386636 5.614992 43 H 4.945182 5.450489 7.189329 5.796372 3.496388 44 H 6.480944 4.457806 5.010258 7.274787 6.979163 45 H 6.355211 6.853993 8.594161 6.924426 4.858817 46 H 4.564460 5.266479 6.225641 4.589154 3.712084 47 H 8.298766 8.720813 10.417307 8.661374 6.871732 48 H 7.043170 7.558913 8.588553 6.955547 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639415 6.813400 0.000000 19 C 1.384606 2.782693 7.997982 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742938 4.286720 6.824444 4.499872 4.968245 22 C 6.655085 7.289584 1.372928 8.007924 8.556062 23 C 2.367564 2.385271 8.644281 1.386539 1.385669 24 C 7.914904 7.794490 1.469611 9.264960 9.162604 25 C 4.875786 4.315909 7.250865 5.541414 5.041667 26 C 9.121909 9.147795 2.509694 10.487385 10.513594 27 C 8.121929 7.582186 2.480740 9.420574 8.951272 28 C 10.318907 10.143196 3.778383 11.676331 11.521394 29 C 9.442723 8.750456 3.760199 10.724187 10.108927 30 C 10.468095 9.970481 4.270543 11.789289 11.343141 31 C 11.813773 11.188314 5.698898 13.120285 12.550934 32 H 2.736798 3.854836 4.305786 3.967216 4.821425 33 H 4.135535 4.487626 3.626231 5.466238 5.743156 34 H 2.891638 4.124575 4.784488 4.168017 5.118430 35 H 4.549478 3.838852 4.088692 5.567749 4.988311 36 H 3.349531 3.001190 5.341947 4.130811 3.841530 37 H 4.529237 4.629439 4.294597 5.490616 5.573101 38 H 4.015416 2.894842 4.927255 5.069320 4.214407 39 H 3.351799 1.084167 6.605049 3.866798 2.148245 40 H 2.152434 3.866075 8.649930 1.083436 3.410826 41 H 3.842179 2.165465 8.916688 3.400383 1.084119 42 H 3.674010 4.781651 7.097724 4.359218 5.342864 43 H 7.573627 8.328882 2.219606 8.915840 9.582156 44 H 5.761748 4.863843 7.955465 6.322318 5.494445 45 H 9.240545 9.535782 2.743937 10.609821 10.876863 46 H 7.364894 6.628342 2.668007 8.617160 7.984185 47 H 11.247136 11.170540 4.654010 12.613981 12.548044 48 H 9.786548 8.837174 4.627853 11.012307 10.161192 21 22 23 24 25 21 C 0.000000 22 C 6.868432 0.000000 23 C 5.038996 8.845295 0.000000 24 C 7.822922 2.537244 9.798543 0.000000 25 C 2.089115 7.657113 5.589875 7.950184 0.000000 26 C 8.853507 3.024509 11.096591 1.402835 9.053598 27 C 8.005989 3.774763 9.762028 1.402326 7.781979 28 C 9.896770 4.407601 12.201482 2.424256 9.884182 29 C 9.143524 4.956294 10.996054 2.425097 8.729027 30 C 10.032729 5.215389 12.161046 2.801133 9.740314 31 C 11.261544 6.620122 13.431410 4.229508 10.819993 32 H 4.931507 4.210802 4.840124 5.685581 6.023562 33 H 3.201737 3.816638 6.125735 4.655943 3.870455 34 H 2.644476 4.597118 5.108378 6.051329 4.134326 35 H 6.393961 4.864838 5.724133 4.889801 6.514671 36 H 6.129966 5.779642 4.312887 6.390401 6.560403 37 H 6.991929 4.636524 5.929625 5.351368 7.579341 38 H 3.676413 5.657946 5.116606 5.621738 3.139299 39 H 4.675022 7.272096 3.372335 7.416817 4.261147 40 H 5.010718 8.509398 2.162125 9.980682 6.289778 41 H 5.753927 9.428466 2.144576 9.834628 5.507646 42 H 1.081207 6.935619 5.136537 8.211273 3.148889 43 H 7.604436 1.080658 9.816730 2.947155 8.462684 44 H 3.134863 8.476542 6.176533 8.514344 1.081457 45 H 8.991392 2.727279 11.337950 2.164771 9.417772 46 H 7.415050 4.039686 8.860212 2.146300 7.087041 47 H 10.741400 5.067265 13.189918 3.407412 10.788508 48 H 9.482265 5.898444 11.151828 3.408553 8.844500 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719130 4.988042 6.826347 6.224573 7.048957 34 H 7.065607 6.527594 8.289600 7.834799 8.634447 35 H 6.234117 4.667632 7.172150 5.855039 7.014128 36 H 7.690390 6.349005 8.747325 7.589221 8.707677 37 H 6.521784 5.527199 7.615103 6.778837 7.731552 38 H 6.934478 5.295552 7.793364 6.371875 7.552330 39 H 8.799677 7.025510 9.687150 8.101310 9.380775 40 H 11.144435 10.244349 12.382245 11.575408 12.584804 41 H 11.211390 9.492084 12.146083 10.571771 11.859501 42 H 9.174007 8.553702 10.297392 9.747062 10.563075 43 H 2.916553 4.321329 4.252448 5.321092 5.296626 44 H 9.616475 8.197268 10.335557 9.023804 10.067123 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367490 3.256694 0.000000 34 H 9.997081 2.600974 1.779444 0.000000 35 H 8.255017 3.058772 4.260360 4.740988 0.000000 36 H 9.985874 2.497486 4.714732 4.522951 1.776257 37 H 9.039138 2.474507 4.855650 4.871221 1.774290 38 H 8.721153 4.031732 2.594628 3.460812 3.484216 39 H 10.529878 4.314584 4.524905 4.583843 3.535033 40 H 13.942529 4.492530 6.144224 4.648250 6.438461 41 H 13.004203 5.801145 6.596393 6.118809 5.549823 42 H 11.837988 4.892106 3.585250 2.543787 6.827023 43 H 6.630689 5.143461 4.655533 5.377444 5.921669 44 H 11.050418 6.955089 4.764701 5.186524 7.109862 45 H 4.579665 6.838756 5.895022 7.064004 6.708874 46 H 4.595679 5.569981 4.530112 6.041187 3.793587 47 H 2.674453 8.951056 7.700136 9.117702 8.197065 48 H 2.674571 8.045494 6.734100 8.373288 6.063006 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982286 4.816126 0.000000 39 H 3.159276 4.701263 2.408957 0.000000 40 H 4.934330 6.135763 6.047775 4.950143 0.000000 41 H 4.512602 6.280339 4.763753 2.499239 4.299101 42 H 6.393963 7.165535 4.506872 5.345139 4.649783 43 H 6.815475 5.597768 6.651919 8.332621 9.349352 44 H 7.243789 8.325522 3.662888 4.643133 7.105516 45 H 8.009727 6.750301 7.443911 9.299823 11.177984 46 H 5.506956 4.896228 4.412243 6.015837 9.493021 47 H 9.738009 8.537575 8.813791 10.741170 13.281969 48 H 7.827728 7.179669 6.477081 8.082365 11.921176 41 42 43 44 45 41 H 0.000000 42 H 6.218197 0.000000 43 H 10.473691 7.599128 0.000000 44 H 5.769824 4.166138 9.284372 0.000000 45 H 11.646938 9.189522 2.251019 10.062823 0.000000 46 H 8.477692 8.025052 4.793501 7.477851 4.296686 47 H 13.194829 11.094882 4.700244 11.246422 2.452406 48 H 10.519154 10.173779 6.343578 9.022513 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758355 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8008232037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2452 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2308 1071. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003243 -0.000002234 2 9 0.000000401 -0.000002406 -0.000000501 3 9 -0.000000342 0.000001431 0.000000257 4 8 -0.000000186 0.000001571 0.000000751 5 7 0.000000065 -0.000000934 0.000003009 6 7 -0.000000168 -0.000000241 -0.000001393 7 7 -0.000000243 0.000000361 0.000004080 8 7 -0.000000106 -0.000001155 0.000005623 9 7 -0.000000498 0.000002502 -0.000000640 10 6 -0.000000120 0.000000058 0.000000156 11 6 0.000000200 -0.000000380 -0.000001585 12 6 0.000000273 -0.000001423 0.000001426 13 6 -0.000000214 0.000000352 0.000000213 14 6 -0.000000101 0.000001093 -0.000002896 15 6 0.000000325 -0.000001055 -0.000001872 16 6 0.000000306 -0.000000741 -0.000000245 17 6 -0.000000371 0.000002031 0.000000637 18 6 0.000000429 -0.000001289 -0.000001713 19 6 0.000000016 -0.000000534 -0.000000095 20 6 -0.000000386 0.000002425 0.000000572 21 6 0.000000205 -0.000001954 0.000004191 22 6 0.000000525 -0.000002862 -0.000002041 23 6 -0.000000202 0.000001113 0.000000315 24 6 0.000000137 -0.000000474 -0.000001475 25 6 -0.000000117 0.000000152 0.000005419 26 6 0.000000411 -0.000001336 -0.000001732 27 6 -0.000000147 0.000001317 -0.000001130 28 6 0.000000108 -0.000000601 -0.000001546 29 6 -0.000000280 0.000002000 -0.000000727 30 6 -0.000000198 0.000001097 -0.000001100 31 6 -0.000000254 0.000001888 -0.000000789 32 1 0.000000372 -0.000001375 -0.000002086 33 1 0.000000202 -0.000001516 0.000001518 34 1 0.000000417 -0.000002537 0.000000994 35 1 -0.000000286 0.000002096 -0.000002512 36 1 -0.000000138 0.000001598 -0.000002860 37 1 0.000000038 0.000000730 -0.000004217 38 1 -0.000000333 0.000001577 0.000001888 39 1 -0.000000617 0.000003016 0.000000877 40 1 0.000000281 -0.000001516 -0.000000359 41 1 -0.000000702 0.000003663 0.000000893 42 1 0.000000373 -0.000003108 0.000003789 43 1 0.000000810 -0.000003908 -0.000002232 44 1 -0.000000489 0.000001250 0.000006407 45 1 0.000000596 -0.000002690 -0.000002089 46 1 -0.000000319 0.000001952 -0.000000818 47 1 0.000000296 -0.000001338 -0.000001690 48 1 -0.000000598 0.000003343 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000039 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 73 DE= 9.55D-12 DEPred=-9.85D-12 R=-9.70D-01 Trust test=-9.70D-01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00244 0.00275 0.00330 0.00465 Eigenvalues --- 0.00555 0.00990 0.01197 0.01436 0.01515 Eigenvalues --- 0.01798 0.01872 0.01885 0.02062 0.02073 Eigenvalues --- 0.02136 0.02144 0.02158 0.02173 0.02182 Eigenvalues --- 0.02190 0.02203 0.02211 0.02218 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02293 0.02454 Eigenvalues --- 0.02516 0.02557 0.02919 0.03894 0.04835 Eigenvalues --- 0.04889 0.04953 0.05500 0.05599 0.05684 Eigenvalues --- 0.05711 0.05903 0.06373 0.06802 0.07314 Eigenvalues --- 0.07480 0.08122 0.08744 0.09280 0.12335 Eigenvalues --- 0.12988 0.14141 0.15100 0.15680 0.15927 Eigenvalues --- 0.15956 0.15996 0.15997 0.16003 0.16011 Eigenvalues --- 0.16035 0.16057 0.16105 0.16797 0.17025 Eigenvalues --- 0.17912 0.18266 0.19897 0.21085 0.21985 Eigenvalues --- 0.22443 0.22615 0.23070 0.23514 0.23997 Eigenvalues --- 0.24123 0.24472 0.24629 0.24843 0.24984 Eigenvalues --- 0.24994 0.25356 0.25891 0.26315 0.26867 Eigenvalues --- 0.28135 0.28417 0.29317 0.30164 0.31578 Eigenvalues --- 0.32115 0.32750 0.33682 0.34453 0.34497 Eigenvalues --- 0.34542 0.34630 0.34774 0.35055 0.35237 Eigenvalues --- 0.35381 0.35405 0.35431 0.35461 0.35517 Eigenvalues --- 0.35604 0.35612 0.35831 0.35930 0.36016 Eigenvalues --- 0.36286 0.40897 0.41467 0.42534 0.42618 Eigenvalues --- 0.43091 0.43696 0.45021 0.45324 0.45545 Eigenvalues --- 0.46692 0.46861 0.47417 0.47533 0.47832 Eigenvalues --- 0.48112 0.48546 0.49120 0.50169 0.50719 Eigenvalues --- 0.53015 0.54132 0.56498 0.57283 0.61504 Eigenvalues --- 0.61609 0.65894 1.26229 Eigenvalue 1 is 9.34D-05 Eigenvector: D91 D92 D89 D90 D86 1 0.50964 0.50850 0.47626 0.47513 0.06550 D104 D102 D4 D111 D88 1 0.06536 0.06423 -0.05383 -0.05035 0.03339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.77732267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86944 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A39 2.08242 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04279 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2.10668 A59 2.25430 0.00000 0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07199 -0.00000 0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 -0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A75 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 -0.00000 0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A83 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D4 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D5 -2.80974 0.00000 0.00000 0.00000 0.00000 -2.80974 D6 -0.72973 -0.00000 0.00000 0.00000 0.00000 -0.72973 D7 1.39174 0.00000 0.00000 0.00000 0.00000 1.39174 D8 3.10488 -0.00000 0.00000 -0.00000 -0.00000 3.10488 D9 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D10 -0.98546 -0.00000 0.00000 -0.00000 -0.00000 -0.98547 D11 1.10061 0.00000 0.00000 -0.00000 -0.00000 1.10061 D12 -3.12292 -0.00000 0.00000 -0.00000 -0.00000 -3.12292 D13 2.11047 -0.00000 0.00000 -0.00001 -0.00001 2.11047 D14 -2.08663 0.00000 0.00000 -0.00001 -0.00001 -2.08664 D15 -0.02698 -0.00000 0.00000 -0.00001 -0.00001 -0.02699 D16 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D17 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 0.00000 0.00000 -3.10515 D19 0.04385 -0.00000 0.00000 0.00000 0.00000 0.04386 D20 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D21 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D22 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D23 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D24 0.00508 -0.00000 0.00000 -0.00000 -0.00000 0.00508 D25 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 0.00000 -0.00001 -0.00001 -0.92268 D31 1.24538 -0.00000 0.00000 -0.00001 -0.00001 1.24537 D32 -2.98937 -0.00000 0.00000 -0.00001 -0.00001 -2.98938 D33 -2.99323 0.00000 0.00000 -0.00001 -0.00001 -2.99324 D34 -0.82519 -0.00000 0.00000 -0.00001 -0.00001 -0.82519 D35 1.22326 -0.00000 0.00000 -0.00001 -0.00001 1.22325 D36 1.17387 -0.00000 0.00000 -0.00001 -0.00001 1.17386 D37 -2.94127 -0.00000 0.00000 -0.00001 -0.00001 -2.94128 D38 -0.89283 -0.00000 0.00000 -0.00001 -0.00001 -0.89284 D39 1.16710 0.00000 0.00000 0.00000 0.00000 1.16710 D40 -0.91740 0.00000 0.00000 0.00000 0.00000 -0.91740 D41 -3.01838 0.00000 0.00000 0.00000 0.00000 -3.01838 D42 -3.06479 -0.00000 0.00000 -0.00000 -0.00000 -3.06479 D43 1.13390 -0.00000 0.00000 -0.00000 -0.00000 1.13390 D44 -0.96708 -0.00000 0.00000 -0.00000 -0.00000 -0.96708 D45 -0.95853 -0.00000 0.00000 -0.00000 -0.00000 -0.95853 D46 -3.04303 -0.00000 0.00000 -0.00000 -0.00000 -3.04303 D47 1.13918 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-2.18048 0.00000 0.00000 -0.00001 -0.00001 -2.18049 D66 0.93323 -0.00000 0.00000 -0.00001 -0.00001 0.93322 D67 -0.11506 -0.00000 0.00000 -0.00001 -0.00001 -0.11506 D68 2.99866 -0.00000 0.00000 -0.00001 -0.00001 2.99865 D69 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D71 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D72 -0.00469 0.00000 0.00000 0.00000 0.00000 -0.00469 D73 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D74 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D78 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D85 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.07852 -0.00000 0.00000 -0.00001 -0.00001 -3.07852 D90 0.06353 -0.00000 0.00000 -0.00001 -0.00001 0.06352 D91 0.06508 0.00000 0.00000 -0.00001 -0.00001 0.06507 D92 -3.07607 -0.00000 0.00000 -0.00001 -0.00001 -3.07608 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D96 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D97 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D101 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D103 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D104 -3.13429 0.00000 0.00000 -0.00000 -0.00000 -3.13429 D105 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D106 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D108 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D109 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13554 -0.00000 0.00000 0.00000 0.00000 3.13554 D112 -0.00380 -0.00000 0.00000 0.00000 0.00000 -0.00380 D113 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.150989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702384 2.567320 2 9 0 -3.564856 -1.123682 1.733691 3 9 0 -6.998861 -1.094731 -1.439067 4 8 0 -0.862913 0.286135 -1.253073 5 7 0 -2.130323 2.033803 0.730940 6 7 0 1.549483 -1.022084 0.232255 7 7 0 -1.827226 2.736096 -0.380878 8 7 0 -3.508330 3.733236 0.739149 9 7 0 8.649971 0.932151 -1.676161 10 6 0 -1.553556 -0.210350 -0.135646 11 6 0 -0.885176 -1.562759 0.261397 12 6 0 -1.430492 0.801081 1.026832 13 6 0 -3.029083 -0.453240 -0.475034 14 6 0 -0.803294 -2.512717 -0.934642 15 6 0 0.478637 -1.383546 0.871193 16 6 0 -3.962357 -0.893981 0.463676 17 6 0 -3.506431 -0.242231 -1.770080 18 6 0 2.650076 -0.968143 1.057085 19 6 0 -5.297374 -1.116860 0.171808 20 6 0 -4.837843 -0.452389 -2.114286 21 6 0 -3.134221 2.638703 1.382313 22 6 0 2.402179 -1.305775 2.364557 23 6 0 -5.712293 -0.886657 -1.131012 24 6 0 3.945758 -0.567257 0.491173 25 6 0 -2.683471 3.743210 -0.332706 26 6 0 5.118690 -0.564344 1.260696 27 6 0 4.019814 -0.175284 -0.853219 28 6 0 6.328873 -0.179688 0.709275 29 6 0 5.225111 0.211012 -1.416351 30 6 0 6.388952 0.211473 -0.636092 31 6 0 7.635380 0.608704 -1.209573 32 1 0 -1.527614 -2.010129 1.026102 33 1 0 -0.372804 1.031090 1.179126 34 1 0 -1.846725 0.399866 1.950834 35 1 0 -0.147292 -2.099186 -1.702061 36 1 0 -1.794229 -2.673871 -1.366762 37 1 0 -0.404500 -3.479774 -0.617660 38 1 0 -1.062259 1.240216 -1.313464 39 1 0 -2.799447 0.089413 -2.522146 40 1 0 -5.985151 -1.457713 0.936409 41 1 0 -5.196023 -0.285542 -3.123832 42 1 0 -3.547724 2.257674 2.305807 43 1 0 3.084943 -1.341281 3.201453 44 1 0 -2.703799 4.507548 -1.097510 45 1 0 5.093529 -0.869037 2.301638 46 1 0 3.113790 -0.177655 -1.448580 47 1 0 7.230035 -0.181831 1.313015 48 1 0 5.271514 0.513528 -2.457133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744907 4.675427 0.000000 4 O 4.599217 4.267181 6.292157 0.000000 5 N 5.062675 3.610139 6.180560 2.932061 0.000000 6 N 2.560013 5.331144 8.710498 3.120463 4.809169 7 N 5.919188 4.731664 6.522332 2.773614 1.349528 8 N 7.143251 4.958020 6.343319 4.780134 2.187931 9 N 9.346075 12.847394 15.781331 9.544177 11.100564 10 C 3.852400 2.893773 5.668544 1.404324 2.473834 11 C 2.830600 3.088871 6.363001 2.390088 3.834856 12 C 3.660230 2.959708 6.378205 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906463 14 C 3.915960 4.083582 6.375749 2.817539 5.020560 15 C 1.747120 4.142616 7.831583 3.016637 4.301700 16 C 5.223994 1.350447 3.589023 3.734495 3.464058 17 C 6.250342 3.613416 3.610179 2.744933 3.650905 18 C 2.535390 6.253588 9.967386 4.387612 5.654226 19 C 6.531342 2.332626 2.343174 4.864476 4.502168 20 C 7.396607 4.108291 2.353407 4.133663 4.648346 21 C 5.944791 3.803216 6.069115 4.199842 1.340895 22 C 1.710662 6.003054 10.143552 5.126622 5.862172 23 C 7.490735 3.588062 1.339197 4.990674 4.982616 24 C 3.975978 7.633006 11.126039 5.185941 6.613756 25 C 7.060948 5.360362 6.576649 4.014085 2.087915 26 C 4.699282 8.714388 12.425984 6.543847 7.718757 27 C 4.971958 8.069621 11.072479 4.920754 6.724122 28 C 6.073621 9.991317 13.530749 7.469242 8.744027 29 C 6.289087 9.432269 12.293534 6.090677 7.876284 30 C 6.761400 10.318760 13.475328 7.278447 8.818601 31 C 8.185796 11.709366 14.734836 8.504524 10.058105 32 H 2.767668 2.331700 6.070384 3.302922 4.099240 33 H 3.265093 3.890987 7.434964 2.590513 2.072482 34 H 3.397827 2.306583 6.345846 3.353482 2.058718 35 H 4.380769 4.943252 6.929797 2.530505 5.189750 36 H 4.785035 3.892430 5.439403 3.105142 5.164834 37 H 3.825873 4.589975 7.060363 3.846552 5.932683 38 H 5.196688 4.597407 6.380517 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323663 3.848500 40 H 6.934630 2.570032 2.608113 5.837137 5.205056 41 H 8.352132 5.192178 2.596815 4.754197 5.444001 42 H 5.850249 3.429457 6.096970 4.874505 2.130574 43 H 2.445817 6.813333 11.103077 6.170644 6.685329 44 H 7.995411 6.361436 7.067514 4.607970 3.129140 45 H 4.430205 8.680728 12.659767 7.032041 7.942142 46 H 4.902782 7.458293 10.154154 4.008428 6.094390 47 H 6.772694 10.844064 14.521323 8.502918 9.636605 48 H 7.112996 9.915891 12.417127 6.255610 8.201356 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960710 2.252745 0.000000 9 N 7.607760 10.709978 12.708426 0.000000 10 C 3.228485 2.969272 4.487569 10.382218 0.000000 11 C 2.494142 4.447486 5.929313 10.044786 1.559931 12 C 3.582671 2.425558 3.605234 10.437388 1.545798 13 C 4.667667 3.409574 4.385259 11.822111 1.533415 14 C 3.019801 5.376349 7.009331 10.088666 2.549938 15 C 1.298310 4.884275 6.488051 8.866914 2.553414 16 C 5.518183 4.295290 4.657592 12.922247 2.574658 17 C 5.493613 3.690535 4.701125 12.213358 2.546785 18 C 1.376430 5.986264 7.754355 6.861523 4.434792 19 C 6.847780 5.214659 5.200576 14.217661 3.864255 20 C 6.828524 4.715395 5.237284 13.565767 3.841893 21 C 6.054839 2.196944 1.323488 12.293647 3.594412 22 C 2.313933 6.462353 7.935219 7.769853 4.806122 23 C 7.389874 5.364773 5.449621 14.487232 4.329347 24 C 2.452761 6.708201 8.609248 5.392141 5.546416 25 C 6.398837 1.322783 1.352540 11.753886 4.116573 26 C 3.742520 7.863423 9.652289 4.830587 6.825976 27 C 2.828049 6.548825 8.630476 4.831356 5.619483 28 C 4.876448 8.729958 10.586899 3.509129 7.927642 29 C 4.212917 7.561991 9.660499 3.509588 6.911445 30 C 5.069137 8.599095 10.594824 2.591009 7.969429 31 C 6.463473 9.734138 11.736375 1.162633 9.287665 32 H 3.327905 4.959437 6.082090 10.933548 2.142321 33 H 2.967705 2.730569 4.162535 9.464297 2.159623 34 H 4.063212 3.300793 3.916691 11.118410 2.193561 35 H 2.789403 5.286554 7.160532 9.304918 2.828239 36 H 4.057790 5.499163 6.958737 11.053525 2.764508 37 H 3.252791 6.381008 7.968827 10.127633 3.498829 38 H 3.785293 1.921600 4.051127 9.723881 1.932037 39 H 5.266435 3.540505 4.941256 11.511519 2.708779 40 H 7.579995 6.050755 5.754955 15.057350 4.726972 41 H 7.570182 5.291775 5.824217 13.974622 4.711950 42 H 6.406087 3.226032 2.152499 12.899490 4.003566 43 H 3.357925 7.320349 8.676688 7.741391 5.825024 44 H 7.101796 2.102375 2.149452 11.917482 4.950434 45 H 4.106827 8.251650 9.879993 5.631647 7.110412 46 H 2.446492 5.834687 7.995856 5.650908 4.848607 47 H 5.843179 9.665275 11.444193 3.491754 8.902297 48 H 4.841944 7.722871 9.882732 3.492726 7.245335 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870646 2.485843 0.000000 16 C 3.155507 3.098503 1.395145 3.815138 4.486443 17 C 3.569548 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447707 5.904690 4.275331 2.218617 19 C 4.435578 4.400266 2.450294 4.834191 5.824308 20 C 4.743455 4.800817 2.441057 4.681249 6.168070 21 C 4.895604 2.530991 3.608449 6.110534 5.430697 22 C 3.911013 4.573589 6.187787 4.755679 2.436432 23 C 5.069219 5.083166 2.796028 5.175027 6.525591 24 C 4.937787 5.573449 7.042369 5.326468 3.582132 25 C 5.633838 3.474828 4.213063 6.560032 6.142632 26 C 6.167806 6.694092 8.331345 6.609506 4.727885 27 C 5.217890 5.847539 7.064505 5.360280 4.119882 28 C 7.359074 7.827546 9.436565 7.682011 5.975010 29 C 6.580023 7.114378 8.334209 6.632678 5.504951 30 C 7.540976 8.016025 9.442837 7.696671 6.304587 31 C 8.915093 9.339623 10.742349 9.001671 7.714767 32 H 1.094368 2.812887 2.632817 2.149826 2.107521 33 H 2.798714 1.093070 3.463424 4.148724 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123059 35 H 2.165039 4.183898 3.538284 1.090999 2.743275 36 H 2.170679 4.235195 2.692813 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219970 2.409443 2.727481 3.780882 3.745826 39 H 3.760614 3.869852 2.130228 3.643607 4.942690 40 H 5.145525 5.084806 3.426292 5.609413 6.464543 41 H 5.628007 5.708588 3.426351 5.389706 7.026208 42 H 5.085714 2.870560 3.918050 6.386630 5.614997 43 H 4.945182 5.450490 7.189332 5.796373 3.496388 44 H 6.480944 4.457806 5.010260 7.274790 6.979160 45 H 6.355214 6.853997 8.594162 6.924429 4.858819 46 H 4.564457 5.266506 6.225643 4.589139 3.712082 47 H 8.298765 8.720822 10.417307 8.661372 6.871732 48 H 7.043167 7.558940 8.588554 6.955532 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639421 6.813398 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742935 4.286712 6.824456 4.499868 4.968237 22 C 6.655092 7.289583 1.372928 8.007931 8.556063 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914909 7.794487 1.469611 9.264963 9.162601 25 C 4.875789 4.315907 7.250868 5.541418 5.041666 26 C 9.121914 9.147791 2.509695 10.487390 10.513591 27 C 8.121933 7.582182 2.480740 9.420576 8.951266 28 C 10.318912 10.143191 3.778383 11.676334 11.521388 29 C 9.442726 8.750451 3.760199 10.724187 10.108920 30 C 10.468100 9.970476 4.270543 11.789291 11.343134 31 C 11.813777 11.188308 5.698899 13.120287 12.550925 32 H 2.736802 3.854843 4.305785 3.967221 4.821432 33 H 4.135536 4.487626 3.626241 5.466240 5.743157 34 H 2.891640 4.124575 4.784502 4.168018 5.118430 35 H 4.549467 3.838844 4.088693 5.567737 4.988300 36 H 3.349521 3.001195 5.341946 4.130800 3.841531 37 H 4.529234 4.629442 4.294590 5.490614 5.573103 38 H 4.015419 2.894845 4.927249 5.069323 4.214411 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152433 3.866075 8.649936 1.083436 3.410826 41 H 3.842179 2.165465 8.916685 3.400383 1.084119 42 H 3.674003 4.781640 7.097741 4.359209 5.342852 43 H 7.573635 8.328881 2.219606 8.915849 9.582157 44 H 5.761752 4.863843 7.955466 6.322323 5.494447 45 H 9.240552 9.535780 2.743938 10.609829 10.876862 46 H 7.364897 6.628338 2.668007 8.617161 7.984179 47 H 11.247141 11.170534 4.654010 12.613985 12.548038 48 H 9.786551 8.837168 4.627852 11.012306 10.161182 21 22 23 24 25 21 C 0.000000 22 C 6.868437 0.000000 23 C 5.038990 8.845299 0.000000 24 C 7.822941 2.537245 9.798543 0.000000 25 C 2.089115 7.657109 5.589878 7.950194 0.000000 26 C 8.853521 3.024510 11.096592 1.402835 9.053600 27 C 8.006019 3.774764 9.762025 1.402326 7.782002 28 C 9.896789 4.407602 12.201481 2.424256 9.884189 29 C 9.143557 4.956295 10.996050 2.425097 8.729054 30 C 10.032757 5.215390 12.161043 2.801133 9.740332 31 C 11.261575 6.620124 13.431406 4.229508 10.820014 32 H 4.931502 4.210801 4.840131 5.685581 6.023561 33 H 3.201738 3.816636 6.125736 4.655960 3.870455 34 H 2.644475 4.597126 5.108379 6.051347 4.134326 35 H 6.393957 4.864841 5.724121 4.889799 6.514670 36 H 6.129961 5.779642 4.312881 6.390398 6.560408 37 H 6.991926 4.636523 5.929625 5.351356 7.579341 38 H 3.676412 5.657936 5.116610 5.621735 3.139299 39 H 4.675014 7.272092 3.372335 7.416811 4.261143 40 H 5.010715 8.509407 2.162126 9.980687 6.289782 41 H 5.753918 9.428466 2.144576 9.834621 5.507644 42 H 1.081207 6.935631 5.136526 8.211297 3.148889 43 H 7.604442 1.080658 9.816736 2.947156 8.462679 44 H 3.134863 8.476535 6.176537 8.514350 1.081457 45 H 8.991399 2.727281 11.337953 2.164771 9.417766 46 H 7.415084 4.039686 8.860208 2.146300 7.087072 47 H 10.741416 5.067266 13.189917 3.407412 10.788510 48 H 9.482304 5.898445 11.151822 3.408554 8.844536 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805783 6.137790 8.073121 7.516538 8.388708 33 H 5.719141 4.988071 6.826361 6.224603 7.048981 34 H 7.065621 6.527618 8.289617 7.834824 8.634469 35 H 6.234119 4.667623 7.172149 5.855028 7.014122 36 H 7.690389 6.348996 8.747322 7.589212 8.707671 37 H 6.521778 5.527179 7.615093 6.778815 7.731535 38 H 6.934470 5.295557 7.793358 6.371881 7.552330 39 H 8.799670 7.025503 9.687141 8.101302 9.380766 40 H 11.144441 10.244351 12.382251 11.575410 12.584807 41 H 11.211384 9.492075 12.146074 10.571759 11.859490 42 H 9.174028 8.553734 10.297418 9.747098 10.563108 43 H 2.916555 4.321331 4.252450 5.321094 5.296628 44 H 9.616473 8.197290 10.335560 9.023829 10.067139 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367515 3.256688 0.000000 34 H 9.997105 2.600969 1.779444 0.000000 35 H 8.255011 3.058773 4.260366 4.740989 0.000000 36 H 9.985867 2.497485 4.714735 4.522948 1.776257 37 H 9.039120 2.474509 4.855651 4.871221 1.774290 38 H 8.721154 4.031732 2.594627 3.460811 3.484218 39 H 10.529868 4.314591 4.524905 4.583842 3.535029 40 H 13.942532 4.492533 6.144225 4.648251 6.438448 41 H 13.004190 5.801153 6.596394 6.118808 5.549813 42 H 11.838025 4.892099 3.585253 2.543787 6.827017 43 H 6.630691 5.143461 4.655530 5.377452 5.921673 44 H 11.050437 6.955088 4.764700 5.186523 7.109862 45 H 4.579665 6.838758 5.895024 7.064015 6.708880 46 H 4.595678 5.569978 4.530148 6.041214 3.793572 47 H 2.674454 8.951056 7.700147 9.117717 8.197066 48 H 2.674571 8.045490 6.734135 8.373316 6.062991 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816128 0.000000 39 H 3.159290 4.701269 2.408959 0.000000 40 H 4.934315 6.135758 6.047778 4.950143 0.000000 41 H 4.512606 6.280343 4.763756 2.499239 4.299101 42 H 6.393953 7.165531 4.506870 5.345129 4.649775 43 H 6.815475 5.597767 6.651908 8.332617 9.349363 44 H 7.243796 8.325524 3.662888 4.643130 7.105522 45 H 8.009731 6.750302 7.443899 9.299816 11.177994 46 H 5.506945 4.896202 4.412256 6.015832 9.493022 47 H 9.738008 8.537568 8.813782 10.741161 13.281975 48 H 7.827716 7.179642 6.477093 8.082357 11.921176 41 42 43 44 45 41 H 0.000000 42 H 6.218184 0.000000 43 H 10.473691 7.599141 0.000000 44 H 5.769824 4.166138 9.284364 0.000000 45 H 11.646934 9.189537 2.251021 10.062812 0.000000 46 H 8.477683 8.025087 4.793502 7.477882 4.296686 47 H 13.194820 11.094905 4.700246 11.246420 2.452404 48 H 10.519140 10.173819 6.343580 9.022548 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004608186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3481 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2624 2174. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003227 -0.000002166 2 9 0.000000474 -0.000002368 -0.000000564 3 9 -0.000000173 0.000001456 0.000000334 4 8 -0.000000406 0.000001450 0.000000591 5 7 0.000000101 -0.000001198 0.000003250 6 7 0.000000374 -0.000000236 -0.000001689 7 7 -0.000000189 0.000000370 0.000003796 8 7 0.000000057 -0.000001104 0.000005599 9 7 -0.000000245 0.000002582 -0.000000702 10 6 0.000000079 0.000000092 0.000000180 11 6 0.000000060 -0.000000421 -0.000001732 12 6 0.000000114 -0.000001398 0.000001490 13 6 0.000000072 0.000000513 0.000000232 14 6 -0.000000056 0.000001141 -0.000002872 15 6 0.000000196 -0.000001150 -0.000001605 16 6 -0.000000001 -0.000000894 0.000000060 17 6 -0.000000410 0.000002035 0.000000529 18 6 0.000000124 -0.000001184 -0.000001696 19 6 0.000000197 -0.000000483 -0.000000091 20 6 -0.000000512 0.000002389 0.000000661 21 6 0.000000079 -0.000001817 0.000004138 22 6 0.000000664 -0.000002919 -0.000002085 23 6 -0.000000251 0.000001139 0.000000158 24 6 0.000000140 -0.000000423 -0.000001484 25 6 -0.000000406 0.000000333 0.000005530 26 6 0.000000240 -0.000001402 -0.000001714 27 6 -0.000000182 0.000001209 -0.000000940 28 6 0.000000291 -0.000000562 -0.000001665 29 6 -0.000000213 0.000002065 -0.000000778 30 6 -0.000000041 0.000001133 -0.000001065 31 6 -0.000000704 0.000001749 -0.000000654 32 1 0.000000280 -0.000001410 -0.000002097 33 1 0.000000222 -0.000001536 0.000001487 34 1 0.000000409 -0.000002628 0.000001075 35 1 -0.000000266 0.000002133 -0.000002500 36 1 -0.000000200 0.000001627 -0.000002862 37 1 0.000000029 0.000000746 -0.000004159 38 1 -0.000000376 0.000001574 0.000001949 39 1 -0.000000515 0.000003019 0.000000813 40 1 0.000000269 -0.000001496 -0.000000428 41 1 -0.000000663 0.000003655 0.000000932 42 1 0.000000442 -0.000003130 0.000003717 43 1 0.000000752 -0.000003917 -0.000002303 44 1 -0.000000443 0.000001188 0.000006405 45 1 0.000000514 -0.000002677 -0.000002159 46 1 -0.000000322 0.000001973 -0.000000789 47 1 0.000000282 -0.000001325 -0.000001762 48 1 -0.000000579 0.000003337 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000050 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 74 DE= 1.59D-11 DEPred=-3.15D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00007 0.00218 0.00300 0.00337 0.00474 Eigenvalues --- 0.00558 0.00993 0.01203 0.01439 0.01512 Eigenvalues --- 0.01797 0.01883 0.01907 0.02065 0.02073 Eigenvalues --- 0.02136 0.02145 0.02158 0.02173 0.02182 Eigenvalues --- 0.02190 0.02205 0.02211 0.02218 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02293 0.02453 Eigenvalues --- 0.02518 0.02566 0.02922 0.03901 0.04794 Eigenvalues --- 0.04858 0.04936 0.05502 0.05602 0.05690 Eigenvalues --- 0.05753 0.05899 0.06376 0.06807 0.07233 Eigenvalues --- 0.07453 0.08125 0.08674 0.09296 0.12313 Eigenvalues --- 0.13108 0.14129 0.14923 0.15668 0.15941 Eigenvalues --- 0.15963 0.15994 0.16001 0.16004 0.16020 Eigenvalues --- 0.16049 0.16064 0.16110 0.16759 0.17031 Eigenvalues --- 0.17936 0.18298 0.19768 0.21317 0.21992 Eigenvalues --- 0.22444 0.22600 0.23079 0.23512 0.23992 Eigenvalues --- 0.24126 0.24501 0.24798 0.24852 0.24985 Eigenvalues --- 0.24993 0.25396 0.25904 0.26308 0.26925 Eigenvalues --- 0.28049 0.28380 0.29308 0.30210 0.31687 Eigenvalues --- 0.32144 0.32842 0.33626 0.34452 0.34495 Eigenvalues --- 0.34540 0.34625 0.34783 0.35032 0.35232 Eigenvalues --- 0.35371 0.35404 0.35430 0.35457 0.35512 Eigenvalues --- 0.35596 0.35611 0.35809 0.35941 0.36013 Eigenvalues --- 0.36327 0.41076 0.41469 0.42585 0.42703 Eigenvalues --- 0.43072 0.43634 0.45011 0.45378 0.45532 Eigenvalues --- 0.46721 0.46862 0.47449 0.47557 0.47833 Eigenvalues --- 0.48102 0.48441 0.49168 0.50187 0.50709 Eigenvalues --- 0.53114 0.54142 0.56420 0.57333 0.61518 Eigenvalues --- 0.61744 0.65798 1.26536 Eigenvalue 1 is 7.38D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50675 -0.50639 -0.47425 -0.47389 -0.06575 D104 D86 D4 D111 D14 1 -0.06539 -0.06332 0.05166 0.05033 0.04225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.27942463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03145 0.96855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 0.00000 -0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 0.00000 1.96953 A17 1.85536 0.00000 -0.00000 0.00000 -0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 0.00000 -0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 -0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 -0.00000 0.00000 1.98255 A37 2.10920 -0.00000 -0.00000 0.00000 -0.00000 2.10920 A38 2.19114 0.00000 -0.00000 0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04279 0.00000 0.00000 -0.00000 0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 0.00000 -0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 0.00000 0.00000 2.13395 A43 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 A44 2.09286 0.00000 0.00000 -0.00000 0.00000 2.09286 A45 2.00058 0.00000 0.00000 -0.00000 0.00000 2.00058 A46 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 0.00000 -0.00000 2.20557 A48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 A49 2.11059 0.00000 0.00000 -0.00000 0.00000 2.11059 A50 2.12395 -0.00000 -0.00000 0.00000 -0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 0.00000 0.00000 2.12158 A53 2.09500 0.00000 0.00000 -0.00000 0.00000 2.09500 A54 1.92691 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.140191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702383 2.567320 2 9 0 -3.564856 -1.123680 1.733692 3 9 0 -6.998862 -1.094733 -1.439065 4 8 0 -0.862914 0.286132 -1.253075 5 7 0 -2.130322 2.033803 0.730937 6 7 0 1.549483 -1.022085 0.232255 7 7 0 -1.827226 2.736095 -0.380883 8 7 0 -3.508326 3.733239 0.739146 9 7 0 8.649970 0.932155 -1.676158 10 6 0 -1.553556 -0.210351 -0.135647 11 6 0 -0.885176 -1.562760 0.261398 12 6 0 -1.430491 0.801081 1.026830 13 6 0 -3.029084 -0.453241 -0.475034 14 6 0 -0.803295 -2.512719 -0.934641 15 6 0 0.478637 -1.383547 0.871193 16 6 0 -3.962357 -0.893981 0.463677 17 6 0 -3.506432 -0.242234 -1.770080 18 6 0 2.650076 -0.968143 1.057085 19 6 0 -5.297375 -1.116860 0.171809 20 6 0 -4.837844 -0.452392 -2.114285 21 6 0 -3.134217 2.638706 1.382311 22 6 0 2.402179 -1.305775 2.364558 23 6 0 -5.712294 -0.886658 -1.131010 24 6 0 3.945757 -0.567257 0.491173 25 6 0 -2.683469 3.743210 -0.332710 26 6 0 5.118692 -0.564354 1.260694 27 6 0 4.019812 -0.175273 -0.853216 28 6 0 6.328874 -0.179697 0.709273 29 6 0 5.225109 0.211024 -1.416347 30 6 0 6.388951 0.211475 -0.636091 31 6 0 7.635380 0.608707 -1.209571 32 1 0 -1.527614 -2.010129 1.026103 33 1 0 -0.372803 1.031090 1.179124 34 1 0 -1.846725 0.399868 1.950833 35 1 0 -0.147292 -2.099189 -1.702059 36 1 0 -1.794229 -2.673872 -1.366760 37 1 0 -0.404502 -3.479776 -0.617657 38 1 0 -1.062259 1.240213 -1.313466 39 1 0 -2.799447 0.089409 -2.522147 40 1 0 -5.985152 -1.457712 0.936412 41 1 0 -5.196024 -0.285546 -3.123831 42 1 0 -3.547720 2.257679 2.305806 43 1 0 3.084943 -1.341279 3.201453 44 1 0 -2.703797 4.507547 -1.097515 45 1 0 5.093531 -0.869057 2.301633 46 1 0 3.113787 -0.177636 -1.448575 47 1 0 7.230038 -0.181848 1.313011 48 1 0 5.271510 0.513549 -2.457127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599218 4.267181 6.292157 0.000000 5 N 5.062676 3.610139 6.180560 2.932061 0.000000 6 N 2.560014 5.331144 8.710498 3.120464 4.809169 7 N 5.919189 4.731664 6.522331 2.773613 1.349528 8 N 7.143251 4.958022 6.343323 4.780135 2.187931 9 N 9.346075 12.847393 15.781332 9.544177 11.100561 10 C 3.852401 2.893774 5.668544 1.404324 2.473834 11 C 2.830600 3.088871 6.363001 2.390088 3.834856 12 C 3.660230 2.959708 6.378205 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906463 14 C 3.915959 4.083583 6.375750 2.817538 5.020560 15 C 1.747120 4.142616 7.831583 3.016637 4.301700 16 C 5.223994 1.350447 3.589023 3.734495 3.464058 17 C 6.250342 3.613416 3.610179 2.744932 3.650905 18 C 2.535390 6.253588 9.967386 4.387612 5.654225 19 C 6.531342 2.332626 2.343174 4.864476 4.502169 20 C 7.396607 4.108291 2.353407 4.133663 4.648347 21 C 5.944791 3.803218 6.069119 4.199843 1.340895 22 C 1.710662 6.003054 10.143552 5.126623 5.862172 23 C 7.490735 3.588062 1.339197 4.990674 4.982616 24 C 3.975978 7.633005 11.126039 5.185942 6.613754 25 C 7.060949 5.360362 6.576651 4.014085 2.087915 26 C 4.699282 8.714389 12.425985 6.543849 7.718761 27 C 4.971958 8.069619 11.072479 4.920751 6.724114 28 C 6.073621 9.991318 13.530750 7.469245 8.744030 29 C 6.289087 9.432267 12.293534 6.090675 7.876276 30 C 6.761400 10.318759 13.475329 7.278447 8.818598 31 C 8.185795 11.709365 14.734836 8.504525 10.058101 32 H 2.767668 2.331700 6.070383 3.302922 4.099240 33 H 3.265093 3.890987 7.434964 2.590514 2.072482 34 H 3.397828 2.306583 6.345845 3.353482 2.058718 35 H 4.380769 4.943252 6.929799 2.530506 5.189750 36 H 4.785035 3.892431 5.439404 3.105141 5.164833 37 H 3.825872 4.589975 7.060363 3.846552 5.932683 38 H 5.196689 4.597407 6.380517 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323662 3.848500 40 H 6.934630 2.570032 2.608113 5.837137 5.205056 41 H 8.352132 5.192178 2.596815 4.754197 5.444001 42 H 5.850249 3.429460 6.096975 4.874506 2.130574 43 H 2.445817 6.813332 11.103077 6.170645 6.685329 44 H 7.995411 6.361436 7.067516 4.607970 3.129140 45 H 4.430204 8.680729 12.659768 7.032045 7.942150 46 H 4.902782 7.458290 10.154153 4.008422 6.094376 47 H 6.772694 10.844065 14.521324 8.502921 9.636611 48 H 7.112996 9.915888 12.417127 6.255607 8.201344 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607760 10.709975 12.708420 0.000000 10 C 3.228485 2.969272 4.487570 10.382217 0.000000 11 C 2.494142 4.447486 5.929314 10.044786 1.559931 12 C 3.582670 2.425558 3.605234 10.437386 1.545798 13 C 4.667666 3.409573 4.385262 11.822111 1.533415 14 C 3.019801 5.376349 7.009333 10.088668 2.549938 15 C 1.298310 4.884275 6.488051 8.866914 2.553414 16 C 5.518183 4.295290 4.657595 12.922247 2.574658 17 C 5.493613 3.690534 4.701128 12.213358 2.546785 18 C 1.376430 5.986264 7.754353 6.861522 4.434792 19 C 6.847780 5.214658 5.200579 14.217661 3.864255 20 C 6.828524 4.715395 5.237288 13.565767 3.841893 21 C 6.054838 2.196944 1.323488 12.293642 3.594414 22 C 2.313933 6.462353 7.935218 7.769853 4.806122 23 C 7.389874 5.364773 5.449625 14.487232 4.329347 24 C 2.452761 6.708200 8.609246 5.392141 5.546416 25 C 6.398836 1.322783 1.352540 11.753881 4.116574 26 C 3.742520 7.863428 9.652293 4.830587 6.825978 27 C 2.828049 6.548817 8.630466 4.831355 5.619481 28 C 4.876448 8.729962 10.586900 3.509129 7.927643 29 C 4.212917 7.561983 9.660488 3.509588 6.911443 30 C 5.069137 8.599093 10.594819 2.591009 7.969429 31 C 6.463473 9.734136 11.736370 1.162633 9.287664 32 H 3.327905 4.959437 6.082092 10.933548 2.142321 33 H 2.967704 2.730569 4.162535 9.464294 2.159623 34 H 4.063211 3.300793 3.916691 11.118408 2.193561 35 H 2.789403 5.286554 7.160534 9.304920 2.828239 36 H 4.057790 5.499162 6.958739 11.053527 2.764508 37 H 3.252792 6.381007 7.968829 10.127636 3.498829 38 H 3.785293 1.921600 4.051128 9.723880 1.932037 39 H 5.266435 3.540504 4.941259 11.511519 2.708779 40 H 7.579995 6.050754 5.754959 15.057350 4.726972 41 H 7.570183 5.291775 5.824221 13.974623 4.711950 42 H 6.406086 3.226031 2.152499 12.899484 4.003567 43 H 3.357925 7.320349 8.676686 7.741390 5.825024 44 H 7.101795 2.102375 2.149452 11.917478 4.950434 45 H 4.106827 8.251660 9.880002 5.631647 7.110415 46 H 2.446493 5.834672 7.995839 5.650907 4.848602 47 H 5.843179 9.665283 11.444199 3.491754 8.902300 48 H 4.841945 7.722859 9.882717 3.492726 7.245331 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098503 1.395145 3.815139 4.486443 17 C 3.569548 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447707 5.904690 4.275331 2.218617 19 C 4.435578 4.400266 2.450294 4.834192 5.824308 20 C 4.743455 4.800817 2.441057 4.681250 6.168070 21 C 4.895605 2.530991 3.608451 6.110536 5.430697 22 C 3.911013 4.573589 6.187787 4.755679 2.436432 23 C 5.069219 5.083165 2.796028 5.175027 6.525591 24 C 4.937787 5.573448 7.042369 5.326468 3.582132 25 C 5.633839 3.474828 4.213065 6.560033 6.142632 26 C 6.167806 6.694095 8.331347 6.609504 4.727885 27 C 5.217891 5.847533 7.064504 5.360284 4.119883 28 C 7.359074 7.827548 9.436566 7.682010 5.975010 29 C 6.580024 7.114372 8.334207 6.632682 5.504952 30 C 7.540976 8.016023 9.442837 7.696672 6.304587 31 C 8.915093 9.339620 10.742349 9.001673 7.714767 32 H 1.094368 2.812887 2.632816 2.149826 2.107521 33 H 2.798714 1.093070 3.463424 4.148723 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123058 35 H 2.165039 4.183898 3.538285 1.090999 2.743275 36 H 2.170679 4.235195 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219970 2.409443 2.727481 3.780882 3.745826 39 H 3.760614 3.869852 2.130228 3.643607 4.942690 40 H 5.145525 5.084806 3.426292 5.609414 6.464543 41 H 5.628007 5.708589 3.426351 5.389706 7.026208 42 H 5.085715 2.870560 3.918053 6.386631 5.614996 43 H 4.945182 5.450490 7.189331 5.796373 3.496388 44 H 6.480945 4.457806 5.010261 7.274790 6.979160 45 H 6.355212 6.854003 8.594164 6.924424 4.858818 46 H 4.564458 5.266496 6.225640 4.589147 3.712083 47 H 8.298765 8.720826 10.417309 8.661370 6.871732 48 H 7.043168 7.558932 8.588552 6.955538 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742937 4.286715 6.824454 4.499871 4.968240 22 C 6.655091 7.289584 1.372928 8.007931 8.556063 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914909 7.794487 1.469611 9.264963 9.162601 25 C 4.875790 4.315909 7.250867 5.541419 5.041668 26 C 9.121915 9.147793 2.509695 10.487391 10.513592 27 C 8.121931 7.582181 2.480740 9.420575 8.951265 28 C 10.318913 10.143192 3.778383 11.676335 11.521390 29 C 9.442725 8.750450 3.760199 10.724186 10.108919 30 C 10.468099 9.970476 4.270543 11.789291 11.343135 31 C 11.813777 11.188308 5.698899 13.120287 12.550926 32 H 2.736802 3.854843 4.305785 3.967221 4.821432 33 H 4.135536 4.487626 3.626241 5.466240 5.743157 34 H 2.891639 4.124574 4.784501 4.168018 5.118430 35 H 4.549468 3.838845 4.088693 5.567738 4.988301 36 H 3.349521 3.001195 5.341946 4.130801 3.841531 37 H 4.529234 4.629442 4.294590 5.490614 5.573103 38 H 4.015419 2.894845 4.927249 5.069323 4.214411 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152433 3.866075 8.649936 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674006 4.781643 7.097739 4.359214 5.342855 43 H 7.573634 8.328881 2.219606 8.915848 9.582157 44 H 5.761753 4.863845 7.955465 6.322324 5.494449 45 H 9.240553 9.535781 2.743938 10.609830 10.876863 46 H 7.364894 6.628336 2.668007 8.617159 7.984177 47 H 11.247142 11.170536 4.654010 12.613986 12.548040 48 H 9.786549 8.837166 4.627853 11.012305 10.161182 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038993 8.845299 0.000000 24 C 7.822938 2.537245 9.798543 0.000000 25 C 2.089115 7.657109 5.589879 7.950192 0.000000 26 C 8.853524 3.024510 11.096593 1.402835 9.053605 27 C 8.006010 3.774763 9.762024 1.402326 7.781992 28 C 9.896791 4.407602 12.201482 2.424256 9.884192 29 C 9.143548 4.956294 10.996049 2.425097 8.729044 30 C 10.032753 5.215390 12.161043 2.801133 9.740328 31 C 11.261570 6.620123 13.431406 4.229508 10.820010 32 H 4.931503 4.210802 4.840131 5.685581 6.023561 33 H 3.201738 3.816636 6.125736 4.655959 3.870454 34 H 2.644476 4.597126 5.108378 6.051346 4.134326 35 H 6.393959 4.864841 5.724122 4.889799 6.514671 36 H 6.129963 5.779642 4.312881 6.390398 6.560408 37 H 6.991927 4.636523 5.929625 5.351358 7.579342 38 H 3.676412 5.657936 5.116610 5.621735 3.139299 39 H 4.675016 7.272093 3.372335 7.416812 4.261144 40 H 5.010718 8.509406 2.162126 9.980686 6.289784 41 H 5.753921 9.428466 2.144576 9.834622 5.507646 42 H 1.081207 6.935629 5.136530 8.211294 3.148889 43 H 7.604440 1.080658 9.816735 2.947156 8.462678 44 H 3.134863 8.476534 6.176539 8.514349 1.081457 45 H 8.991407 2.727281 11.337954 2.164771 9.417776 46 H 7.415069 4.039686 8.860207 2.146300 7.087056 47 H 10.741420 5.067266 13.189918 3.407412 10.788517 48 H 9.482290 5.898444 11.151821 3.408553 8.844521 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805783 6.137791 8.073120 7.516539 8.388708 33 H 5.719144 4.988064 6.826364 6.224596 7.048978 34 H 7.065624 6.527613 8.289619 7.834819 8.634467 35 H 6.234116 4.667627 7.172147 5.855032 7.014123 36 H 7.690387 6.349000 8.747321 7.589215 8.707672 37 H 6.521775 5.527186 7.615091 6.778822 7.731538 38 H 6.934473 5.295552 7.793360 6.371877 7.552329 39 H 8.799671 7.025502 9.687143 8.101302 9.380766 40 H 11.144442 10.244350 12.382251 11.575409 12.584807 41 H 11.211385 9.492075 12.146076 10.571759 11.859491 42 H 9.174030 8.553725 10.297418 9.747089 10.563103 43 H 2.916555 4.321330 4.252449 5.321093 5.296627 44 H 9.616478 8.197279 10.335563 9.023819 10.067135 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367512 3.256688 0.000000 34 H 9.997103 2.600969 1.779444 0.000000 35 H 8.255012 3.058773 4.260366 4.740989 0.000000 36 H 9.985868 2.497485 4.714735 4.522948 1.776257 37 H 9.039123 2.474509 4.855650 4.871220 1.774290 38 H 8.721153 4.031732 2.594627 3.460811 3.484218 39 H 10.529869 4.314591 4.524906 4.583842 3.535029 40 H 13.942532 4.492532 6.144225 4.648250 6.438449 41 H 13.004191 5.801153 6.596394 6.118808 5.549814 42 H 11.838019 4.892101 3.585252 2.543787 6.827019 43 H 6.630690 5.143461 4.655529 5.377452 5.921672 44 H 11.050433 6.955089 4.764700 5.186523 7.109863 45 H 4.579665 6.838757 5.895031 7.064021 6.708875 46 H 4.595678 5.569979 4.530136 6.041205 3.793580 47 H 2.674453 8.951056 7.700152 9.117721 8.197063 48 H 2.674571 8.045492 6.734125 8.373309 6.062997 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982296 4.816128 0.000000 39 H 3.159289 4.701269 2.408959 0.000000 40 H 4.934317 6.135758 6.047778 4.950143 0.000000 41 H 4.512606 6.280343 4.763756 2.499239 4.299101 42 H 6.393956 7.165532 4.506871 5.345132 4.649779 43 H 6.815475 5.597767 6.651908 8.332617 9.349363 44 H 7.243797 8.325524 3.662888 4.643132 7.105523 45 H 8.009726 6.750295 7.443905 9.299818 11.177995 46 H 5.506951 4.896213 4.412246 6.015830 9.493021 47 H 9.738005 8.537564 8.813787 10.741163 13.281976 48 H 7.827721 7.179652 6.477085 8.082356 11.921175 41 42 43 44 45 41 H 0.000000 42 H 6.218188 0.000000 43 H 10.473691 7.599138 0.000000 44 H 5.769826 4.166138 9.284363 0.000000 45 H 11.646935 9.189544 2.251021 10.062823 0.000000 46 H 8.477682 8.025074 4.793502 7.477865 4.296686 47 H 13.194822 11.094909 4.700245 11.246427 2.452405 48 H 10.519140 10.173806 6.343579 9.022532 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004432014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3437 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3270 2882. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003211 -0.000002215 2 9 0.000000468 -0.000002374 -0.000000560 3 9 -0.000000210 0.000001450 0.000000319 4 8 -0.000000386 0.000001494 0.000000634 5 7 0.000000117 -0.000001124 0.000003204 6 7 0.000000260 -0.000000260 -0.000001624 7 7 -0.000000215 0.000000371 0.000003924 8 7 0.000000012 -0.000001103 0.000005586 9 7 -0.000000332 0.000002546 -0.000000663 10 6 0.000000023 0.000000066 0.000000191 11 6 0.000000098 -0.000000402 -0.000001722 12 6 0.000000123 -0.000001380 0.000001471 13 6 0.000000023 0.000000492 0.000000207 14 6 -0.000000067 0.000001144 -0.000002862 15 6 0.000000215 -0.000001150 -0.000001633 16 6 0.000000073 -0.000000863 -0.000000007 17 6 -0.000000364 0.000002035 0.000000598 18 6 0.000000193 -0.000001173 -0.000001702 19 6 0.000000177 -0.000000493 -0.000000088 20 6 -0.000000499 0.000002393 0.000000640 21 6 0.000000132 -0.000001916 0.000004131 22 6 0.000000645 -0.000002922 -0.000002066 23 6 -0.000000240 0.000001130 0.000000186 24 6 0.000000148 -0.000000428 -0.000001498 25 6 -0.000000342 0.000000314 0.000005459 26 6 0.000000249 -0.000001379 -0.000001736 27 6 -0.000000193 0.000001206 -0.000000936 28 6 0.000000233 -0.000000580 -0.000001602 29 6 -0.000000269 0.000002040 -0.000000788 30 6 -0.000000111 0.000001101 -0.000001026 31 6 -0.000000464 0.000001837 -0.000000774 32 1 0.000000294 -0.000001414 -0.000002096 33 1 0.000000206 -0.000001540 0.000001481 34 1 0.000000412 -0.000002613 0.000001070 35 1 -0.000000272 0.000002129 -0.000002498 36 1 -0.000000197 0.000001619 -0.000002867 37 1 0.000000034 0.000000740 -0.000004173 38 1 -0.000000370 0.000001558 0.000001930 39 1 -0.000000535 0.000003024 0.000000821 40 1 0.000000271 -0.000001502 -0.000000423 41 1 -0.000000670 0.000003659 0.000000930 42 1 0.000000419 -0.000003124 0.000003735 43 1 0.000000761 -0.000003918 -0.000002291 44 1 -0.000000454 0.000001212 0.000006407 45 1 0.000000526 -0.000002664 -0.000002140 46 1 -0.000000325 0.000001956 -0.000000796 47 1 0.000000295 -0.000001309 -0.000001755 48 1 -0.000000565 0.000003325 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000028 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 75 DE= 2.86D-11 DEPred=-3.14D-12 R=-9.12D+00 Trust test=-9.12D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00263 0.00286 0.00320 0.00430 Eigenvalues --- 0.00552 0.00980 0.01159 0.01445 0.01517 Eigenvalues --- 0.01798 0.01859 0.01886 0.02068 0.02073 Eigenvalues --- 0.02136 0.02145 0.02159 0.02174 0.02183 Eigenvalues --- 0.02191 0.02204 0.02212 0.02219 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02293 0.02454 Eigenvalues --- 0.02517 0.02601 0.02923 0.03900 0.04861 Eigenvalues --- 0.04915 0.04981 0.05510 0.05599 0.05689 Eigenvalues --- 0.05785 0.05918 0.06406 0.06814 0.07316 Eigenvalues --- 0.07497 0.08131 0.08810 0.09285 0.12356 Eigenvalues --- 0.13163 0.14189 0.15101 0.15729 0.15926 Eigenvalues --- 0.15959 0.15993 0.15998 0.16002 0.16007 Eigenvalues --- 0.16036 0.16063 0.16112 0.16749 0.17070 Eigenvalues --- 0.17937 0.18326 0.19753 0.21253 0.22001 Eigenvalues --- 0.22445 0.22632 0.23116 0.23580 0.23967 Eigenvalues --- 0.24129 0.24479 0.24639 0.24849 0.24982 Eigenvalues --- 0.25017 0.25386 0.25904 0.26353 0.26904 Eigenvalues --- 0.28176 0.28328 0.29336 0.30171 0.31635 Eigenvalues --- 0.32187 0.32738 0.33737 0.34454 0.34499 Eigenvalues --- 0.34533 0.34627 0.34762 0.35012 0.35225 Eigenvalues --- 0.35396 0.35404 0.35431 0.35461 0.35515 Eigenvalues --- 0.35598 0.35612 0.35835 0.35925 0.36036 Eigenvalues --- 0.36292 0.40996 0.41473 0.42540 0.42635 Eigenvalues --- 0.43105 0.43642 0.45115 0.45446 0.45568 Eigenvalues --- 0.46745 0.46875 0.47442 0.47479 0.47853 Eigenvalues --- 0.48118 0.48588 0.49150 0.50229 0.50680 Eigenvalues --- 0.53027 0.54101 0.56600 0.57302 0.61587 Eigenvalues --- 0.61754 0.66076 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.00275003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62773 0.37227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.161664D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702394 2.567315 2 9 0 -3.564850 -1.123674 1.733696 3 9 0 -6.998866 -1.094726 -1.439050 4 8 0 -0.862917 0.286128 -1.253082 5 7 0 -2.130318 2.033802 0.730932 6 7 0 1.549482 -1.022088 0.232252 7 7 0 -1.827227 2.736090 -0.380892 8 7 0 -3.508319 3.733240 0.739145 9 7 0 8.649970 0.932167 -1.676145 10 6 0 -1.553555 -0.210353 -0.135651 11 6 0 -0.885177 -1.562763 0.261392 12 6 0 -1.430486 0.801080 1.026824 13 6 0 -3.029084 -0.453241 -0.475033 14 6 0 -0.803296 -2.512720 -0.934647 15 6 0 0.478636 -1.383552 0.871189 16 6 0 -3.962356 -0.893977 0.463682 17 6 0 -3.506436 -0.242237 -1.770078 18 6 0 2.650074 -0.968147 1.057083 19 6 0 -5.297374 -1.116853 0.171819 20 6 0 -4.837849 -0.452392 -2.114279 21 6 0 -3.134208 2.638708 1.382310 22 6 0 2.402177 -1.305784 2.364554 23 6 0 -5.712297 -0.886654 -1.131000 24 6 0 3.945756 -0.567258 0.491174 25 6 0 -2.683468 3.743208 -0.332717 26 6 0 5.118689 -0.564352 1.260697 27 6 0 4.019813 -0.175273 -0.853215 28 6 0 6.328871 -0.179692 0.709279 29 6 0 5.225110 0.211027 -1.416343 30 6 0 6.388951 0.211481 -0.636084 31 6 0 7.635379 0.608717 -1.209561 32 1 0 -1.527616 -2.010133 1.026096 33 1 0 -0.372797 1.031088 1.179114 34 1 0 -1.846716 0.399868 1.950829 35 1 0 -0.147290 -2.099191 -1.702064 36 1 0 -1.794230 -2.673870 -1.366769 37 1 0 -0.404507 -3.479779 -0.617665 38 1 0 -1.062263 1.240208 -1.313475 39 1 0 -2.799453 0.089402 -2.522148 40 1 0 -5.985150 -1.457702 0.936424 41 1 0 -5.196032 -0.285548 -3.123825 42 1 0 -3.547705 2.257684 2.305808 43 1 0 3.084941 -1.341291 3.201450 44 1 0 -2.703799 4.507542 -1.097523 45 1 0 5.093526 -0.869055 2.301637 46 1 0 3.113789 -0.177638 -1.448576 47 1 0 7.230034 -0.181841 1.313019 48 1 0 5.271513 0.513553 -2.457123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433092 0.000000 3 F 8.744901 4.675427 0.000000 4 O 4.599223 4.267180 6.292155 0.000000 5 N 5.062679 3.610135 6.180557 2.932061 0.000000 6 N 2.560014 5.331140 8.710499 3.120467 4.809166 7 N 5.919195 4.731659 6.522324 2.773613 1.349528 8 N 7.143254 4.958018 6.343321 4.780136 2.187931 9 N 9.346074 12.847387 15.781337 9.544180 11.100551 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660233 2.959706 6.378203 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417500 2.906462 14 C 3.915958 4.083588 6.375753 2.817535 5.020559 15 C 1.747120 4.142612 7.831581 3.016641 4.301700 16 C 5.223989 1.350447 3.589023 3.734494 3.464055 17 C 6.250341 3.613416 3.610179 2.744931 3.650905 18 C 2.535390 6.253582 9.967385 4.387616 5.654222 19 C 6.531336 2.332626 2.343174 4.864474 4.502165 20 C 7.396604 4.108291 2.353407 4.133661 4.648345 21 C 5.944793 3.803215 6.069118 4.199844 1.340895 22 C 1.710662 6.003046 10.143548 5.126628 5.862173 23 C 7.490730 3.588062 1.339197 4.990672 4.982613 24 C 3.975977 7.632999 11.126039 5.185946 6.613749 25 C 7.060954 5.360357 6.576644 4.014085 2.087915 26 C 4.699281 8.714380 12.425984 6.543853 7.718753 27 C 4.971958 8.069615 11.072483 4.920755 6.724109 28 C 6.073620 9.991309 13.530750 7.469248 8.744021 29 C 6.289087 9.432263 12.293539 6.090679 7.876269 30 C 6.761399 10.318752 13.475332 7.278451 8.818590 31 C 8.185795 11.709359 14.734840 8.504528 10.058092 32 H 2.767668 2.331701 6.070378 3.302922 4.099242 33 H 3.265101 3.890985 7.434962 2.590514 2.072482 34 H 3.397827 2.306580 6.345845 3.353482 2.058718 35 H 4.380766 4.943258 6.929807 2.530504 5.189750 36 H 4.785035 3.892440 5.439408 3.105133 5.164831 37 H 3.825871 4.589978 7.060363 3.846550 5.932682 38 H 5.196695 4.597405 6.380513 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323661 3.848502 40 H 6.934624 2.570033 2.608112 5.837136 5.205052 41 H 8.352129 5.192178 2.596815 4.754195 5.444000 42 H 5.850247 3.429459 6.096977 4.874508 2.130574 43 H 2.445817 6.813324 11.103072 6.170651 6.685330 44 H 7.995418 6.361431 7.067507 4.607970 3.129140 45 H 4.430203 8.680719 12.659764 7.032047 7.942142 46 H 4.902782 7.458288 10.154159 4.008427 6.094372 47 H 6.772693 10.844056 14.521324 8.502925 9.636601 48 H 7.112997 9.915885 12.417135 6.255611 8.201338 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709971 12.708408 0.000000 10 C 3.228484 2.969270 4.487571 10.382216 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582666 2.425558 3.605234 10.437376 1.545798 13 C 4.667666 3.409569 4.385262 11.822112 1.533415 14 C 3.019802 5.376346 7.009333 10.088672 2.549938 15 C 1.298310 4.884277 6.488051 8.866914 2.553414 16 C 5.518182 4.295284 4.657592 12.922245 2.574657 17 C 5.493615 3.690530 4.701130 12.213364 2.546785 18 C 1.376430 5.986266 7.754349 6.861522 4.434791 19 C 6.847779 5.214651 5.200576 14.217661 3.864254 20 C 6.828526 4.715389 5.237289 13.565774 3.841892 21 C 6.054834 2.196944 1.323488 12.293628 3.594415 22 C 2.313933 6.462359 7.935218 7.769852 4.806123 23 C 7.389874 5.364766 5.449623 14.487236 4.329346 24 C 2.452762 6.708199 8.609240 5.392140 5.546415 25 C 6.398836 1.322783 1.352540 11.753875 4.116574 26 C 3.742520 7.863427 9.652284 4.830586 6.825976 27 C 2.828050 6.548816 8.630460 4.831355 5.619480 28 C 4.876448 8.729960 10.586890 3.509128 7.927641 29 C 4.212918 7.561981 9.660481 3.509588 6.911442 30 C 5.069137 8.599090 10.594809 2.591009 7.969428 31 C 6.463473 9.734132 11.736358 1.162633 9.287662 32 H 3.327906 4.959437 6.082093 10.933549 2.142321 33 H 2.967699 2.730571 4.162534 9.464281 2.159623 34 H 4.063205 3.300793 3.916691 11.118395 2.193561 35 H 2.789402 5.286552 7.160536 9.304923 2.828240 36 H 4.057790 5.499155 6.958738 11.053530 2.764506 37 H 3.252796 6.381005 7.968829 10.127646 3.498828 38 H 3.785296 1.921599 4.051129 9.723883 1.932036 39 H 5.266437 3.540503 4.941263 11.511527 2.708778 40 H 7.579994 6.050748 5.754954 15.057349 4.726972 41 H 7.570185 5.291770 5.824223 13.974633 4.711950 42 H 6.406080 3.226031 2.152499 12.899466 4.003569 43 H 3.357925 7.320355 8.676686 7.741389 5.825025 44 H 7.101796 2.102375 2.149452 11.917474 4.950433 45 H 4.106826 8.251658 9.879992 5.631647 7.110412 46 H 2.446493 5.834672 7.995836 5.650908 4.848602 47 H 5.843179 9.665280 11.444187 3.491753 8.902297 48 H 4.841945 7.722856 9.882710 3.492726 7.245331 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098501 1.395145 3.815143 4.486441 17 C 3.569546 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447702 5.904689 4.275332 2.218617 19 C 4.435577 4.400265 2.450294 4.834196 5.824306 20 C 4.743454 4.800817 2.441057 4.681250 6.168070 21 C 4.895606 2.530991 3.608452 6.110537 5.430696 22 C 3.911013 4.573588 6.187785 4.755679 2.436432 23 C 5.069218 5.083164 2.796028 5.175030 6.525589 24 C 4.937787 5.573441 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213062 6.560031 6.142634 26 C 6.167806 6.694086 8.331345 6.609507 4.727885 27 C 5.217892 5.847526 7.064505 5.360286 4.119883 28 C 7.359075 7.827539 9.436565 7.682013 5.975010 29 C 6.580025 7.114365 8.334209 6.632685 5.504952 30 C 7.540977 8.016014 9.442837 7.696676 6.304587 31 C 8.915094 9.339611 10.742349 9.001676 7.714767 32 H 1.094368 2.812890 2.632813 2.149826 2.107522 33 H 2.798716 1.093070 3.463423 4.148722 2.578807 34 H 2.762368 1.089956 2.830300 4.230588 3.123055 35 H 2.165038 4.183897 3.538290 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718602 38 H 3.219971 2.409444 2.727479 3.780879 3.745830 39 H 3.760611 3.869852 2.130228 3.643603 4.942691 40 H 5.145526 5.084805 3.426292 5.609420 6.464541 41 H 5.628005 5.708588 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918056 6.386634 5.614994 43 H 4.945182 5.450489 7.189330 5.796372 3.496388 44 H 6.480944 4.457806 5.010257 7.274787 6.979163 45 H 6.355212 6.853994 8.594161 6.924427 4.858817 46 H 4.564459 5.266491 6.225643 4.589149 3.712084 47 H 8.298766 8.720817 10.417307 8.661374 6.871732 48 H 7.043169 7.558924 8.588555 6.955542 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639417 6.813399 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742936 4.286718 6.824449 4.499869 4.968242 22 C 6.655087 7.289584 1.372928 8.007926 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794490 1.469611 9.264961 9.162603 25 C 4.875785 4.315907 7.250868 5.541413 5.041664 26 C 9.121911 9.147794 2.509695 10.487387 10.513593 27 C 8.121931 7.582186 2.480740 9.420576 8.951271 28 C 10.318909 10.143195 3.778383 11.676332 11.521393 29 C 9.442725 8.750456 3.760199 10.724188 10.108926 30 C 10.468097 9.970480 4.270543 11.789290 11.343140 31 C 11.813775 11.188313 5.698898 13.120286 12.550932 32 H 2.736799 3.854838 4.305786 3.967217 4.821426 33 H 4.135535 4.487625 3.626236 5.466238 5.743156 34 H 2.891638 4.124575 4.784493 4.168017 5.118430 35 H 4.549475 3.838850 4.088691 5.567746 4.988308 36 H 3.349528 3.001191 5.341946 4.130808 3.841530 37 H 4.529236 4.629439 4.294594 5.490615 5.573101 38 H 4.015416 2.894842 4.927254 5.069320 4.214407 39 H 3.351799 1.084167 6.605047 3.866798 2.148245 40 H 2.152434 3.866075 8.649932 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674007 4.781648 7.097730 4.359215 5.342860 43 H 7.573629 8.328881 2.219606 8.915842 9.582156 44 H 5.761747 4.863841 7.955468 6.322316 5.494443 45 H 9.240547 9.535781 2.743937 10.609823 10.876862 46 H 7.364896 6.628342 2.668007 8.617161 7.984184 47 H 11.247137 11.170538 4.654010 12.613982 12.548043 48 H 9.786550 8.837173 4.627853 11.012308 10.161190 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038993 8.845296 0.000000 24 C 7.822930 2.537245 9.798544 0.000000 25 C 2.089115 7.657113 5.589873 7.950190 0.000000 26 C 8.853513 3.024509 11.096592 1.402835 9.053601 27 C 8.006002 3.774763 9.762028 1.402326 7.781991 28 C 9.896778 4.407601 12.201482 2.424256 9.884187 29 C 9.143538 4.956294 10.996054 2.425097 8.729041 30 C 10.032741 5.215389 12.161046 2.801133 9.740324 31 C 11.261557 6.620122 13.431409 4.229507 10.820004 32 H 4.931506 4.210802 4.840126 5.685581 6.023561 33 H 3.201737 3.816638 6.125734 4.655950 3.870455 34 H 2.644476 4.597120 5.108378 6.051335 4.134326 35 H 6.393960 4.864839 5.724130 4.889799 6.514671 36 H 6.129964 5.779642 4.312885 6.390400 6.560403 37 H 6.991928 4.636525 5.929625 5.351364 7.579340 38 H 3.676413 5.657943 5.116606 5.621739 3.139299 39 H 4.675020 7.272094 3.372335 7.416816 4.261145 40 H 5.010715 8.509401 2.162125 9.980684 6.289776 41 H 5.753924 9.428466 2.144576 9.834626 5.507643 42 H 1.081207 6.935622 5.136533 8.211282 3.148889 43 H 7.604438 1.080658 9.816731 2.947155 8.462683 44 H 3.134862 8.476540 6.176531 8.514349 1.081457 45 H 8.991394 2.727279 11.337951 2.164771 9.417772 46 H 7.415064 4.039686 8.860212 2.146300 7.087056 47 H 10.741406 5.067265 13.189918 3.407412 10.788511 48 H 9.482281 5.898444 11.151827 3.408553 8.844517 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719135 4.988054 6.826353 6.224585 7.048967 34 H 7.065612 6.527604 8.289606 7.834809 8.634455 35 H 6.234117 4.667628 7.172149 5.855034 7.014125 36 H 7.690389 6.349001 8.747324 7.589217 8.707674 37 H 6.521782 5.527192 7.615099 6.778829 7.731546 38 H 6.934477 5.295557 7.793364 6.371880 7.552333 39 H 8.799675 7.025509 9.687148 8.101309 9.380772 40 H 11.144437 10.244351 12.382247 11.575410 12.584806 41 H 11.211388 9.492082 12.146081 10.571768 11.859499 42 H 9.174014 8.553714 10.297401 9.747077 10.563087 43 H 2.916553 4.321329 4.252448 5.321092 5.296626 44 H 9.616477 8.197280 10.335562 9.023818 10.067133 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367499 3.256693 0.000000 34 H 9.997090 2.600973 1.779444 0.000000 35 H 8.255014 3.058772 4.260362 4.740988 0.000000 36 H 9.985870 2.497486 4.714733 4.522950 1.776257 37 H 9.039132 2.474507 4.855651 4.871221 1.774290 38 H 8.721156 4.031732 2.594628 3.460812 3.484216 39 H 10.529876 4.314586 4.524905 4.583843 3.535031 40 H 13.942531 4.492531 6.144224 4.648250 6.438458 41 H 13.004200 5.801147 6.596393 6.118809 5.549820 42 H 11.838002 4.892104 3.585250 2.543787 6.827022 43 H 6.630689 5.143461 4.655532 5.377446 5.921670 44 H 11.050430 6.955088 4.764701 5.186524 7.109862 45 H 4.579665 6.838757 5.895023 7.064007 6.708875 46 H 4.595678 5.569980 4.530127 6.041198 3.793581 47 H 2.674453 8.951057 7.700141 9.117707 8.197064 48 H 2.674571 8.045493 6.734114 8.373299 6.063000 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982288 4.816127 0.000000 39 H 3.159279 4.701263 2.408956 0.000000 40 H 4.934326 6.135762 6.047775 4.950143 0.000000 41 H 4.512602 6.280339 4.763753 2.499239 4.299101 42 H 6.393960 7.165534 4.506871 5.345137 4.649779 43 H 6.815475 5.597769 6.651916 8.332619 9.349356 44 H 7.243789 8.325522 3.662888 4.643131 7.105515 45 H 8.009728 6.750302 7.443908 9.299820 11.177987 46 H 5.506951 4.896219 4.412250 6.015837 9.493023 47 H 9.738009 8.537573 8.813790 10.741168 13.281971 48 H 7.827723 7.179659 6.477089 8.082364 11.921177 41 42 43 44 45 41 H 0.000000 42 H 6.218193 0.000000 43 H 10.473691 7.599131 0.000000 44 H 5.769821 4.166138 9.284370 0.000000 45 H 11.646936 9.189526 2.251019 10.062821 0.000000 46 H 8.477690 8.025067 4.793502 7.477866 4.296686 47 H 13.194827 11.094890 4.700244 11.246425 2.452405 48 H 10.519151 10.173795 6.343578 9.022531 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758355 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007463213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3117 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2414 763. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003250 -0.000002123 2 9 0.000000416 -0.000002405 -0.000000521 3 9 -0.000000247 0.000001444 0.000000282 4 8 -0.000000222 0.000001542 0.000000722 5 7 0.000000064 -0.000001033 0.000003127 6 7 0.000000117 -0.000000207 -0.000001414 7 7 -0.000000209 0.000000403 0.000004011 8 7 -0.000000010 -0.000001211 0.000005609 9 7 -0.000000487 0.000002499 -0.000000622 10 6 0.000000018 0.000000090 0.000000119 11 6 0.000000144 -0.000000405 -0.000001675 12 6 0.000000235 -0.000001391 0.000001408 13 6 -0.000000088 0.000000376 0.000000304 14 6 -0.000000093 0.000001087 -0.000002890 15 6 0.000000307 -0.000001063 -0.000001823 16 6 0.000000124 -0.000000820 -0.000000066 17 6 -0.000000494 0.000002051 0.000000431 18 6 0.000000363 -0.000001267 -0.000001711 19 6 0.000000025 -0.000000508 -0.000000199 20 6 -0.000000464 0.000002393 0.000000644 21 6 0.000000129 -0.000001886 0.000004153 22 6 0.000000552 -0.000002843 -0.000002176 23 6 -0.000000184 0.000001111 0.000000304 24 6 0.000000105 -0.000000474 -0.000001457 25 6 -0.000000213 0.000000240 0.000005424 26 6 0.000000228 -0.000001366 -0.000001767 27 6 -0.000000189 0.000001270 -0.000000982 28 6 0.000000094 -0.000000660 -0.000001351 29 6 -0.000000477 0.000001998 -0.000000831 30 6 -0.000000230 0.000001080 -0.000001074 31 6 -0.000000008 0.000001974 -0.000000938 32 1 0.000000325 -0.000001390 -0.000002044 33 1 0.000000236 -0.000001538 0.000001505 34 1 0.000000400 -0.000002578 0.000001030 35 1 -0.000000274 0.000002119 -0.000002511 36 1 -0.000000167 0.000001603 -0.000002862 37 1 0.000000040 0.000000730 -0.000004201 38 1 -0.000000348 0.000001593 0.000001909 39 1 -0.000000568 0.000003031 0.000000873 40 1 0.000000304 -0.000001510 -0.000000374 41 1 -0.000000674 0.000003664 0.000000920 42 1 0.000000389 -0.000003122 0.000003773 43 1 0.000000768 -0.000003910 -0.000002267 44 1 -0.000000474 0.000001238 0.000006417 45 1 0.000000609 -0.000002680 -0.000002122 46 1 -0.000000291 0.000001959 -0.000000810 47 1 0.000000346 -0.000001332 -0.000001699 48 1 -0.000000566 0.000003354 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000038 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 76 Trust test= 0.00D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00224 0.00275 0.00326 0.00486 Eigenvalues --- 0.00555 0.00990 0.01208 0.01440 0.01516 Eigenvalues --- 0.01802 0.01874 0.01886 0.02071 0.02073 Eigenvalues --- 0.02136 0.02145 0.02162 0.02173 0.02183 Eigenvalues --- 0.02192 0.02205 0.02212 0.02220 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02458 Eigenvalues --- 0.02517 0.02616 0.02922 0.03906 0.04832 Eigenvalues --- 0.04872 0.04945 0.05508 0.05599 0.05689 Eigenvalues --- 0.05809 0.05897 0.06401 0.06814 0.07422 Eigenvalues --- 0.07484 0.08132 0.08795 0.09284 0.12331 Eigenvalues --- 0.13171 0.14199 0.15093 0.15702 0.15951 Eigenvalues --- 0.15960 0.15990 0.16001 0.16001 0.16006 Eigenvalues --- 0.16035 0.16069 0.16113 0.16788 0.17065 Eigenvalues --- 0.17912 0.18205 0.19918 0.21302 0.22003 Eigenvalues --- 0.22458 0.22630 0.23037 0.23480 0.23987 Eigenvalues --- 0.24115 0.24484 0.24664 0.24843 0.24982 Eigenvalues --- 0.24992 0.25380 0.25890 0.26377 0.26857 Eigenvalues --- 0.28141 0.28484 0.29344 0.30185 0.31719 Eigenvalues --- 0.32192 0.32814 0.33660 0.34452 0.34496 Eigenvalues --- 0.34530 0.34605 0.34773 0.34996 0.35220 Eigenvalues --- 0.35392 0.35404 0.35435 0.35476 0.35518 Eigenvalues --- 0.35599 0.35612 0.35833 0.35935 0.36027 Eigenvalues --- 0.36298 0.40936 0.41517 0.42597 0.42673 Eigenvalues --- 0.43081 0.43606 0.45036 0.45508 0.45570 Eigenvalues --- 0.46848 0.46877 0.47479 0.47502 0.47832 Eigenvalues --- 0.48106 0.48554 0.49085 0.50326 0.50621 Eigenvalues --- 0.53065 0.54135 0.56530 0.57306 0.61550 Eigenvalues --- 0.61868 0.66008 1.26457 Eigenvalue 1 is 9.61D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50950 -0.50865 -0.47650 -0.47565 -0.06511 D86 D102 D4 D111 D88 1 -0.06479 -0.06426 0.05343 0.05012 -0.03303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.72690906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71589 0.28411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 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0.00507 D25 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 -0.00000 -0.00000 0.00000 0.00000 0.00789 D27 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 -0.00000 -0.00001 -0.00001 -0.92268 D31 1.24537 -0.00000 -0.00000 -0.00001 -0.00001 1.24537 D32 -2.98937 -0.00000 -0.00000 -0.00001 -0.00001 -2.98938 D33 -2.99323 -0.00000 -0.00000 -0.00000 -0.00001 -2.99324 D34 -0.82519 -0.00000 -0.00000 -0.00000 -0.00001 -0.82519 D35 1.22325 -0.00000 -0.00000 -0.00001 -0.00001 1.22325 D36 1.17386 0.00000 -0.00000 -0.00000 -0.00001 1.17386 D37 -2.94128 -0.00000 -0.00000 -0.00000 -0.00001 -2.94128 D38 -0.89283 -0.00000 -0.00000 -0.00001 -0.00001 -0.89284 D39 1.16710 0.00000 -0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 0.00000 -0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 0.00000 -0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 0.00000 -0.00000 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-3.13863 D78 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 0.00000 -0.00778 D85 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13941 D87 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.07852 0.00000 0.00000 0.00000 0.00000 -3.07852 D90 0.06352 0.00000 0.00000 -0.00000 0.00000 0.06352 D91 0.06507 0.00000 0.00000 -0.00000 0.00000 0.06507 D92 -3.07607 -0.00000 0.00000 -0.00000 -0.00000 -3.07607 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D96 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D97 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D100 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D101 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D103 0.00259 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D104 -3.13429 0.00000 0.00000 0.00000 0.00000 -3.13429 D105 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D106 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D108 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D109 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13554 -0.00000 -0.00000 -0.00000 -0.00000 3.13554 D112 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D113 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.508132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702371 2.567323 2 9 0 -3.564856 -1.123686 1.733689 3 9 0 -6.998858 -1.094737 -1.439072 4 8 0 -0.862914 0.286140 -1.253070 5 7 0 -2.130330 2.033804 0.730944 6 7 0 1.549485 -1.022082 0.232254 7 7 0 -1.827231 2.736099 -0.380874 8 7 0 -3.508342 3.733233 0.739150 9 7 0 8.649977 0.932134 -1.676165 10 6 0 -1.553556 -0.210347 -0.135644 11 6 0 -0.885174 -1.562755 0.261398 12 6 0 -1.430496 0.801083 1.026835 13 6 0 -3.029083 -0.453240 -0.475034 14 6 0 -0.803291 -2.512712 -0.934642 15 6 0 0.478638 -1.383541 0.871194 16 6 0 -3.962357 -0.893984 0.463675 17 6 0 -3.506430 -0.242230 -1.770080 18 6 0 2.650077 -0.968138 1.057085 19 6 0 -5.297373 -1.116865 0.171805 20 6 0 -4.837841 -0.452390 -2.114288 21 6 0 -3.134231 2.638700 1.382313 22 6 0 2.402180 -1.305764 2.364559 23 6 0 -5.712291 -0.886661 -1.131015 24 6 0 3.945760 -0.567256 0.491172 25 6 0 -2.683479 3.743211 -0.332702 26 6 0 5.118693 -0.564348 1.260694 27 6 0 4.019817 -0.175283 -0.853220 28 6 0 6.328877 -0.179696 0.709272 29 6 0 5.225115 0.211008 -1.416353 30 6 0 6.388956 0.211464 -0.636095 31 6 0 7.635386 0.608691 -1.209577 32 1 0 -1.527612 -2.010127 1.026103 33 1 0 -0.372809 1.031094 1.179131 34 1 0 -1.846730 0.399866 1.950836 35 1 0 -0.147289 -2.099180 -1.702060 36 1 0 -1.794225 -2.673866 -1.366762 37 1 0 -0.404497 -3.479769 -0.617661 38 1 0 -1.062261 1.240221 -1.313459 39 1 0 -2.799445 0.089416 -2.522145 40 1 0 -5.985151 -1.457721 0.936405 41 1 0 -5.196020 -0.285542 -3.123834 42 1 0 -3.547736 2.257668 2.305806 43 1 0 3.084943 -1.341265 3.201455 44 1 0 -2.703807 4.507550 -1.097505 45 1 0 5.093531 -0.869042 2.301636 46 1 0 3.113792 -0.177650 -1.448580 47 1 0 7.230040 -0.181844 1.313011 48 1 0 5.271517 0.513525 -2.457135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599214 4.267181 6.292156 0.000000 5 N 5.062670 3.610139 6.180558 2.932061 0.000000 6 N 2.560014 5.331146 8.710498 3.120465 4.809176 7 N 5.919182 4.731665 6.522332 2.773614 1.349528 8 N 7.143246 4.958020 6.343315 4.780133 2.187931 9 N 9.346075 12.847399 15.781333 9.544182 11.100580 10 C 3.852397 2.893773 5.668543 1.404324 2.473834 11 C 2.830601 3.088871 6.363000 2.390088 3.834856 12 C 3.660225 2.959708 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417501 2.906462 14 C 3.915962 4.083581 6.375747 2.817539 5.020559 15 C 1.747120 4.142617 7.831583 3.016636 4.301701 16 C 5.223993 1.350447 3.589023 3.734495 3.464057 17 C 6.250341 3.613416 3.610179 2.744932 3.650904 18 C 2.535390 6.253590 9.967386 4.387612 5.654230 19 C 6.531342 2.332626 2.343174 4.864475 4.502168 20 C 7.396606 4.108291 2.353407 4.133662 4.648345 21 C 5.944787 3.803215 6.069111 4.199841 1.340895 22 C 1.710662 6.003055 10.143552 5.126620 5.862171 23 C 7.490734 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633009 11.126039 5.185943 6.613764 25 C 7.060942 5.360362 6.576647 4.014085 2.087915 26 C 4.699281 8.714391 12.425984 6.543849 7.718767 27 C 4.971958 8.069624 11.072480 4.920757 6.724131 28 C 6.073621 9.991321 13.530750 7.469246 8.744040 29 C 6.289087 9.432273 12.293535 6.090681 7.876295 30 C 6.761400 10.318764 13.475329 7.278451 8.818614 31 C 8.185795 11.709371 14.734837 8.504530 10.058119 32 H 2.767669 2.331700 6.070384 3.302922 4.099240 33 H 3.265086 3.890987 7.434963 2.590514 2.072482 34 H 3.397823 2.306582 6.345845 3.353482 2.058718 35 H 4.380771 4.943251 6.929795 2.530506 5.189750 36 H 4.785038 3.892427 5.439400 3.105142 5.164832 37 H 3.825878 4.589973 7.060361 3.846553 5.932683 38 H 5.196683 4.597407 6.380516 0.976553 2.439288 39 H 6.458752 4.491057 4.495591 2.323662 3.848499 40 H 6.934631 2.570032 2.608112 5.837136 5.205055 41 H 8.352131 5.192178 2.596815 4.754197 5.443999 42 H 5.850245 3.429455 6.096964 4.874504 2.130574 43 H 2.445817 6.813334 11.103077 6.170641 6.685327 44 H 7.995405 6.361437 7.067514 4.607970 3.129140 45 H 4.430204 8.680730 12.659767 7.032042 7.942151 46 H 4.902782 7.458296 10.154154 4.008431 6.094397 47 H 6.772694 10.844068 14.521324 8.502922 9.636619 48 H 7.112996 9.915895 12.417128 6.255615 8.201368 6 7 8 9 10 6 N 0.000000 7 N 5.089408 0.000000 8 N 6.960717 2.252745 0.000000 9 N 7.607760 10.709994 12.708447 0.000000 10 C 3.228487 2.969273 4.487568 10.382223 0.000000 11 C 2.494142 4.447486 5.929312 10.044786 1.559931 12 C 3.582677 2.425558 3.605234 10.437400 1.545798 13 C 4.667668 3.409574 4.385257 11.822116 1.533415 14 C 3.019798 5.376350 7.009330 10.088662 2.549938 15 C 1.298310 4.884275 6.488052 8.866914 2.553414 16 C 5.518185 4.295291 4.657590 12.922252 2.574658 17 C 5.493614 3.690535 4.701121 12.213361 2.546785 18 C 1.376430 5.986267 7.754360 6.861522 4.434793 19 C 6.847781 5.214659 5.200573 14.217664 3.864255 20 C 6.828524 4.715395 5.237280 13.565769 3.841893 21 C 6.054846 2.196944 1.323488 12.293666 3.594412 22 C 2.313933 6.462350 7.935219 7.769853 4.806121 23 C 7.389874 5.364773 5.449617 14.487234 4.329346 24 C 2.452761 6.708208 8.609258 5.392141 5.546419 25 C 6.398843 1.322783 1.352540 11.753905 4.116574 26 C 3.742520 7.863432 9.652302 4.830587 6.825979 27 C 2.828049 6.548834 8.630487 4.831356 5.619486 28 C 4.876448 8.729970 10.586915 3.509129 7.927646 29 C 4.212917 7.562003 9.660513 3.509588 6.911449 30 C 5.069137 8.599108 10.594841 2.591009 7.969434 31 C 6.463473 9.734153 11.736395 1.162633 9.287670 32 H 3.327905 4.959437 6.082090 10.933548 2.142321 33 H 2.967713 2.730568 4.162536 9.464311 2.159623 34 H 4.063218 3.300793 3.916691 11.118422 2.193561 35 H 2.789400 5.286555 7.160532 9.304914 2.828239 36 H 4.057788 5.499163 6.958734 11.053522 2.764508 37 H 3.252787 6.381008 7.968826 10.127627 3.498829 38 H 3.785296 1.921600 4.051126 9.723891 1.932036 39 H 5.266435 3.540505 4.941253 11.511521 2.708779 40 H 7.579997 6.050756 5.754954 15.057354 4.726972 41 H 7.570182 5.291775 5.824212 13.974624 4.711950 42 H 6.406095 3.226032 2.152499 12.899510 4.003565 43 H 3.357925 7.320344 8.676686 7.741390 5.825022 44 H 7.101801 2.102375 2.149452 11.917503 4.950434 45 H 4.106826 8.251658 9.880006 5.631647 7.110413 46 H 2.446493 5.834694 7.995863 5.650908 4.848609 47 H 5.843178 9.665288 11.444212 3.491754 8.902301 48 H 4.841945 7.722884 9.882747 3.492727 7.245339 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905443 3.870645 2.485843 0.000000 16 C 3.155507 3.098503 1.395145 3.815136 4.486444 17 C 3.569548 3.636033 1.396256 3.627672 4.915251 18 C 3.672151 4.447711 5.904690 4.275329 2.218617 19 C 4.435577 4.400266 2.450294 4.834189 5.824308 20 C 4.743455 4.800817 2.441057 4.681248 6.168070 21 C 4.895604 2.530991 3.608446 6.110533 5.430699 22 C 3.911013 4.573588 6.187786 4.755680 2.436432 23 C 5.069218 5.083165 2.796028 5.175025 6.525591 24 C 4.937787 5.573456 7.042371 5.326465 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167806 6.694099 8.331347 6.609502 4.727885 27 C 5.217891 5.847547 7.064507 5.360278 4.119883 28 C 7.359074 7.827556 9.436568 7.682007 5.975010 29 C 6.580024 7.114387 8.334211 6.632675 5.504952 30 C 7.540976 8.016035 9.442840 7.696668 6.304587 31 C 8.915093 9.339634 10.742352 9.001667 7.714767 32 H 1.094368 2.812887 2.632817 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148725 2.578808 34 H 2.762368 1.089956 2.830299 4.230587 3.123061 35 H 2.165038 4.183899 3.538283 1.090999 2.743275 36 H 2.170679 4.235195 2.692812 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718600 38 H 3.219970 2.409443 2.727481 3.780883 3.745825 39 H 3.760614 3.869851 2.130228 3.643607 4.942690 40 H 5.145525 5.084806 3.426292 5.609411 6.464544 41 H 5.628007 5.708588 3.426351 5.389704 7.026208 42 H 5.085713 2.870560 3.918047 6.386628 5.614999 43 H 4.945182 5.450488 7.189330 5.796374 3.496388 44 H 6.480945 4.457806 5.010260 7.274790 6.979160 45 H 6.355212 6.854003 8.594163 6.924425 4.858817 46 H 4.564458 5.266513 6.225645 4.589139 3.712083 47 H 8.298765 8.720832 10.417310 8.661368 6.871732 48 H 7.043168 7.558950 8.588558 6.955530 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639422 6.813398 0.000000 19 C 1.384606 2.782693 7.997988 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742932 4.286709 6.824462 4.499865 4.968233 22 C 6.655092 7.289582 1.372928 8.007931 8.556062 23 C 2.367564 2.385271 8.644283 1.386539 1.385670 24 C 7.914911 7.794488 1.469611 9.264965 9.162601 25 C 4.875789 4.315906 7.250872 5.541418 5.041665 26 C 9.121917 9.147792 2.509694 10.487392 10.513591 27 C 8.121935 7.582183 2.480740 9.420577 8.951266 28 C 10.318915 10.143192 3.778383 11.676337 11.521390 29 C 9.442729 8.750453 3.760199 10.724190 10.108921 30 C 10.468103 9.970478 4.270543 11.789294 11.343135 31 C 11.813781 11.188310 5.698899 13.120290 12.550927 32 H 2.736802 3.854844 4.305785 3.967221 4.821432 33 H 4.135536 4.487626 3.626246 5.466239 5.743156 34 H 2.891639 4.124574 4.784507 4.168017 5.118429 35 H 4.549466 3.838843 4.088691 5.567735 4.988299 36 H 3.349518 3.001194 5.341944 4.130797 3.841529 37 H 4.529232 4.629441 4.294588 5.490611 5.573101 38 H 4.015418 2.894844 4.927250 5.069323 4.214410 39 H 3.351799 1.084167 6.605044 3.866798 2.148245 40 H 2.152433 3.866075 8.649937 1.083436 3.410826 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.673999 4.781636 7.097748 4.359205 5.342846 43 H 7.573634 8.328880 2.219606 8.915849 9.582156 44 H 5.761752 4.863843 7.955469 6.322323 5.494446 45 H 9.240553 9.535780 2.743937 10.609829 10.876862 46 H 7.364899 6.628339 2.668007 8.617162 7.984179 47 H 11.247144 11.170536 4.654010 12.613988 12.548040 48 H 9.786554 8.837170 4.627852 11.012309 10.161184 21 22 23 24 25 21 C 0.000000 22 C 6.868438 0.000000 23 C 5.038986 8.845299 0.000000 24 C 7.822951 2.537245 9.798544 0.000000 25 C 2.089115 7.657107 5.589877 7.950202 0.000000 26 C 8.853534 3.024510 11.096593 1.402835 9.053611 27 C 8.006029 3.774763 9.762026 1.402326 7.782012 28 C 9.896805 4.407601 12.201482 2.424256 9.884203 29 C 9.143570 4.956294 10.996051 2.425097 8.729067 30 C 10.032773 5.215390 12.161045 2.801133 9.740347 31 C 11.261593 6.620123 13.431408 4.229508 10.820032 32 H 4.931501 4.210802 4.840131 5.685580 6.023560 33 H 3.201739 3.816635 6.125735 4.655969 3.870455 34 H 2.644476 4.597127 5.108378 6.051354 4.134326 35 H 6.393957 4.864842 5.724119 4.889796 6.514670 36 H 6.129958 5.779643 4.312878 6.390396 6.560407 37 H 6.991925 4.636525 5.929623 5.351353 7.579341 38 H 3.676410 5.657933 5.116609 5.621739 3.139298 39 H 4.675011 7.272090 3.372335 7.416811 4.261141 40 H 5.010712 8.509408 2.162125 9.980689 6.289782 41 H 5.753914 9.428464 2.144576 9.834621 5.507642 42 H 1.081207 6.935633 5.136520 8.211308 3.148889 43 H 7.604441 1.080658 9.816735 2.947156 8.462675 44 H 3.134863 8.476532 6.176537 8.514358 1.081457 45 H 8.991411 2.727280 11.337953 2.164771 9.417776 46 H 7.415092 4.039686 8.860208 2.146300 7.087080 47 H 10.741433 5.067265 13.189919 3.407412 10.788526 48 H 9.482317 5.898444 11.151823 3.408553 8.844550 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716712 2.451632 2.451594 1.428376 32 H 6.805783 6.137790 8.073120 7.516538 8.388708 33 H 5.719150 4.988081 6.826373 6.224614 7.048993 34 H 7.065630 6.527626 8.289627 7.834833 8.634479 35 H 6.234115 4.667620 7.172145 5.855025 7.014119 36 H 7.690386 6.348995 8.747319 7.589209 8.707667 37 H 6.521773 5.527176 7.615087 6.778811 7.731529 38 H 6.934474 5.295563 7.793364 6.371889 7.552338 39 H 8.799670 7.025504 9.687142 8.101303 9.380767 40 H 11.144444 10.244353 12.382253 11.575412 12.584810 41 H 11.211383 9.492075 12.146075 10.571759 11.859491 42 H 9.174041 8.553745 10.297434 9.747112 10.563124 43 H 2.916554 4.321330 4.252449 5.321093 5.296627 44 H 9.616484 8.197299 10.335574 9.023842 10.067154 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367528 3.256688 0.000000 34 H 9.997116 2.600969 1.779444 0.000000 35 H 8.255006 3.058773 4.260368 4.740989 0.000000 36 H 9.985863 2.497485 4.714735 4.522947 1.776257 37 H 9.039114 2.474509 4.855652 4.871220 1.774290 38 H 8.721163 4.031732 2.594626 3.460811 3.484219 39 H 10.529870 4.314592 4.524905 4.583842 3.535028 40 H 13.942536 4.492533 6.144225 4.648250 6.438446 41 H 13.004192 5.801154 6.596393 6.118807 5.549811 42 H 11.838043 4.892098 3.585254 2.543787 6.827016 43 H 6.630690 5.143462 4.655527 5.377452 5.921673 44 H 11.050455 6.955088 4.764700 5.186524 7.109862 45 H 4.579666 6.838756 5.895032 7.064022 6.708876 46 H 4.595678 5.569979 4.530156 6.041220 3.793571 47 H 2.674453 8.951056 7.700159 9.117727 8.197061 48 H 2.674571 8.045491 6.734146 8.373325 6.062989 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816129 0.000000 39 H 3.159289 4.701268 2.408958 0.000000 40 H 4.934312 6.135756 6.047778 4.950143 0.000000 41 H 4.512605 6.280342 4.763755 2.499239 4.299101 42 H 6.393949 7.165529 4.506869 5.345125 4.649770 43 H 6.815476 5.597770 6.651904 8.332615 9.349365 44 H 7.243796 8.325524 3.662888 4.643129 7.105523 45 H 8.009726 6.750296 7.443902 9.299816 11.177995 46 H 5.506944 4.896200 4.412260 6.015833 9.493024 47 H 9.738004 8.537561 8.813789 10.741162 13.281978 48 H 7.827714 7.179638 6.477101 8.082359 11.921179 41 42 43 44 45 41 H 0.000000 42 H 6.218178 0.000000 43 H 10.473690 7.599141 0.000000 44 H 5.769823 4.166138 9.284359 0.000000 45 H 11.646933 9.189550 2.251020 10.062822 0.000000 46 H 8.477682 8.025095 4.793502 7.477888 4.296686 47 H 13.194821 11.094923 4.700245 11.246435 2.452405 48 H 10.519141 10.173833 6.343579 9.022562 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8003686571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3400 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003217 -0.000002264 2 9 0.000000450 -0.000002386 -0.000000505 3 9 -0.000000318 0.000001435 0.000000287 4 8 -0.000000370 0.000001527 0.000000658 5 7 0.000000077 -0.000001081 0.000003132 6 7 -0.000000048 -0.000000279 -0.000001583 7 7 -0.000000246 0.000000289 0.000003984 8 7 -0.000000068 -0.000001050 0.000005632 9 7 -0.000000382 0.000002545 -0.000000655 10 6 -0.000000064 0.000000050 0.000000201 11 6 0.000000127 -0.000000383 -0.000001586 12 6 0.000000172 -0.000001384 0.000001501 13 6 -0.000000178 0.000000427 0.000000166 14 6 -0.000000077 0.000001129 -0.000002876 15 6 0.000000251 -0.000001114 -0.000001770 16 6 0.000000218 -0.000000762 -0.000000294 17 6 -0.000000266 0.000002007 0.000000771 18 6 0.000000274 -0.000001211 -0.000001683 19 6 0.000000180 -0.000000511 -0.000000009 20 6 -0.000000384 0.000002431 0.000000584 21 6 0.000000237 -0.000001959 0.000004165 22 6 0.000000572 -0.000002949 -0.000001966 23 6 -0.000000252 0.000001121 0.000000249 24 6 0.000000164 -0.000000437 -0.000001491 25 6 -0.000000250 0.000000263 0.000005433 26 6 0.000000422 -0.000001355 -0.000001706 27 6 -0.000000159 0.000001272 -0.000001106 28 6 0.000000227 -0.000000577 -0.000001606 29 6 -0.000000249 0.000002041 -0.000000780 30 6 -0.000000112 0.000001104 -0.000001016 31 6 -0.000000481 0.000001813 -0.000000733 32 1 0.000000345 -0.000001391 -0.000002130 33 1 0.000000174 -0.000001516 0.000001501 34 1 0.000000441 -0.000002565 0.000001007 35 1 -0.000000275 0.000002107 -0.000002511 36 1 -0.000000152 0.000001615 -0.000002858 37 1 0.000000033 0.000000743 -0.000004192 38 1 -0.000000318 0.000001566 0.000001891 39 1 -0.000000592 0.000003002 0.000000850 40 1 0.000000252 -0.000001506 -0.000000400 41 1 -0.000000703 0.000003661 0.000000885 42 1 0.000000411 -0.000003115 0.000003740 43 1 0.000000803 -0.000003909 -0.000002251 44 1 -0.000000469 0.000001220 0.000006398 45 1 0.000000551 -0.000002682 -0.000002123 46 1 -0.000000334 0.000001957 -0.000000795 47 1 0.000000259 -0.000001324 -0.000001754 48 1 -0.000000585 0.000003339 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000034 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 77 DE= -2.73D-12 DEPred=-3.51D-12 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00227 0.00294 0.00329 0.00479 Eigenvalues --- 0.00556 0.00990 0.01185 0.01446 0.01515 Eigenvalues --- 0.01799 0.01879 0.01895 0.02073 0.02073 Eigenvalues --- 0.02136 0.02146 0.02160 0.02174 0.02184 Eigenvalues --- 0.02192 0.02205 0.02212 0.02219 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02294 0.02455 Eigenvalues --- 0.02518 0.02618 0.02924 0.03906 0.04834 Eigenvalues --- 0.04881 0.04950 0.05508 0.05603 0.05690 Eigenvalues --- 0.05833 0.05905 0.06422 0.06821 0.07350 Eigenvalues --- 0.07479 0.08139 0.08758 0.09301 0.12332 Eigenvalues --- 0.13184 0.14273 0.14981 0.15708 0.15939 Eigenvalues --- 0.15955 0.15997 0.16001 0.16004 0.16015 Eigenvalues --- 0.16036 0.16073 0.16114 0.16780 0.17048 Eigenvalues --- 0.17935 0.18257 0.19740 0.21449 0.21999 Eigenvalues --- 0.22455 0.22654 0.23060 0.23526 0.24002 Eigenvalues --- 0.24126 0.24494 0.24712 0.24867 0.24987 Eigenvalues --- 0.24993 0.25410 0.25900 0.26437 0.26953 Eigenvalues --- 0.28158 0.28349 0.29337 0.30238 0.31768 Eigenvalues --- 0.32178 0.32788 0.33650 0.34450 0.34488 Eigenvalues --- 0.34541 0.34641 0.34767 0.35047 0.35210 Eigenvalues --- 0.35385 0.35403 0.35437 0.35467 0.35513 Eigenvalues --- 0.35594 0.35611 0.35868 0.35961 0.36023 Eigenvalues --- 0.36291 0.41041 0.41464 0.42546 0.42675 Eigenvalues --- 0.43069 0.43649 0.45175 0.45451 0.45583 Eigenvalues --- 0.46689 0.46893 0.47419 0.47537 0.47878 Eigenvalues --- 0.47997 0.48620 0.49203 0.50299 0.50591 Eigenvalues --- 0.53106 0.54113 0.56502 0.57339 0.61529 Eigenvalues --- 0.61858 0.65891 1.26454 Eigenvalue 1 is 9.19D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50944 -0.50873 -0.47637 -0.47567 -0.06504 D86 D102 D4 D111 D88 1 -0.06475 -0.06434 0.05338 0.05004 -0.03293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.27698854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96953 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 -0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 0.00000 0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 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0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000584 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-7.975690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750528 -1.702375 2.567337 2 9 0 -3.564855 -1.123646 1.733708 3 9 0 -6.998864 -1.094743 -1.439045 4 8 0 -0.862912 0.286103 -1.253087 5 7 0 -2.130311 2.033810 0.730901 6 7 0 1.549480 -1.022090 0.232265 7 7 0 -1.827216 2.736081 -0.380932 8 7 0 -3.508309 3.733250 0.739086 9 7 0 8.649953 0.932208 -1.676141 10 6 0 -1.553553 -0.210359 -0.135649 11 6 0 -0.885179 -1.562765 0.261415 12 6 0 -1.430482 0.801090 1.026811 13 6 0 -3.029082 -0.453250 -0.475030 14 6 0 -0.803300 -2.512741 -0.934610 15 6 0 0.478635 -1.383548 0.871208 16 6 0 -3.962357 -0.893968 0.463690 17 6 0 -3.506431 -0.242264 -1.770080 18 6 0 2.650074 -0.968147 1.057093 19 6 0 -5.297375 -1.116847 0.171828 20 6 0 -4.837844 -0.452423 -2.114280 21 6 0 -3.134201 2.638726 1.382268 22 6 0 2.402180 -1.305770 2.364568 23 6 0 -5.712295 -0.886668 -1.130996 24 6 0 3.945754 -0.567258 0.491179 25 6 0 -2.683456 3.743200 -0.332773 26 6 0 5.118716 -0.564501 1.260658 27 6 0 4.019777 -0.175123 -0.853167 28 6 0 6.328895 -0.179829 0.709239 29 6 0 5.225071 0.211189 -1.416296 30 6 0 6.388941 0.211500 -0.636080 31 6 0 7.635365 0.608748 -1.209557 32 1 0 -1.527619 -2.010122 1.026126 33 1 0 -0.372793 1.031098 1.179098 34 1 0 -1.846714 0.399892 1.950822 35 1 0 -0.147295 -2.099224 -1.702034 36 1 0 -1.794234 -2.673897 -1.366728 37 1 0 -0.404510 -3.479795 -0.617613 38 1 0 -1.062255 1.240184 -1.313493 39 1 0 -2.799446 0.089361 -2.522153 40 1 0 -5.985153 -1.457682 0.936437 41 1 0 -5.196024 -0.285594 -3.123829 42 1 0 -3.547702 2.257716 2.305771 43 1 0 3.084944 -1.341256 3.201465 44 1 0 -2.703785 4.507524 -1.097591 45 1 0 5.093579 -0.869338 2.301558 46 1 0 3.113731 -0.177378 -1.448495 47 1 0 7.230081 -0.182094 1.312944 48 1 0 5.271448 0.513835 -2.457042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433101 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599225 4.267180 6.292155 0.000000 5 N 5.062687 3.610133 6.180560 2.932062 0.000000 6 N 2.560014 5.331141 8.710496 3.120461 4.809160 7 N 5.919201 4.731658 6.522327 2.773613 1.349528 8 N 7.143263 4.958014 6.343322 4.780136 2.187931 9 N 9.346072 12.847379 15.781325 9.544162 11.100516 10 C 3.852406 2.893773 5.668543 1.404324 2.473834 11 C 2.830601 3.088873 6.362999 2.390089 3.834856 12 C 3.660240 2.959705 6.378205 2.405261 1.448075 13 C 5.010166 2.369601 4.135215 2.417500 2.906463 14 C 3.915955 4.083589 6.375750 2.817536 5.020559 15 C 1.747120 4.142615 7.831581 3.016639 4.301699 16 C 5.223996 1.350447 3.589023 3.734494 3.464055 17 C 6.250344 3.613416 3.610179 2.744931 3.650908 18 C 2.535390 6.253585 9.967384 4.387613 5.654222 19 C 6.531342 2.332626 2.343174 4.864475 4.502166 20 C 7.396608 4.108291 2.353407 4.133661 4.648349 21 C 5.944802 3.803211 6.069120 4.199843 1.340895 22 C 1.710662 6.003054 10.143551 5.126628 5.862178 23 C 7.490735 3.588062 1.339197 4.990672 4.982616 24 C 3.975977 7.633000 11.126036 5.185939 6.613742 25 C 7.060961 5.360355 6.576646 4.014085 2.087915 26 C 4.699280 8.714403 12.425993 6.543876 7.718824 27 C 4.971955 8.069589 11.072462 4.920704 6.724005 28 C 6.073620 9.991327 13.530756 7.469264 8.744074 29 C 6.289085 9.432237 12.293517 6.090631 7.876169 30 C 6.761397 10.318748 13.475323 7.278436 8.818565 31 C 8.185793 11.709352 14.734830 8.504511 10.058062 32 H 2.767669 2.331704 6.070379 3.302922 4.099241 33 H 3.265108 3.890986 7.434964 2.590513 2.072482 34 H 3.397835 2.306581 6.345848 3.353483 2.058718 35 H 4.380764 4.943257 6.929801 2.530503 5.189749 36 H 4.785032 3.892439 5.439405 3.105137 5.164833 37 H 3.825865 4.589982 7.060363 3.846551 5.932682 38 H 5.196698 4.597405 6.380515 0.976553 2.439290 39 H 6.458756 4.491057 4.495591 2.323661 3.848504 40 H 6.934631 2.570033 2.608112 5.837136 5.205053 41 H 8.352132 5.192178 2.596815 4.754195 5.444004 42 H 5.850257 3.429454 6.096979 4.874507 2.130574 43 H 2.445818 6.813332 11.103076 6.170648 6.685330 44 H 7.995424 6.361428 7.067509 4.607969 3.129140 45 H 4.430202 8.680761 12.659783 7.032094 7.942281 46 H 4.902779 7.458240 10.154123 4.008328 6.094185 47 H 6.772693 10.844086 14.521338 8.502956 9.636698 48 H 7.112994 9.915845 12.417101 6.255538 8.201179 6 7 8 9 10 6 N 0.000000 7 N 5.089395 0.000000 8 N 6.960701 2.252745 0.000000 9 N 7.607760 10.709930 12.708363 0.000000 10 C 3.228480 2.969270 4.487570 10.382202 0.000000 11 C 2.494141 4.447485 5.929313 10.044787 1.559931 12 C 3.582662 2.425558 3.605234 10.437352 1.545798 13 C 4.667663 3.409570 4.385261 11.822099 1.533415 14 C 3.019803 5.376346 7.009332 10.088683 2.549938 15 C 1.298310 4.884275 6.488050 8.866914 2.553414 16 C 5.518181 4.295284 4.657590 12.922235 2.574658 17 C 5.493610 3.690533 4.701131 12.213349 2.546785 18 C 1.376430 5.986264 7.754350 6.861521 4.434790 19 C 6.847778 5.214653 5.200575 14.217651 3.864255 20 C 6.828521 4.715393 5.237291 13.565760 3.841892 21 C 6.054829 2.196944 1.323488 12.293591 3.594414 22 C 2.313934 6.462362 7.935224 7.769849 4.806125 23 C 7.389871 5.364769 5.449624 14.487224 4.329346 24 C 2.452761 6.708190 8.609232 5.392140 5.546411 25 C 6.398829 1.322783 1.352540 11.753828 4.116573 26 C 3.742516 7.863500 9.652371 4.830586 6.825999 27 C 2.828054 6.548698 8.630338 4.831355 5.619439 28 C 4.876445 8.730015 10.586957 3.509128 7.927658 29 C 4.212921 7.561866 9.660358 3.509588 6.911404 30 C 5.069137 8.599060 10.594780 2.591009 7.969417 31 C 6.463473 9.734095 11.736320 1.162633 9.287650 32 H 3.327906 4.959436 6.082092 10.933551 2.142321 33 H 2.967694 2.730570 4.162535 9.464255 2.159623 34 H 4.063202 3.300793 3.916691 11.118374 2.193562 35 H 2.789404 5.286551 7.160533 9.304935 2.828239 36 H 4.057791 5.499159 6.958738 11.053542 2.764508 37 H 3.252796 6.381005 7.968828 10.127663 3.498829 38 H 3.785289 1.921600 4.051129 9.723855 1.932037 39 H 5.266431 3.540506 4.941265 11.511510 2.708778 40 H 7.579993 6.050748 5.754952 15.057340 4.726972 41 H 7.570180 5.291774 5.824226 13.974617 4.711950 42 H 6.406077 3.226031 2.152499 12.899433 4.003568 43 H 3.357925 7.320353 8.676687 7.741382 5.825025 44 H 7.101789 2.102375 2.149452 11.917422 4.950433 45 H 4.106817 8.251801 9.880163 5.631648 7.110458 46 H 2.446502 5.834457 7.995620 5.650908 4.848525 47 H 5.843175 9.665381 11.444311 3.491753 8.902329 48 H 4.841951 7.722671 9.882510 3.492726 7.245272 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067055 0.000000 15 C 1.504644 2.905440 3.870645 2.485842 0.000000 16 C 3.155508 3.098502 1.395145 3.815142 4.486442 17 C 3.569546 3.636035 1.396256 3.627671 4.915249 18 C 3.672150 4.447703 5.904688 4.275330 2.218617 19 C 4.435578 4.400266 2.450294 4.834195 5.824307 20 C 4.743453 4.800819 2.441057 4.681248 6.168069 21 C 4.895605 2.530991 3.608451 6.110536 5.430696 22 C 3.911014 4.573593 6.187788 4.755677 2.436432 23 C 5.069217 5.083166 2.796028 5.175028 6.525589 24 C 4.937786 5.573437 7.042365 5.326471 3.582132 25 C 5.633838 3.474828 4.213062 6.560031 6.142633 26 C 6.167801 6.694141 8.331363 6.609471 4.727882 27 C 5.217896 5.847447 7.064472 5.360333 4.119885 28 C 7.359070 7.827579 9.436578 7.681987 5.975008 29 C 6.580028 7.114292 8.334177 6.632727 5.504954 30 C 7.540976 8.015996 9.442827 7.696683 6.304587 31 C 8.915093 9.339590 10.742337 9.001686 7.714766 32 H 1.094368 2.812889 2.632814 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830301 4.230587 3.123055 35 H 2.165038 4.183896 3.538286 1.090999 2.743274 36 H 2.170679 4.235196 2.692815 1.093000 3.440827 37 H 2.163039 4.699226 4.008577 1.093030 2.718600 38 H 3.219971 2.409444 2.727480 3.780880 3.745828 39 H 3.760610 3.869854 2.130228 3.643601 4.942689 40 H 5.145526 5.084806 3.426292 5.609418 6.464542 41 H 5.628004 5.708590 3.426351 5.389702 7.026206 42 H 5.085715 2.870560 3.918055 6.386633 5.614994 43 H 4.945183 5.450490 7.189332 5.796373 3.496389 44 H 6.480943 4.457806 5.010257 7.274787 6.979161 45 H 6.355201 6.854101 8.594196 6.924359 4.858810 46 H 4.564467 5.266347 6.225584 4.589240 3.712088 47 H 8.298759 8.720888 10.417332 8.661329 6.871729 48 H 7.043176 7.558811 8.588506 6.955611 6.135827 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813396 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148159 2.424648 0.000000 21 C 3.742934 4.286719 6.824450 4.499869 4.968244 22 C 6.655092 7.289584 1.372928 8.007931 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914904 7.794484 1.469611 9.264959 9.162598 25 C 4.875784 4.315909 7.250867 5.541413 5.041667 26 C 9.121929 9.147807 2.509693 10.487402 10.513603 27 C 8.121903 7.582153 2.480740 9.420552 8.951243 28 C 10.318922 10.143203 3.778382 11.676343 11.521399 29 C 9.442698 8.750424 3.760199 10.724164 10.108898 30 C 10.468090 9.970468 4.270542 11.789283 11.343128 31 C 11.813766 11.188299 5.698897 13.120277 12.550918 32 H 2.736801 3.854838 4.305786 3.967219 4.821427 33 H 4.135536 4.487626 3.626237 5.466239 5.743157 34 H 2.891640 4.124577 4.784494 4.168019 5.118432 35 H 4.549472 3.838844 4.088691 5.567742 4.988302 36 H 3.349527 3.001191 5.341945 4.130806 3.841529 37 H 4.529237 4.629438 4.294590 5.490617 5.573100 38 H 4.015417 2.894844 4.927250 5.069321 4.214410 39 H 3.351799 1.084167 6.605043 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.674005 4.781649 7.097733 4.359214 5.342862 43 H 7.573634 8.328881 2.219606 8.915848 9.582157 44 H 5.761746 4.863843 7.955466 6.322316 5.494446 45 H 9.240582 9.535808 2.743934 10.609852 10.876884 46 H 7.364847 6.628286 2.668008 8.617120 7.984138 47 H 11.247163 11.170557 4.654010 12.614003 12.548058 48 H 9.786508 8.837125 4.627853 11.012271 10.161148 21 22 23 24 25 21 C 0.000000 22 C 6.868441 0.000000 23 C 5.038995 8.845299 0.000000 24 C 7.822924 2.537244 9.798540 0.000000 25 C 2.089115 7.657117 5.589875 7.950181 0.000000 26 C 8.853592 3.024511 11.096603 1.402834 9.053684 27 C 8.005893 3.774759 9.762004 1.402326 7.781864 28 C 9.896839 4.407601 12.201489 2.424255 9.884251 29 C 9.143431 4.956290 10.996029 2.425096 8.728913 30 C 10.032716 5.215387 12.161037 2.801132 9.740292 31 C 11.261525 6.620119 13.431399 4.229507 10.819964 32 H 4.931504 4.210803 4.840127 5.685581 6.023560 33 H 3.201738 3.816643 6.125736 4.655945 3.870455 34 H 2.644476 4.597126 5.108381 6.051332 4.134326 35 H 6.393958 4.864838 5.724125 4.889801 6.514669 36 H 6.129964 5.779640 4.312883 6.390400 6.560406 37 H 6.991927 4.636519 5.929625 5.351363 7.579340 38 H 3.676413 5.657943 5.116608 5.621729 3.139299 39 H 4.675022 7.272094 3.372335 7.416808 4.261148 40 H 5.010714 8.509406 2.162125 9.980683 6.289776 41 H 5.753927 9.428466 2.144576 9.834619 5.507647 42 H 1.081207 6.935631 5.136534 8.211279 3.148889 43 H 7.604440 1.080658 9.816735 2.947153 8.462681 44 H 3.134863 8.476544 6.176533 8.514339 1.081457 45 H 8.991551 2.727283 11.337974 2.164770 9.417935 46 H 7.414871 4.039681 8.860171 2.146300 7.086829 47 H 10.741517 5.067267 13.189934 3.407412 10.788630 48 H 9.482110 5.898439 11.151790 3.408553 8.844310 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805777 6.137799 8.073116 7.516546 8.388710 33 H 5.719201 4.987960 6.826400 6.224500 7.048947 34 H 7.065663 6.527536 8.289643 7.834745 8.634440 35 H 6.234082 4.667679 7.172123 5.855080 7.014134 36 H 7.690357 6.349043 8.747300 7.589257 8.707681 37 H 6.521723 5.527266 7.615055 6.778897 7.731557 38 H 6.934518 5.295474 7.793393 6.371802 7.552310 39 H 8.799686 7.025473 9.687155 8.101274 9.380759 40 H 11.144452 10.244329 12.382258 11.575388 12.584800 41 H 11.211395 9.492055 12.146084 10.571740 11.859486 42 H 9.174092 8.553615 10.297461 9.746979 10.563065 43 H 2.916557 4.321322 4.252448 5.321084 5.296621 44 H 9.616563 8.197146 10.335628 9.023681 10.067098 45 H 1.084911 3.404009 2.130002 3.873921 3.387608 46 H 3.392541 1.084131 3.872093 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158964 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788618 0.000000 33 H 8.367476 3.256691 0.000000 34 H 9.997072 2.600971 1.779444 0.000000 35 H 8.255025 3.058773 4.260362 4.740988 0.000000 36 H 9.985880 2.497485 4.714734 4.522950 1.776257 37 H 9.039147 2.474508 4.855650 4.871220 1.774290 38 H 8.721130 4.031732 2.594627 3.460812 3.484216 39 H 10.529860 4.314586 4.524906 4.583845 3.535025 40 H 13.942523 4.492532 6.144225 4.648251 6.438455 41 H 13.004185 5.801147 6.596394 6.118811 5.549813 42 H 11.837973 4.892102 3.585251 2.543788 6.827019 43 H 6.630683 5.143464 4.655532 5.377449 5.921671 44 H 11.050385 6.955087 4.764701 5.186524 7.109860 45 H 4.579666 6.838742 5.895151 7.064109 6.708810 46 H 4.595679 5.569993 4.529957 6.041077 3.793687 47 H 2.674453 8.951048 7.700224 9.117774 8.197021 48 H 2.674571 8.045504 6.733984 8.373200 6.063076 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982293 4.816127 0.000000 39 H 3.159280 4.701262 2.408959 0.000000 40 H 4.934324 6.135763 6.047776 4.950143 0.000000 41 H 4.512601 6.280338 4.763755 2.499239 4.299101 42 H 6.393959 7.165533 4.506872 5.345138 4.649778 43 H 6.815475 5.597767 6.651912 8.332617 9.349363 44 H 7.243792 8.325521 3.662888 4.643134 7.105514 45 H 8.009665 6.750188 7.443989 9.299846 11.178015 46 H 5.507033 4.896360 4.412093 6.015775 9.492985 47 H 9.737967 8.537498 8.813846 10.741186 13.281992 48 H 7.827790 7.179769 6.476966 8.082311 11.921143 41 42 43 44 45 41 H 0.000000 42 H 6.218195 0.000000 43 H 10.473691 7.599135 0.000000 44 H 5.769825 4.166138 9.284368 0.000000 45 H 11.646954 9.189680 2.251034 10.062989 0.000000 46 H 8.477646 8.024891 4.793491 7.477628 4.296685 47 H 13.194839 11.094998 4.700248 11.246550 2.452408 48 H 10.519110 10.173638 6.343568 9.022306 4.958737 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480058 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624462 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8013623868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003249 -0.000002193 2 9 0.000000443 -0.000002405 -0.000000490 3 9 -0.000000230 0.000001455 0.000000303 4 8 -0.000000245 0.000001509 0.000000694 5 7 0.000000007 -0.000001005 0.000003086 6 7 0.000000087 -0.000000229 -0.000001504 7 7 -0.000000250 0.000000364 0.000004062 8 7 -0.000000073 -0.000001154 0.000005671 9 7 -0.000000475 0.000002491 -0.000000633 10 6 -0.000000023 0.000000144 0.000000200 11 6 0.000000192 -0.000000443 -0.000001678 12 6 0.000000206 -0.000001355 0.000001422 13 6 -0.000000078 0.000000409 0.000000195 14 6 -0.000000083 0.000001096 -0.000002920 15 6 0.000000294 -0.000001075 -0.000001725 16 6 0.000000140 -0.000000799 -0.000000126 17 6 -0.000000405 0.000002047 0.000000565 18 6 0.000000334 -0.000001235 -0.000001696 19 6 0.000000089 -0.000000513 -0.000000103 20 6 -0.000000440 0.000002403 0.000000623 21 6 0.000000234 -0.000001958 0.000004136 22 6 0.000000563 -0.000002862 -0.000002089 23 6 -0.000000254 0.000001104 0.000000253 24 6 0.000000138 -0.000000450 -0.000001480 25 6 -0.000000179 0.000000232 0.000005377 26 6 0.000000275 -0.000001337 -0.000001745 27 6 -0.000000197 0.000001234 -0.000001022 28 6 0.000000107 -0.000000613 -0.000001446 29 6 -0.000000366 0.000001987 -0.000000770 30 6 -0.000000180 0.000001100 -0.000001107 31 6 -0.000000140 0.000001939 -0.000000866 32 1 0.000000337 -0.000001391 -0.000002067 33 1 0.000000232 -0.000001562 0.000001503 34 1 0.000000412 -0.000002584 0.000001000 35 1 -0.000000287 0.000002116 -0.000002484 36 1 -0.000000175 0.000001614 -0.000002863 37 1 0.000000030 0.000000726 -0.000004190 38 1 -0.000000394 0.000001566 0.000001945 39 1 -0.000000559 0.000003033 0.000000856 40 1 0.000000283 -0.000001508 -0.000000394 41 1 -0.000000692 0.000003660 0.000000918 42 1 0.000000388 -0.000003099 0.000003749 43 1 0.000000772 -0.000003926 -0.000002287 44 1 -0.000000479 0.000001253 0.000006405 45 1 0.000000575 -0.000002675 -0.000002125 46 1 -0.000000325 0.000001932 -0.000000800 47 1 0.000000327 -0.000001313 -0.000001723 48 1 -0.000000564 0.000003327 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 78 DE= 5.91D-12 DEPred=-7.98D-12 R=-7.41D-01 Trust test=-7.41D-01 RLast= 2.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00261 0.00294 0.00323 0.00515 Eigenvalues --- 0.00565 0.00991 0.01218 0.01450 0.01524 Eigenvalues --- 0.01801 0.01884 0.01905 0.02073 0.02079 Eigenvalues --- 0.02136 0.02147 0.02168 0.02177 0.02185 Eigenvalues --- 0.02191 0.02206 0.02215 0.02219 0.02239 Eigenvalues --- 0.02253 0.02269 0.02278 0.02296 0.02457 Eigenvalues --- 0.02519 0.02640 0.02929 0.03912 0.04880 Eigenvalues --- 0.04930 0.05092 0.05516 0.05613 0.05694 Eigenvalues --- 0.05833 0.05931 0.06439 0.06829 0.07424 Eigenvalues --- 0.07566 0.08155 0.08888 0.09381 0.12485 Eigenvalues --- 0.13280 0.14605 0.15530 0.15931 0.15957 Eigenvalues --- 0.15991 0.15998 0.16001 0.16005 0.16030 Eigenvalues --- 0.16088 0.16114 0.16142 0.16955 0.17138 Eigenvalues --- 0.18176 0.18463 0.20428 0.21396 0.22020 Eigenvalues --- 0.22470 0.22759 0.23293 0.23780 0.24066 Eigenvalues --- 0.24167 0.24518 0.24707 0.24932 0.24996 Eigenvalues --- 0.25061 0.25565 0.25920 0.26478 0.27045 Eigenvalues --- 0.28285 0.28439 0.29427 0.31026 0.31622 Eigenvalues --- 0.32306 0.32957 0.33899 0.34457 0.34502 Eigenvalues --- 0.34540 0.34650 0.34799 0.35022 0.35207 Eigenvalues --- 0.35402 0.35424 0.35436 0.35497 0.35522 Eigenvalues --- 0.35597 0.35646 0.35885 0.35927 0.36134 Eigenvalues --- 0.36465 0.40999 0.41479 0.42627 0.42747 Eigenvalues --- 0.43373 0.43913 0.45309 0.45659 0.45897 Eigenvalues --- 0.46765 0.46932 0.47463 0.47622 0.47883 Eigenvalues --- 0.48267 0.48998 0.49507 0.50009 0.50744 Eigenvalues --- 0.53142 0.54289 0.56834 0.57651 0.61573 Eigenvalues --- 0.61889 0.66162 1.26837 Eigenvalue 1 is 2.08D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50446 0.50392 0.47356 0.47301 0.06721 D102 D86 D4 D111 D15 1 0.06667 0.06482 -0.05416 -0.05074 0.04769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.24573782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15577 0.84423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 0.00000 2.49970 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.615602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702392 2.567319 2 9 0 -3.564852 -1.123671 1.733697 3 9 0 -6.998866 -1.094729 -1.439052 4 8 0 -0.862916 0.286123 -1.253082 5 7 0 -2.130316 2.033803 0.730928 6 7 0 1.549482 -1.022088 0.232254 7 7 0 -1.827224 2.736088 -0.380898 8 7 0 -3.508314 3.733244 0.739138 9 7 0 8.649965 0.932176 -1.676147 10 6 0 -1.553555 -0.210354 -0.135650 11 6 0 -0.885177 -1.562763 0.261396 12 6 0 -1.430486 0.801081 1.026823 13 6 0 -3.029084 -0.453243 -0.475033 14 6 0 -0.803297 -2.512724 -0.934641 15 6 0 0.478635 -1.383552 0.871192 16 6 0 -3.962356 -0.893976 0.463682 17 6 0 -3.506435 -0.242241 -1.770079 18 6 0 2.650074 -0.968148 1.057085 19 6 0 -5.297375 -1.116853 0.171819 20 6 0 -4.837848 -0.452397 -2.114280 21 6 0 -3.134204 2.638713 1.382305 22 6 0 2.402177 -1.305782 2.364557 23 6 0 -5.712297 -0.886657 -1.131001 24 6 0 3.945755 -0.567258 0.491175 25 6 0 -2.683463 3.743207 -0.332724 26 6 0 5.118693 -0.564374 1.260691 27 6 0 4.019806 -0.175251 -0.853208 28 6 0 6.328874 -0.179711 0.709272 29 6 0 5.225103 0.211051 -1.416336 30 6 0 6.388948 0.211485 -0.636085 31 6 0 7.635375 0.608723 -1.209562 32 1 0 -1.527617 -2.010131 1.026102 33 1 0 -0.372797 1.031089 1.179113 34 1 0 -1.846717 0.399871 1.950828 35 1 0 -0.147292 -2.099197 -1.702059 36 1 0 -1.794231 -2.673875 -1.366761 37 1 0 -0.404507 -3.479782 -0.617656 38 1 0 -1.062261 1.240204 -1.313477 39 1 0 -2.799451 0.089396 -2.522149 40 1 0 -5.985152 -1.457700 0.936424 41 1 0 -5.196030 -0.285555 -3.123827 42 1 0 -3.547702 2.257691 2.305805 43 1 0 3.084941 -1.341286 3.201453 44 1 0 -2.703794 4.507540 -1.097533 45 1 0 5.093535 -0.869096 2.301625 46 1 0 3.113779 -0.177601 -1.448563 47 1 0 7.230041 -0.181877 1.313007 48 1 0 5.271501 0.513595 -2.457111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599222 4.267180 6.292156 0.000000 5 N 5.062680 3.610136 6.180559 2.932061 0.000000 6 N 2.560014 5.331141 8.710498 3.120465 4.809164 7 N 5.919196 4.731660 6.522326 2.773612 1.349528 8 N 7.143255 4.958020 6.343326 4.780137 2.187931 9 N 9.346074 12.847385 15.781333 9.544175 11.100543 10 C 3.852403 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390088 3.834856 12 C 3.660234 2.959706 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417500 2.906463 14 C 3.915958 4.083587 6.375752 2.817536 5.020559 15 C 1.747120 4.142613 7.831582 3.016640 4.301699 16 C 5.223991 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744931 3.650906 18 C 2.535390 6.253583 9.967385 4.387615 5.654221 19 C 6.531338 2.332626 2.343174 4.864475 4.502167 20 C 7.396605 4.108291 2.353407 4.133662 4.648347 21 C 5.944794 3.803217 6.069123 4.199845 1.340895 22 C 1.710662 6.003049 10.143549 5.126627 5.862173 23 C 7.490732 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633000 11.126039 5.185943 6.613747 25 C 7.060955 5.360359 6.576647 4.014086 2.087915 26 C 4.699281 8.714385 12.425985 6.543855 7.718763 27 C 4.971957 8.069611 11.072479 4.920746 6.724092 28 C 6.073621 9.991313 13.530751 7.469249 8.744027 29 C 6.289087 9.432259 12.293534 6.090669 7.876252 30 C 6.761399 10.318752 13.475329 7.278446 8.818584 31 C 8.185795 11.709358 14.734837 8.504523 10.058085 32 H 2.767668 2.331701 6.070379 3.302922 4.099241 33 H 3.265101 3.890986 7.434963 2.590514 2.072482 34 H 3.397829 2.306581 6.345845 3.353482 2.058718 35 H 4.380766 4.943257 6.929805 2.530504 5.189749 36 H 4.785034 3.892438 5.439407 3.105135 5.164832 37 H 3.825870 4.589979 7.060364 3.846550 5.932683 38 H 5.196695 4.597405 6.380514 0.976553 2.439290 39 H 6.458755 4.491057 4.495591 2.323661 3.848502 40 H 6.934626 2.570033 2.608112 5.837136 5.205054 41 H 8.352130 5.192178 2.596815 4.754196 5.444002 42 H 5.850249 3.429462 6.096983 4.874508 2.130574 43 H 2.445817 6.813327 11.103073 6.170649 6.685329 44 H 7.995418 6.361432 7.067510 4.607970 3.129140 45 H 4.430204 8.680727 12.659768 7.032054 7.942162 46 H 4.902781 7.458280 10.154152 4.008410 6.094343 47 H 6.772694 10.844062 14.521326 8.502927 9.636614 48 H 7.112996 9.915879 12.417127 6.255597 8.201312 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960704 2.252745 0.000000 9 N 7.607760 10.709961 12.708396 0.000000 10 C 3.228483 2.969270 4.487572 10.382212 0.000000 11 C 2.494142 4.447485 5.929315 10.044787 1.559931 12 C 3.582665 2.425558 3.605234 10.437371 1.545798 13 C 4.667666 3.409569 4.385264 11.822109 1.533415 14 C 3.019802 5.376346 7.009335 10.088674 2.549938 15 C 1.298310 4.884276 6.488050 8.866914 2.553414 16 C 5.518182 4.295285 4.657595 12.922243 2.574658 17 C 5.493614 3.690531 4.701133 12.213359 2.546785 18 C 1.376430 5.986264 7.754348 6.861522 4.434791 19 C 6.847779 5.214652 5.200580 14.217658 3.864255 20 C 6.828524 4.715390 5.237293 13.565769 3.841892 21 C 6.054832 2.196944 1.323488 12.293618 3.594415 22 C 2.313933 6.462358 7.935217 7.769852 4.806123 23 C 7.389873 5.364767 5.449628 14.487232 4.329346 24 C 2.452761 6.708196 8.609236 5.392140 5.546414 25 C 6.398833 1.322783 1.352540 11.753862 4.116574 26 C 3.742520 7.863436 9.652294 4.830587 6.825979 27 C 2.828050 6.548797 8.630439 4.831355 5.619473 28 C 4.876448 8.729965 10.586896 3.509128 7.927643 29 C 4.212918 7.561961 9.660459 3.509588 6.911435 30 C 5.069137 8.599083 10.594801 2.591009 7.969425 31 C 6.463473 9.734123 11.736348 1.162633 9.287659 32 H 3.327906 4.959437 6.082094 10.933549 2.142321 33 H 2.967698 2.730571 4.162534 9.464276 2.159623 34 H 4.063204 3.300793 3.916691 11.118392 2.193561 35 H 2.789403 5.286551 7.160536 9.304925 2.828239 36 H 4.057791 5.499157 6.958740 11.053532 2.764506 37 H 3.252795 6.381005 7.968830 10.127648 3.498829 38 H 3.785294 1.921599 4.051130 9.723875 1.932036 39 H 5.266436 3.540503 4.941265 11.511521 2.708779 40 H 7.579994 6.050749 5.754959 15.057346 4.726972 41 H 7.570184 5.291771 5.824227 13.974628 4.711950 42 H 6.406079 3.226031 2.152499 12.899458 4.003570 43 H 3.357925 7.320354 8.676685 7.741389 5.825025 44 H 7.101794 2.102375 2.149452 11.917460 4.950434 45 H 4.106826 8.251678 9.880015 5.631647 7.110419 46 H 2.446494 5.834638 7.995802 5.650908 4.848590 47 H 5.843178 9.665292 11.444201 3.491753 8.902302 48 H 4.841946 7.722826 9.882676 3.492726 7.245321 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486441 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447702 5.904689 4.275332 2.218617 19 C 4.435577 4.400265 2.450294 4.834196 5.824306 20 C 4.743454 4.800818 2.441057 4.681250 6.168070 21 C 4.895606 2.530991 3.608455 6.110538 5.430696 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175030 6.525590 24 C 4.937787 5.573440 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167806 6.694094 8.331348 6.609502 4.727885 27 C 5.217892 5.847514 7.064499 5.360293 4.119883 28 C 7.359074 7.827545 9.436566 7.682009 5.975010 29 C 6.580025 7.114353 8.334203 6.632691 5.504952 30 C 7.540976 8.016010 9.442834 7.696677 6.304587 31 C 8.915093 9.339607 10.742346 9.001678 7.714767 32 H 1.094368 2.812890 2.632814 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830300 4.230588 3.123056 35 H 2.165038 4.183897 3.538288 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699227 4.008577 1.093030 2.718601 38 H 3.219971 2.409444 2.727479 3.780880 3.745829 39 H 3.760611 3.869853 2.130228 3.643603 4.942690 40 H 5.145526 5.084805 3.426292 5.609419 6.464541 41 H 5.628005 5.708589 3.426351 5.389705 7.026208 42 H 5.085717 2.870560 3.918059 6.386636 5.614994 43 H 4.945182 5.450489 7.189330 5.796372 3.496388 44 H 6.480944 4.457806 5.010258 7.274788 6.979162 45 H 6.355211 6.854010 8.594167 6.924417 4.858817 46 H 4.564459 5.266469 6.225633 4.589161 3.712084 47 H 8.298765 8.720827 10.417311 8.661367 6.871732 48 H 7.043169 7.558907 8.588546 6.955551 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813399 0.000000 19 C 1.384606 2.782693 7.997984 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742939 4.286721 6.824448 4.499873 4.968246 22 C 6.655088 7.289584 1.372928 8.007927 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794488 1.469611 9.264961 9.162602 25 C 4.875787 4.315909 7.250866 5.541416 5.041667 26 C 9.121914 9.147795 2.509695 10.487390 10.513594 27 C 8.121926 7.582179 2.480740 9.420571 8.951265 28 C 10.318911 10.143195 3.778383 11.676333 11.521392 29 C 9.442720 8.750449 3.760199 10.724183 10.108920 30 C 10.468096 9.970477 4.270543 11.789289 11.343136 31 C 11.813773 11.188308 5.698898 13.120284 12.550927 32 H 2.736800 3.854839 4.305786 3.967218 4.821427 33 H 4.135535 4.487626 3.626236 5.466239 5.743156 34 H 2.891639 4.124575 4.784494 4.168017 5.118430 35 H 4.549473 3.838848 4.088692 5.567744 4.988305 36 H 3.349527 3.001192 5.341946 4.130807 3.841530 37 H 4.529236 4.629439 4.294593 5.490616 5.573101 38 H 4.015417 2.894843 4.927252 5.069321 4.214408 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649933 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674012 4.781652 7.097730 4.359220 5.342865 43 H 7.573631 8.328881 2.219606 8.915844 9.582157 44 H 5.761748 4.863843 7.955466 6.322319 5.494446 45 H 9.240553 9.535785 2.743937 10.609829 10.876866 46 H 7.364887 6.628332 2.668007 8.617154 7.984175 47 H 11.247141 11.170540 4.654010 12.613986 12.548044 48 H 9.786542 8.837163 4.627853 11.012301 10.161181 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038998 8.845297 0.000000 24 C 7.822927 2.537245 9.798543 0.000000 25 C 2.089115 7.657112 5.589877 7.950186 0.000000 26 C 8.853523 3.024510 11.096593 1.402835 9.053611 27 C 8.005984 3.774763 9.762023 1.402326 7.781969 28 C 9.896784 4.407602 12.201482 2.424256 9.884193 29 C 9.143519 4.956294 10.996048 2.425097 8.729018 30 C 10.032734 5.215389 12.161043 2.801133 9.740315 31 C 11.261548 6.620122 13.431406 4.229507 10.819994 32 H 4.931506 4.210802 4.840127 5.685581 6.023562 33 H 3.201736 3.816638 6.125735 4.655949 3.870455 34 H 2.644476 4.597122 5.108379 6.051336 4.134326 35 H 6.393961 4.864839 5.724128 4.889800 6.514670 36 H 6.129966 5.779642 4.312884 6.390400 6.560405 37 H 6.991929 4.636523 5.929625 5.351363 7.579341 38 H 3.676414 5.657942 5.116607 5.621736 3.139299 39 H 4.675022 7.272094 3.372335 7.416813 4.261147 40 H 5.010719 8.509402 2.162125 9.980684 6.289779 41 H 5.753928 9.428466 2.144576 9.834624 5.507646 42 H 1.081207 6.935623 5.136539 8.211280 3.148889 43 H 7.604437 1.080658 9.816733 2.947155 8.462681 44 H 3.134863 8.476539 6.176534 8.514345 1.081457 45 H 8.991416 2.727281 11.337955 2.164771 9.417794 46 H 7.415034 4.039685 8.860204 2.146300 7.087020 47 H 10.741420 5.067266 13.189920 3.407412 10.788525 48 H 9.482253 5.898443 11.151819 3.408553 8.844483 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719144 4.988040 6.826359 6.224572 7.048963 34 H 7.065620 6.527594 8.289612 7.834800 8.634453 35 H 6.234112 4.667635 7.172145 5.855041 7.014127 36 H 7.690385 6.349007 8.747320 7.589223 8.707675 37 H 6.521773 5.527202 7.615093 6.778838 7.731547 38 H 6.934481 5.295542 7.793366 6.371866 7.552326 39 H 8.799675 7.025501 9.687147 8.101301 9.380768 40 H 11.144440 10.244347 12.382249 11.575405 12.584804 41 H 11.211388 9.492076 12.146080 10.571761 11.859494 42 H 9.174024 8.553698 10.297408 9.747060 10.563081 43 H 2.916555 4.321329 4.252449 5.321092 5.296626 44 H 9.616487 8.197257 10.335567 9.023793 10.067123 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367495 3.256692 0.000000 34 H 9.997087 2.600972 1.779444 0.000000 35 H 8.255016 3.058773 4.260362 4.740988 0.000000 36 H 9.985872 2.497486 4.714733 4.522950 1.776257 37 H 9.039134 2.474508 4.855650 4.871221 1.774290 38 H 8.721149 4.031732 2.594628 3.460812 3.484216 39 H 10.529871 4.314587 4.524906 4.583843 3.535030 40 H 13.942529 4.492531 6.144224 4.648250 6.438456 41 H 13.004195 5.801148 6.596394 6.118809 5.549818 42 H 11.837995 4.892105 3.585249 2.543787 6.827022 43 H 6.630689 5.143462 4.655531 5.377448 5.921670 44 H 11.050418 6.955088 4.764701 5.186523 7.109861 45 H 4.579665 6.838755 5.895042 7.064024 6.708867 46 H 4.595678 5.569981 4.530102 6.041180 3.793596 47 H 2.674453 8.951056 7.700152 9.117718 8.197059 48 H 2.674571 8.045494 6.734094 8.373284 6.063011 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982290 4.816127 0.000000 39 H 3.159281 4.701264 2.408957 0.000000 40 H 4.934324 6.135762 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393962 7.165536 4.506873 5.345140 4.649785 43 H 6.815475 5.597768 6.651915 8.332619 9.349358 44 H 7.243792 8.325522 3.662888 4.643132 7.105517 45 H 8.009720 6.750285 7.443919 9.299824 11.177993 46 H 5.506963 4.896238 4.412225 6.015826 9.493016 47 H 9.738003 8.537562 8.813796 10.741169 13.281974 48 H 7.827733 7.179674 6.477067 8.082353 11.921171 41 42 43 44 45 41 H 0.000000 42 H 6.218198 0.000000 43 H 10.473691 7.599130 0.000000 44 H 5.769824 4.166138 9.284368 0.000000 45 H 11.646939 9.189548 2.251023 10.062844 0.000000 46 H 8.477681 8.025039 4.793500 7.477828 4.296686 47 H 13.194827 11.094903 4.700245 11.246439 2.452405 48 H 10.519142 10.173769 6.343577 9.022493 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007605596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2253 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2536 2083. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003237 -0.000002195 2 9 0.000000436 -0.000002399 -0.000000500 3 9 -0.000000262 0.000001448 0.000000290 4 8 -0.000000272 0.000001524 0.000000677 5 7 0.000000008 -0.000000986 0.000003171 6 7 0.000000087 -0.000000226 -0.000001539 7 7 -0.000000216 0.000000388 0.000003991 8 7 -0.000000038 -0.000001165 0.000005672 9 7 -0.000000433 0.000002512 -0.000000632 10 6 -0.000000030 0.000000087 0.000000187 11 6 0.000000172 -0.000000413 -0.000001672 12 6 0.000000209 -0.000001417 0.000001418 13 6 -0.000000058 0.000000416 0.000000227 14 6 -0.000000086 0.000001103 -0.000002883 15 6 0.000000287 -0.000001087 -0.000001727 16 6 0.000000154 -0.000000801 -0.000000122 17 6 -0.000000396 0.000002046 0.000000564 18 6 0.000000306 -0.000001244 -0.000001700 19 6 0.000000052 -0.000000511 -0.000000134 20 6 -0.000000452 0.000002403 0.000000611 21 6 0.000000177 -0.000001957 0.000004128 22 6 0.000000578 -0.000002872 -0.000002072 23 6 -0.000000201 0.000001107 0.000000292 24 6 0.000000146 -0.000000447 -0.000001480 25 6 -0.000000222 0.000000248 0.000005376 26 6 0.000000292 -0.000001375 -0.000001731 27 6 -0.000000188 0.000001259 -0.000000996 28 6 0.000000158 -0.000000591 -0.000001582 29 6 -0.000000286 0.000002032 -0.000000762 30 6 -0.000000139 0.000001097 -0.000001063 31 6 -0.000000318 0.000001884 -0.000000824 32 1 0.000000330 -0.000001388 -0.000002075 33 1 0.000000231 -0.000001550 0.000001496 34 1 0.000000416 -0.000002580 0.000001021 35 1 -0.000000280 0.000002114 -0.000002500 36 1 -0.000000173 0.000001607 -0.000002868 37 1 0.000000034 0.000000729 -0.000004194 38 1 -0.000000374 0.000001563 0.000001946 39 1 -0.000000571 0.000003027 0.000000844 40 1 0.000000288 -0.000001504 -0.000000393 41 1 -0.000000681 0.000003659 0.000000918 42 1 0.000000411 -0.000003101 0.000003740 43 1 0.000000786 -0.000003922 -0.000002272 44 1 -0.000000474 0.000001243 0.000006406 45 1 0.000000535 -0.000002686 -0.000002120 46 1 -0.000000324 0.000001959 -0.000000812 47 1 0.000000305 -0.000001332 -0.000001721 48 1 -0.000000581 0.000003335 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 79 DE= -3.18D-12 DEPred=-4.62D-11 R= 6.90D-02 Trust test= 6.90D-02 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00139 0.00280 0.00330 0.00431 Eigenvalues --- 0.00553 0.00983 0.01180 0.01453 0.01513 Eigenvalues --- 0.01802 0.01884 0.01898 0.02073 0.02077 Eigenvalues --- 0.02136 0.02146 0.02157 0.02173 0.02184 Eigenvalues --- 0.02193 0.02205 0.02211 0.02220 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02295 0.02442 Eigenvalues --- 0.02517 0.02648 0.02931 0.03884 0.04795 Eigenvalues --- 0.04898 0.04974 0.05507 0.05604 0.05689 Eigenvalues --- 0.05871 0.05898 0.06399 0.06827 0.07305 Eigenvalues --- 0.07490 0.08120 0.08807 0.09318 0.12329 Eigenvalues --- 0.13305 0.14492 0.14728 0.15732 0.15927 Eigenvalues --- 0.15945 0.15995 0.16001 0.16004 0.16016 Eigenvalues --- 0.16036 0.16083 0.16122 0.16710 0.17067 Eigenvalues --- 0.17934 0.18302 0.19541 0.21507 0.22013 Eigenvalues --- 0.22461 0.22635 0.22977 0.23499 0.23985 Eigenvalues --- 0.24137 0.24483 0.24706 0.24886 0.24983 Eigenvalues --- 0.25006 0.25423 0.25901 0.26468 0.26931 Eigenvalues --- 0.27953 0.28331 0.29369 0.30475 0.31758 Eigenvalues --- 0.32112 0.32896 0.33638 0.34451 0.34481 Eigenvalues --- 0.34533 0.34650 0.34771 0.34982 0.35209 Eigenvalues --- 0.35374 0.35402 0.35435 0.35463 0.35511 Eigenvalues --- 0.35569 0.35614 0.35850 0.35935 0.36030 Eigenvalues --- 0.36284 0.41062 0.41419 0.42626 0.42744 Eigenvalues --- 0.43033 0.43753 0.45033 0.45462 0.45570 Eigenvalues --- 0.46744 0.46905 0.47323 0.47530 0.47855 Eigenvalues --- 0.48021 0.48730 0.49110 0.50195 0.50520 Eigenvalues --- 0.53103 0.54138 0.56380 0.57267 0.61503 Eigenvalues --- 0.61910 0.65808 1.26359 Eigenvalue 1 is 8.55D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50881 -0.50742 -0.47654 -0.47515 -0.06445 D104 D102 D4 D111 D88 1 -0.06444 -0.06306 0.05331 0.04994 -0.03341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.27939824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82939 0.17061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 -0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 0.00000 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A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 -0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08242 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 2.13395 -0.00000 0.00000 -0.00000 -0.00000 2.13395 A43 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 A44 2.09286 -0.00000 -0.00000 0.00000 -0.00000 2.09286 A45 2.00058 0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 -0.00000 -0.00000 -0.00000 -0.00000 2.11059 A50 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A54 1.92691 0.00000 -0.00000 0.00000 0.00000 1.92691 A55 2.14393 0.00000 0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 -0.00000 -0.00000 0.00000 0.00000 2.21232 A57 1.92221 0.00000 -0.00000 0.00000 0.00000 1.92221 A58 2.10668 0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.25430 -0.00000 -0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 -0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 -0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 0.00000 0.00000 -0.00000 0.00000 2.09959 A75 2.09102 0.00000 -0.00000 0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 0.00000 -0.00000 0.00000 2.09901 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 0.00000 -0.00000 0.00000 2.10014 A80 2.09280 0.00000 -0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 -0.00000 0.00000 -0.00000 0.00000 2.09272 A82 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A83 2.09593 -0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 A85 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 0.00000 0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D3 -0.00410 0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D4 3.13641 0.00000 -0.00000 0.00000 -0.00000 3.13641 D5 -2.80974 -0.00000 0.00000 0.00000 0.00000 -2.80974 D6 -0.72973 -0.00000 0.00000 0.00000 0.00000 -0.72973 D7 1.39174 0.00000 0.00000 0.00000 0.00000 1.39174 D8 3.10488 -0.00000 -0.00000 -0.00000 -0.00000 3.10488 D9 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D10 -0.98546 -0.00000 -0.00000 -0.00000 -0.00000 -0.98547 D11 1.10061 -0.00000 -0.00000 -0.00000 -0.00000 1.10061 D12 -3.12292 -0.00000 -0.00000 -0.00000 -0.00000 -3.12292 D13 2.11047 -0.00000 -0.00000 -0.00000 -0.00000 2.11047 D14 -2.08663 -0.00000 -0.00000 -0.00000 -0.00000 -2.08664 D15 -0.02698 -0.00000 -0.00000 -0.00000 -0.00000 -0.02698 D16 -0.00542 0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D17 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 0.00000 0.00000 -3.10515 D19 0.04385 0.00000 0.00000 0.00000 0.00000 0.04385 D20 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D21 -3.12282 0.00000 0.00000 0.00000 0.00000 -3.12282 D22 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D23 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D24 0.00508 0.00000 -0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 -0.00000 -0.00000 -0.00000 -0.00000 -0.92268 D31 1.24537 -0.00000 -0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 -0.00000 -0.00000 -0.00000 -0.00000 -2.98937 D33 -2.99323 -0.00000 -0.00000 -0.00000 -0.00000 -2.99324 D34 -0.82519 0.00000 -0.00000 -0.00000 -0.00000 -0.82519 D35 1.22325 0.00000 -0.00000 -0.00000 -0.00000 1.22325 D36 1.17386 -0.00000 -0.00000 -0.00000 -0.00000 1.17386 D37 -2.94128 0.00000 -0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89284 -0.00000 -0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 0.00000 0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 -0.00000 0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 -0.00000 0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 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0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 -0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D85 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D87 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14066 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.07850 0.00000 0.00002 0.00000 0.00002 -3.07848 D90 0.06354 0.00000 0.00002 -0.00000 0.00002 0.06356 D91 0.06509 0.00000 0.00002 -0.00000 0.00002 0.06511 D92 -3.07605 0.00000 0.00002 -0.00000 0.00002 -3.07603 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D96 -3.14010 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -3.14045 D115 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 -0.00000 0.00000 -0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D120 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D121 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.674004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702376 2.567326 2 9 0 -3.564855 -1.123673 1.733695 3 9 0 -6.998861 -1.094738 -1.439061 4 8 0 -0.862914 0.286127 -1.253077 5 7 0 -2.130322 2.033805 0.730929 6 7 0 1.549483 -1.022086 0.232257 7 7 0 -1.827226 2.736092 -0.380894 8 7 0 -3.508325 3.733241 0.739133 9 7 0 8.649968 0.932162 -1.676155 10 6 0 -1.553555 -0.210352 -0.135647 11 6 0 -0.885176 -1.562760 0.261402 12 6 0 -1.430491 0.801084 1.026826 13 6 0 -3.029083 -0.453243 -0.475033 14 6 0 -0.803295 -2.512723 -0.934634 15 6 0 0.478636 -1.383545 0.871197 16 6 0 -3.962357 -0.893979 0.463679 17 6 0 -3.506432 -0.242241 -1.770080 18 6 0 2.650075 -0.968142 1.057087 19 6 0 -5.297374 -1.116859 0.171813 20 6 0 -4.837843 -0.452400 -2.114284 21 6 0 -3.134216 2.638711 1.382301 22 6 0 2.402179 -1.305769 2.364561 23 6 0 -5.712293 -0.886663 -1.131008 24 6 0 3.945757 -0.567257 0.491174 25 6 0 -2.683468 3.743209 -0.332724 26 6 0 5.118698 -0.564393 1.260684 27 6 0 4.019804 -0.175235 -0.853204 28 6 0 6.328880 -0.179733 0.709264 29 6 0 5.225101 0.211064 -1.416335 30 6 0 6.388950 0.211478 -0.636089 31 6 0 7.635378 0.608713 -1.209568 32 1 0 -1.527615 -2.010127 1.026108 33 1 0 -0.372802 1.031093 1.179119 34 1 0 -1.846724 0.399874 1.950830 35 1 0 -0.147291 -2.099195 -1.702053 36 1 0 -1.794229 -2.673877 -1.366753 37 1 0 -0.404502 -3.479779 -0.617647 38 1 0 -1.062260 1.240207 -1.313472 39 1 0 -2.799447 0.089398 -2.522148 40 1 0 -5.985152 -1.457707 0.936417 41 1 0 -5.196023 -0.285559 -3.123831 42 1 0 -3.547718 2.257687 2.305798 43 1 0 3.084943 -1.341266 3.201457 44 1 0 -2.703797 4.507542 -1.097532 45 1 0 5.093544 -0.869129 2.301614 46 1 0 3.113773 -0.177570 -1.448555 47 1 0 7.230050 -0.181915 1.312993 48 1 0 5.271496 0.513619 -2.457106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599218 4.267181 6.292156 0.000000 5 N 5.062676 3.610138 6.180559 2.932061 0.000000 6 N 2.560014 5.331143 8.710498 3.120464 4.809169 7 N 5.919190 4.731662 6.522330 2.773613 1.349528 8 N 7.143251 4.958020 6.343324 4.780136 2.187931 9 N 9.346074 12.847391 15.781331 9.544176 11.100555 10 C 3.852401 2.893773 5.668543 1.404324 2.473834 11 C 2.830601 3.088871 6.363000 2.390089 3.834856 12 C 3.660230 2.959707 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417500 2.906463 14 C 3.915960 4.083584 6.375749 2.817538 5.020559 15 C 1.747120 4.142615 7.831582 3.016638 4.301700 16 C 5.223993 1.350447 3.589023 3.734494 3.464057 17 C 6.250342 3.613416 3.610179 2.744931 3.650906 18 C 2.535390 6.253587 9.967385 4.387613 5.654226 19 C 6.531341 2.332626 2.343174 4.864475 4.502168 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944791 3.803217 6.069119 4.199843 1.340895 22 C 1.710662 6.003053 10.143551 5.126623 5.862173 23 C 7.490734 3.588062 1.339197 4.990673 4.982616 24 C 3.975977 7.633004 11.126038 5.185942 6.613754 25 C 7.060949 5.360361 6.576650 4.014085 2.087915 26 C 4.699281 8.714393 12.425987 6.543857 7.718780 27 C 4.971957 8.069612 11.072475 4.920741 6.724090 28 C 6.073620 9.991321 13.530751 7.469251 8.744045 29 C 6.289087 9.432260 12.293530 6.090666 7.876253 30 C 6.761399 10.318757 13.475328 7.278446 8.818594 31 C 8.185794 11.709363 14.734835 8.504523 10.058097 32 H 2.767669 2.331701 6.070382 3.302922 4.099240 33 H 3.265094 3.890986 7.434963 2.590514 2.072482 34 H 3.397827 2.306582 6.345845 3.353482 2.058718 35 H 4.380768 4.943253 6.929799 2.530505 5.189750 36 H 4.785036 3.892433 5.439403 3.105140 5.164833 37 H 3.825873 4.589976 7.060362 3.846552 5.932683 38 H 5.196689 4.597406 6.380516 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323661 3.848501 40 H 6.934630 2.570033 2.608112 5.837136 5.205055 41 H 8.352131 5.192178 2.596815 4.754196 5.444001 42 H 5.850248 3.429459 6.096976 4.874506 2.130574 43 H 2.445817 6.813331 11.103076 6.170645 6.685327 44 H 7.995412 6.361435 7.067515 4.607970 3.129140 45 H 4.430203 8.680737 12.659771 7.032057 7.942186 46 H 4.902781 7.458278 10.154145 4.008400 6.094331 47 H 6.772693 10.844071 14.521328 8.502932 9.636637 48 H 7.112996 9.915878 12.417121 6.255592 8.201307 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960710 2.252745 0.000000 9 N 7.607760 10.709970 12.708413 0.000000 10 C 3.228484 2.969271 4.487571 10.382215 0.000000 11 C 2.494141 4.447486 5.929314 10.044787 1.559932 12 C 3.582671 2.425558 3.605234 10.437382 1.545798 13 C 4.667666 3.409572 4.385262 11.822110 1.533415 14 C 3.019800 5.376348 7.009333 10.088670 2.549938 15 C 1.298310 4.884275 6.488051 8.866914 2.553414 16 C 5.518183 4.295288 4.657594 12.922245 2.574658 17 C 5.493613 3.690534 4.701129 12.213357 2.546785 18 C 1.376430 5.986265 7.754354 6.861522 4.434791 19 C 6.847780 5.214657 5.200579 14.217659 3.864255 20 C 6.828523 4.715394 5.237290 13.565767 3.841892 21 C 6.054838 2.196944 1.323488 12.293635 3.594414 22 C 2.313933 6.462354 7.935218 7.769851 4.806122 23 C 7.389873 5.364771 5.449625 14.487231 4.329346 24 C 2.452761 6.708200 8.609245 5.392140 5.546415 25 C 6.398837 1.322783 1.352540 11.753875 4.116574 26 C 3.742519 7.863450 9.652316 4.830587 6.825984 27 C 2.828051 6.548791 8.630437 4.831355 5.619471 28 C 4.876447 8.729980 10.586920 3.509128 7.927648 29 C 4.212918 7.561958 9.660460 3.509588 6.911435 30 C 5.069137 8.599090 10.594815 2.591009 7.969428 31 C 6.463473 9.734131 11.736363 1.162633 9.287662 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967705 2.730569 4.162535 9.464289 2.159623 34 H 4.063211 3.300793 3.916691 11.118403 2.193561 35 H 2.789401 5.286553 7.160534 9.304922 2.828239 36 H 4.057789 5.499161 6.958739 11.053529 2.764508 37 H 3.252791 6.381007 7.968829 10.127640 3.498829 38 H 3.785293 1.921600 4.051128 9.723878 1.932036 39 H 5.266434 3.540505 4.941261 11.511518 2.708779 40 H 7.579995 6.050753 5.754958 15.057348 4.726972 41 H 7.570182 5.291774 5.824223 13.974623 4.711950 42 H 6.406086 3.226031 2.152499 12.899477 4.003567 43 H 3.357925 7.320348 8.676684 7.741388 5.825023 44 H 7.101796 2.102375 2.149452 11.917471 4.950434 45 H 4.106824 8.251698 9.880046 5.631647 7.110426 46 H 2.446496 5.834621 7.995787 5.650908 4.848583 47 H 5.843178 9.665312 11.444233 3.491753 8.902308 48 H 4.841947 7.722816 9.882670 3.492726 7.245318 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815139 4.486443 17 C 3.569547 3.636034 1.396256 3.627672 4.915250 18 C 3.672150 4.447707 5.904689 4.275330 2.218617 19 C 4.435577 4.400266 2.450294 4.834192 5.824308 20 C 4.743454 4.800817 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608451 6.110536 5.430697 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175027 6.525590 24 C 4.937787 5.573448 7.042368 5.326468 3.582132 25 C 5.633839 3.474828 4.213064 6.560033 6.142633 26 C 6.167804 6.694109 8.331351 6.609494 4.727884 27 C 5.217893 5.847514 7.064497 5.360295 4.119884 28 C 7.359073 7.827559 9.436570 7.682002 5.975010 29 C 6.580025 7.114355 8.334201 6.632692 5.504952 30 C 7.540976 8.016020 9.442835 7.696673 6.304587 31 C 8.915093 9.339616 10.742347 9.001674 7.714766 32 H 1.094368 2.812888 2.632815 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123058 35 H 2.165038 4.183898 3.538285 1.090999 2.743274 36 H 2.170679 4.235195 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718600 38 H 3.219971 2.409443 2.727480 3.780882 3.745826 39 H 3.760613 3.869852 2.130228 3.643605 4.942690 40 H 5.145525 5.084806 3.426292 5.609414 6.464543 41 H 5.628006 5.708589 3.426351 5.389704 7.026207 42 H 5.085715 2.870560 3.918054 6.386632 5.614996 43 H 4.945182 5.450488 7.189331 5.796373 3.496388 44 H 6.480945 4.457806 5.010260 7.274790 6.979161 45 H 6.355209 6.854029 8.594172 6.924406 4.858815 46 H 4.564461 5.266461 6.225627 4.589169 3.712085 47 H 8.298763 8.720845 10.417316 8.661358 6.871731 48 H 7.043170 7.558905 8.588542 6.955555 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813397 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742937 4.286716 6.824455 4.499870 4.968241 22 C 6.655091 7.289583 1.372928 8.007930 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914908 7.794487 1.469611 9.264962 9.162600 25 C 4.875789 4.315909 7.250869 5.541418 5.041668 26 C 9.121919 9.147796 2.509694 10.487394 10.513595 27 C 8.121925 7.582175 2.480740 9.420569 8.951260 28 C 10.318916 10.143195 3.778383 11.676337 11.521392 29 C 9.442719 8.750444 3.760199 10.724182 10.108915 30 C 10.468098 9.970475 4.270542 11.789290 11.343134 31 C 11.813775 11.188307 5.698898 13.120285 12.550925 32 H 2.736801 3.854841 4.305786 3.967220 4.821430 33 H 4.135536 4.487626 3.626241 5.466239 5.743156 34 H 2.891639 4.124575 4.784501 4.168017 5.118430 35 H 4.549469 3.838845 4.088691 5.567739 4.988301 36 H 3.349522 3.001193 5.341945 4.130801 3.841530 37 H 4.529234 4.629440 4.294590 5.490614 5.573101 38 H 4.015418 2.894844 4.927250 5.069322 4.214410 39 H 3.351799 1.084167 6.605044 3.866798 2.148245 40 H 2.152433 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916685 3.400383 1.084119 42 H 3.674006 4.781645 7.097739 4.359214 5.342857 43 H 7.573633 8.328881 2.219606 8.915848 9.582157 44 H 5.761751 4.863845 7.955467 6.322323 5.494449 45 H 9.240560 9.535788 2.743936 10.609835 10.876868 46 H 7.364883 6.628324 2.668007 8.617149 7.984168 47 H 11.247148 11.170542 4.654010 12.613991 12.548045 48 H 9.786540 8.837157 4.627853 11.012297 10.161174 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038994 8.845299 0.000000 24 C 7.822938 2.537245 9.798542 0.000000 25 C 2.089115 7.657110 5.589879 7.950192 0.000000 26 C 8.853545 3.024510 11.096595 1.402835 9.053628 27 C 8.005984 3.774762 9.762019 1.402326 7.781964 28 C 9.896807 4.407601 12.201484 2.424255 9.884212 29 C 9.143523 4.956293 10.996045 2.425097 8.729016 30 C 10.032749 5.215389 12.161042 2.801132 9.740325 31 C 11.261564 6.620122 13.431405 4.229507 10.820005 32 H 4.931504 4.210802 4.840129 5.685581 6.023561 33 H 3.201737 3.816637 6.125735 4.655958 3.870454 34 H 2.644476 4.597125 5.108378 6.051344 4.134326 35 H 6.393959 4.864840 5.724123 4.889798 6.514671 36 H 6.129963 5.779642 4.312881 6.390397 6.560408 37 H 6.991927 4.636523 5.929624 5.351357 7.579342 38 H 3.676412 5.657937 5.116608 5.621735 3.139299 39 H 4.675018 7.272092 3.372335 7.416811 4.261146 40 H 5.010717 8.509406 2.162125 9.980686 6.289782 41 H 5.753923 9.428465 2.144576 9.834621 5.507647 42 H 1.081207 6.935628 5.136531 8.211293 3.148889 43 H 7.604438 1.080658 9.816735 2.947155 8.462676 44 H 3.134863 8.476536 6.176538 8.514349 1.081457 45 H 8.991446 2.727281 11.337959 2.164770 9.417819 46 H 7.415022 4.039685 8.860198 2.146300 7.087002 47 H 10.741450 5.067266 13.189923 3.407412 10.788551 48 H 9.482249 5.898443 11.151814 3.408553 8.844473 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805781 6.137793 8.073119 7.516541 8.388708 33 H 5.719162 4.988041 6.826376 6.224576 7.048974 34 H 7.065636 6.527596 8.289628 7.834804 8.634464 35 H 6.234106 4.667638 7.172139 5.855043 7.014124 36 H 7.690378 6.349010 8.747314 7.589224 8.707672 37 H 6.521760 5.527204 7.615080 6.778839 7.731540 38 H 6.934487 5.295535 7.793372 6.371861 7.552328 39 H 8.799675 7.025495 9.687147 8.101295 9.380765 40 H 11.144445 10.244346 12.382254 11.575405 12.584806 41 H 11.211387 9.492070 12.146078 10.571755 11.859490 42 H 9.174049 8.553700 10.297433 9.747065 10.563098 43 H 2.916555 4.321327 4.252448 5.321090 5.296625 44 H 9.616503 8.197250 10.335585 9.023789 10.067132 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367507 3.256689 0.000000 34 H 9.997099 2.600970 1.779444 0.000000 35 H 8.255013 3.058773 4.260365 4.740989 0.000000 36 H 9.985869 2.497485 4.714734 4.522948 1.776257 37 H 9.039126 2.474508 4.855651 4.871220 1.774290 38 H 8.721151 4.031732 2.594627 3.460811 3.484218 39 H 10.529868 4.314589 4.524905 4.583843 3.535028 40 H 13.942531 4.492532 6.144225 4.648250 6.438450 41 H 13.004191 5.801151 6.596394 6.118808 5.549814 42 H 11.838013 4.892101 3.585251 2.543787 6.827019 43 H 6.630688 5.143463 4.655528 5.377450 5.921672 44 H 11.050428 6.955089 4.764700 5.186523 7.109863 45 H 4.579666 6.838752 5.895064 7.064045 6.708856 46 H 4.595678 5.569983 4.530093 6.041175 3.793606 47 H 2.674453 8.951054 7.700174 9.117737 8.197050 48 H 2.674571 8.045495 6.734093 8.373284 6.063016 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816128 0.000000 39 H 3.159286 4.701267 2.408958 0.000000 40 H 4.934318 6.135759 6.047777 4.950143 0.000000 41 H 4.512604 6.280341 4.763755 2.499239 4.299101 42 H 6.393956 7.165532 4.506870 5.345133 4.649779 43 H 6.815476 5.597769 6.651908 8.332616 9.349363 44 H 7.243796 8.325524 3.662888 4.643133 7.105522 45 H 8.009709 6.750265 7.443928 9.299825 11.178000 46 H 5.506971 4.896249 4.412210 6.015816 9.493012 47 H 9.737994 8.537545 8.813805 10.741170 13.281981 48 H 7.827737 7.179680 6.477059 8.082346 11.921168 41 42 43 44 45 41 H 0.000000 42 H 6.218189 0.000000 43 H 10.473690 7.599135 0.000000 44 H 5.769826 4.166138 9.284362 0.000000 45 H 11.646939 9.189581 2.251024 10.062868 0.000000 46 H 8.477673 8.025030 4.793499 7.477808 4.296686 47 H 13.194827 11.094936 4.700245 11.246464 2.452406 48 H 10.519133 10.173768 6.343576 9.022481 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006629854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2341 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 657. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003232 -0.000002213 2 9 0.000000448 -0.000002388 -0.000000507 3 9 -0.000000240 0.000001446 0.000000306 4 8 -0.000000257 0.000001481 0.000000629 5 7 0.000000105 -0.000001130 0.000003233 6 7 0.000000248 -0.000000201 -0.000001498 7 7 -0.000000198 0.000000389 0.000003859 8 7 0.000000070 -0.000001176 0.000005532 9 7 -0.000000415 0.000002528 -0.000000642 10 6 0.000000004 0.000000029 0.000000224 11 6 0.000000084 -0.000000374 -0.000001696 12 6 0.000000183 -0.000001414 0.000001453 13 6 -0.000000039 0.000000451 0.000000177 14 6 -0.000000078 0.000001109 -0.000002882 15 6 0.000000252 -0.000001138 -0.000001688 16 6 0.000000061 -0.000000856 -0.000000040 17 6 -0.000000415 0.000002037 0.000000538 18 6 0.000000228 -0.000001221 -0.000001724 19 6 0.000000100 -0.000000494 -0.000000139 20 6 -0.000000503 0.000002384 0.000000658 21 6 0.000000108 -0.000001839 0.000004135 22 6 0.000000623 -0.000002891 -0.000002121 23 6 -0.000000176 0.000001142 0.000000234 24 6 0.000000124 -0.000000460 -0.000001478 25 6 -0.000000361 0.000000312 0.000005545 26 6 0.000000276 -0.000001351 -0.000001768 27 6 -0.000000189 0.000001231 -0.000000977 28 6 0.000000148 -0.000000633 -0.000001445 29 6 -0.000000389 0.000002010 -0.000000809 30 6 -0.000000161 0.000001100 -0.000001051 31 6 -0.000000242 0.000001896 -0.000000851 32 1 0.000000320 -0.000001401 -0.000002074 33 1 0.000000221 -0.000001521 0.000001494 34 1 0.000000401 -0.000002586 0.000001055 35 1 -0.000000268 0.000002127 -0.000002510 36 1 -0.000000185 0.000001618 -0.000002864 37 1 0.000000032 0.000000738 -0.000004185 38 1 -0.000000368 0.000001620 0.000001900 39 1 -0.000000550 0.000003020 0.000000848 40 1 0.000000285 -0.000001504 -0.000000395 41 1 -0.000000673 0.000003661 0.000000918 42 1 0.000000406 -0.000003120 0.000003777 43 1 0.000000763 -0.000003917 -0.000002283 44 1 -0.000000459 0.000001196 0.000006414 45 1 0.000000582 -0.000002663 -0.000002123 46 1 -0.000000296 0.000001951 -0.000000802 47 1 0.000000314 -0.000001308 -0.000001727 48 1 -0.000000565 0.000003339 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 80 DE= 3.55D-11 DEPred=-1.67D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00257 0.00296 0.00328 0.00419 Eigenvalues --- 0.00556 0.00982 0.01139 0.01450 0.01519 Eigenvalues --- 0.01797 0.01860 0.01896 0.02073 0.02078 Eigenvalues --- 0.02136 0.02146 0.02160 0.02174 0.02184 Eigenvalues --- 0.02193 0.02205 0.02212 0.02220 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02294 0.02452 Eigenvalues --- 0.02518 0.02657 0.02917 0.03889 0.04862 Eigenvalues --- 0.04915 0.05024 0.05513 0.05588 0.05693 Eigenvalues --- 0.05850 0.05907 0.06422 0.06834 0.07367 Eigenvalues --- 0.07532 0.08130 0.08917 0.09245 0.12360 Eigenvalues --- 0.13154 0.13656 0.15226 0.15764 0.15940 Eigenvalues --- 0.15950 0.15993 0.15998 0.16003 0.16011 Eigenvalues --- 0.16040 0.16071 0.16132 0.16783 0.17052 Eigenvalues --- 0.17994 0.18241 0.19721 0.21498 0.21940 Eigenvalues --- 0.22441 0.22551 0.23135 0.23566 0.23971 Eigenvalues --- 0.24118 0.24449 0.24636 0.24865 0.24988 Eigenvalues --- 0.25028 0.25427 0.25918 0.26456 0.26962 Eigenvalues --- 0.28180 0.28303 0.29400 0.30662 0.31512 Eigenvalues --- 0.32190 0.32669 0.33711 0.34445 0.34468 Eigenvalues --- 0.34525 0.34606 0.34746 0.34971 0.35189 Eigenvalues --- 0.35401 0.35405 0.35442 0.35471 0.35516 Eigenvalues --- 0.35582 0.35617 0.35848 0.35915 0.36051 Eigenvalues --- 0.36321 0.41017 0.41463 0.42451 0.42682 Eigenvalues --- 0.43210 0.43577 0.45170 0.45577 0.45768 Eigenvalues --- 0.46841 0.46922 0.47400 0.47485 0.47835 Eigenvalues --- 0.48079 0.48933 0.49251 0.49998 0.50511 Eigenvalues --- 0.53023 0.54188 0.56572 0.57292 0.61388 Eigenvalues --- 0.61843 0.65994 1.26392 Eigenvalue 1 is 8.49D-05 Eigenvector: D91 D92 D89 D90 D86 1 -0.50724 -0.50433 -0.47418 -0.47126 -0.06674 D104 D102 D4 D111 D14 1 -0.06382 -0.06093 0.05577 0.04949 -0.03706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.60639210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25092 0.74908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R51 2.69924 0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 0.00000 1.56367 A2 1.86943 0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 -0.00000 0.00000 -0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 -0.00000 1.94158 A16 1.96953 -0.00000 0.00000 0.00000 0.00000 1.96953 A17 1.85536 0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 0.00000 -0.00000 0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 0.00000 1.94579 A26 1.90590 0.00000 0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 0.00000 1.89124 A36 1.98255 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.501676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702388 2.567321 2 9 0 -3.564853 -1.123670 1.733697 3 9 0 -6.998864 -1.094731 -1.439054 4 8 0 -0.862915 0.286124 -1.253081 5 7 0 -2.130317 2.033804 0.730928 6 7 0 1.549482 -1.022087 0.232255 7 7 0 -1.827224 2.736090 -0.380897 8 7 0 -3.508318 3.733242 0.739136 9 7 0 8.649966 0.932172 -1.676149 10 6 0 -1.553555 -0.210353 -0.135650 11 6 0 -0.885177 -1.562762 0.261398 12 6 0 -1.430487 0.801082 1.026823 13 6 0 -3.029084 -0.453243 -0.475033 14 6 0 -0.803296 -2.512724 -0.934638 15 6 0 0.478636 -1.383550 0.871194 16 6 0 -3.962356 -0.893976 0.463681 17 6 0 -3.506434 -0.242241 -1.770079 18 6 0 2.650074 -0.968146 1.057086 19 6 0 -5.297375 -1.116854 0.171817 20 6 0 -4.837846 -0.452398 -2.114281 21 6 0 -3.134208 2.638711 1.382303 22 6 0 2.402178 -1.305779 2.364558 23 6 0 -5.712296 -0.886658 -1.131003 24 6 0 3.945756 -0.567258 0.491175 25 6 0 -2.683465 3.743208 -0.332725 26 6 0 5.118694 -0.564379 1.260689 27 6 0 4.019806 -0.175246 -0.853207 28 6 0 6.328876 -0.179717 0.709270 29 6 0 5.225102 0.211055 -1.416336 30 6 0 6.388948 0.211483 -0.636086 31 6 0 7.635376 0.608720 -1.209564 32 1 0 -1.527616 -2.010129 1.026104 33 1 0 -0.372798 1.031090 1.179114 34 1 0 -1.846718 0.399872 1.950829 35 1 0 -0.147291 -2.099197 -1.702057 36 1 0 -1.794231 -2.673876 -1.366759 37 1 0 -0.404506 -3.479782 -0.617653 38 1 0 -1.062261 1.240205 -1.313476 39 1 0 -2.799449 0.089396 -2.522149 40 1 0 -5.985152 -1.457701 0.936422 41 1 0 -5.196028 -0.285556 -3.123828 42 1 0 -3.547707 2.257689 2.305802 43 1 0 3.084942 -1.341282 3.201454 44 1 0 -2.703795 4.507541 -1.097533 45 1 0 5.093538 -0.869106 2.301622 46 1 0 3.113777 -0.177592 -1.448561 47 1 0 7.230043 -0.181888 1.313003 48 1 0 5.271499 0.513602 -2.457110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599222 4.267181 6.292156 0.000000 5 N 5.062680 3.610136 6.180559 2.932061 0.000000 6 N 2.560014 5.331141 8.710498 3.120464 4.809165 7 N 5.919195 4.731660 6.522327 2.773613 1.349528 8 N 7.143255 4.958018 6.343323 4.780136 2.187931 9 N 9.346074 12.847387 15.781332 9.544175 11.100546 10 C 3.852403 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660234 2.959706 6.378204 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906463 14 C 3.915958 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016639 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744932 3.650906 18 C 2.535390 6.253584 9.967385 4.387614 5.654222 19 C 6.531339 2.332626 2.343174 4.864475 4.502167 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944794 3.803215 6.069120 4.199844 1.340895 22 C 1.710662 6.003050 10.143550 5.126626 5.862173 23 C 7.490733 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633001 11.126038 5.185943 6.613748 25 C 7.060954 5.360358 6.576647 4.014086 2.087915 26 C 4.699281 8.714387 12.425986 6.543855 7.718768 27 C 4.971957 8.069611 11.072478 4.920744 6.724091 28 C 6.073621 9.991315 13.530751 7.469249 8.744032 29 C 6.289087 9.432259 12.293533 6.090668 7.876252 30 C 6.761399 10.318753 13.475329 7.278446 8.818587 31 C 8.185795 11.709359 14.734836 8.504523 10.058088 32 H 2.767668 2.331701 6.070380 3.302922 4.099241 33 H 3.265100 3.890986 7.434963 2.590513 2.072482 34 H 3.397829 2.306581 6.345846 3.353482 2.058718 35 H 4.380766 4.943256 6.929803 2.530505 5.189750 36 H 4.785034 3.892437 5.439406 3.105137 5.164833 37 H 3.825870 4.589978 7.060363 3.846551 5.932683 38 H 5.196694 4.597405 6.380514 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323661 3.848502 40 H 6.934627 2.570033 2.608112 5.837136 5.205054 41 H 8.352131 5.192178 2.596815 4.754196 5.444002 42 H 5.850249 3.429459 6.096979 4.874507 2.130574 43 H 2.445817 6.813328 11.103074 6.170648 6.685330 44 H 7.995418 6.361432 7.067510 4.607970 3.129140 45 H 4.430204 8.680730 12.659769 7.032055 7.942169 46 H 4.902781 7.458279 10.154150 4.008407 6.094339 47 H 6.772694 10.844064 14.521326 8.502929 9.636620 48 H 7.112996 9.915878 12.417125 6.255595 8.201310 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960706 2.252745 0.000000 9 N 7.607760 10.709963 12.708401 0.000000 10 C 3.228483 2.969271 4.487571 10.382213 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582666 2.425558 3.605234 10.437374 1.545798 13 C 4.667666 3.409570 4.385262 11.822109 1.533415 14 C 3.019802 5.376347 7.009334 10.088673 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657593 12.922243 2.574658 17 C 5.493613 3.690532 4.701131 12.213358 2.546785 18 C 1.376430 5.986265 7.754350 6.861522 4.434791 19 C 6.847779 5.214654 5.200577 14.217658 3.864255 20 C 6.828524 4.715392 5.237291 13.565768 3.841893 21 C 6.054834 2.196944 1.323488 12.293623 3.594414 22 C 2.313933 6.462358 7.935219 7.769852 4.806123 23 C 7.389873 5.364768 5.449625 14.487232 4.329346 24 C 2.452761 6.708198 8.609239 5.392140 5.546414 25 C 6.398834 1.322783 1.352540 11.753867 4.116574 26 C 3.742519 7.863440 9.652301 4.830587 6.825980 27 C 2.828050 6.548795 8.630439 4.831355 5.619472 28 C 4.876447 8.729969 10.586904 3.509128 7.927644 29 C 4.212918 7.561960 9.660460 3.509588 6.911435 30 C 5.069137 8.599085 10.594806 2.591009 7.969425 31 C 6.463473 9.734125 11.736353 1.162633 9.287660 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967699 2.730570 4.162535 9.464279 2.159623 34 H 4.063205 3.300793 3.916691 11.118394 2.193561 35 H 2.789403 5.286553 7.160535 9.304924 2.828239 36 H 4.057791 5.499158 6.958739 11.053531 2.764507 37 H 3.252795 6.381006 7.968829 10.127646 3.498829 38 H 3.785294 1.921600 4.051129 9.723876 1.932036 39 H 5.266435 3.540504 4.941263 11.511520 2.708779 40 H 7.579994 6.050750 5.754956 15.057347 4.726972 41 H 7.570183 5.291772 5.824225 13.974626 4.711950 42 H 6.406080 3.226031 2.152499 12.899464 4.003569 43 H 3.357925 7.320354 8.676686 7.741389 5.825025 44 H 7.101795 2.102375 2.149452 11.917464 4.950434 45 H 4.106825 8.251684 9.880025 5.631647 7.110421 46 H 2.446494 5.834633 7.995798 5.650908 4.848587 47 H 5.843178 9.665298 11.444211 3.491753 8.902303 48 H 4.841946 7.722823 9.882675 3.492726 7.245320 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815142 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447703 5.904689 4.275331 2.218617 19 C 4.435578 4.400266 2.450294 4.834195 5.824307 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608452 6.110537 5.430696 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937787 5.573442 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167805 6.694098 8.331348 6.609500 4.727884 27 C 5.217892 5.847513 7.064498 5.360294 4.119883 28 C 7.359074 7.827549 9.436567 7.682007 5.975010 29 C 6.580025 7.114353 8.334202 6.632691 5.504952 30 C 7.540976 8.016013 9.442835 7.696676 6.304587 31 C 8.915093 9.339609 10.742346 9.001677 7.714766 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123056 35 H 2.165038 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727479 3.780881 3.745828 39 H 3.760612 3.869853 2.130228 3.643604 4.942690 40 H 5.145526 5.084805 3.426292 5.609417 6.464542 41 H 5.628005 5.708589 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918056 6.386633 5.614994 43 H 4.945182 5.450490 7.189331 5.796372 3.496388 44 H 6.480945 4.457806 5.010258 7.274789 6.979162 45 H 6.355210 6.854016 8.594168 6.924414 4.858816 46 H 4.564460 5.266466 6.225631 4.589164 3.712084 47 H 8.298764 8.720832 10.417312 8.661365 6.871731 48 H 7.043169 7.558905 8.588544 6.955553 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742937 4.286718 6.824450 4.499871 4.968243 22 C 6.655089 7.289584 1.372928 8.007928 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794488 1.469611 9.264961 9.162601 25 C 4.875787 4.315909 7.250867 5.541415 5.041667 26 C 9.121915 9.147796 2.509694 10.487391 10.513594 27 C 8.121926 7.582178 2.480740 9.420570 8.951263 28 C 10.318912 10.143195 3.778383 11.676334 11.521392 29 C 9.442719 8.750447 3.760199 10.724182 10.108918 30 C 10.468096 9.970476 4.270543 11.789289 11.343135 31 C 11.813773 11.188308 5.698898 13.120284 12.550926 32 H 2.736801 3.854840 4.305786 3.967219 4.821428 33 H 4.135536 4.487626 3.626237 5.466239 5.743156 34 H 2.891639 4.124575 4.784495 4.168018 5.118431 35 H 4.549472 3.838847 4.088692 5.567743 4.988304 36 H 3.349526 3.001192 5.341946 4.130805 3.841530 37 H 4.529235 4.629440 4.294592 5.490615 5.573101 38 H 4.015417 2.894843 4.927252 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674008 4.781648 7.097732 4.359216 5.342861 43 H 7.573632 8.328881 2.219606 8.915845 9.582157 44 H 5.761748 4.863843 7.955467 6.322319 5.494446 45 H 9.240555 9.535786 2.743937 10.609831 10.876867 46 H 7.364886 6.628329 2.668007 8.617152 7.984173 47 H 11.247143 11.170541 4.654010 12.613987 12.548044 48 H 9.786541 8.837161 4.627852 11.012300 10.161179 21 22 23 24 25 21 C 0.000000 22 C 6.868435 0.000000 23 C 5.038995 8.845298 0.000000 24 C 7.822930 2.537245 9.798543 0.000000 25 C 2.089115 7.657112 5.589876 7.950188 0.000000 26 C 8.853529 3.024510 11.096594 1.402835 9.053616 27 C 8.005984 3.774763 9.762022 1.402326 7.781968 28 C 9.896791 4.407602 12.201483 2.424255 9.884199 29 C 9.143520 4.956293 10.996047 2.425097 8.729018 30 C 10.032739 5.215389 12.161043 2.801132 9.740318 31 C 11.261553 6.620122 13.431406 4.229507 10.819997 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816638 6.125735 4.655951 3.870455 34 H 2.644476 4.597123 5.108379 6.051337 4.134326 35 H 6.393960 4.864839 5.724126 4.889800 6.514671 36 H 6.129965 5.779642 4.312883 6.390399 6.560406 37 H 6.991928 4.636523 5.929625 5.351362 7.579341 38 H 3.676413 5.657942 5.116607 5.621736 3.139299 39 H 4.675020 7.272094 3.372335 7.416813 4.261146 40 H 5.010717 8.509404 2.162125 9.980684 6.289779 41 H 5.753925 9.428466 2.144576 9.834623 5.507646 42 H 1.081207 6.935625 5.136535 8.211284 3.148889 43 H 7.604439 1.080658 9.816733 2.947155 8.462681 44 H 3.134863 8.476540 6.176534 8.514347 1.081457 45 H 8.991425 2.727281 11.337956 2.164771 9.417802 46 H 7.415030 4.039685 8.860202 2.146300 7.087015 47 H 10.741429 5.067266 13.189920 3.407412 10.788533 48 H 9.482252 5.898443 11.151818 3.408553 8.844480 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805782 6.137792 8.073120 7.516540 8.388709 33 H 5.719149 4.988039 6.826364 6.224572 7.048966 34 H 7.065624 6.527593 8.289616 7.834800 8.634455 35 H 6.234111 4.667637 7.172144 5.855042 7.014126 36 H 7.690383 6.349008 8.747319 7.589224 8.707675 37 H 6.521770 5.527203 7.615089 6.778839 7.731546 38 H 6.934483 5.295540 7.793368 6.371865 7.552327 39 H 8.799675 7.025500 9.687147 8.101299 9.380767 40 H 11.144441 10.244346 12.382250 11.575405 12.584805 41 H 11.211388 9.492074 12.146079 10.571759 11.859493 42 H 9.174031 8.553699 10.297415 9.747061 10.563086 43 H 2.916555 4.321328 4.252449 5.321091 5.296626 44 H 9.616492 8.197255 10.335573 9.023793 10.067126 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367498 3.256691 0.000000 34 H 9.997090 2.600971 1.779444 0.000000 35 H 8.255015 3.058773 4.260363 4.740988 0.000000 36 H 9.985871 2.497486 4.714733 4.522949 1.776257 37 H 9.039132 2.474508 4.855650 4.871220 1.774290 38 H 8.721150 4.031732 2.594627 3.460811 3.484217 39 H 10.529870 4.314588 4.524906 4.583843 3.535030 40 H 13.942529 4.492532 6.144225 4.648250 6.438454 41 H 13.004194 5.801149 6.596394 6.118809 5.549817 42 H 11.838000 4.892103 3.585251 2.543787 6.827021 43 H 6.630689 5.143462 4.655531 5.377449 5.921671 44 H 11.050421 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838754 5.895048 7.064029 6.708864 46 H 4.595678 5.569981 4.530098 6.041178 3.793599 47 H 2.674453 8.951055 7.700158 9.117723 8.197056 48 H 2.674571 8.045494 6.734093 8.373283 6.063012 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816128 0.000000 39 H 3.159282 4.701265 2.408958 0.000000 40 H 4.934323 6.135761 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393959 7.165533 4.506871 5.345137 4.649780 43 H 6.815475 5.597768 6.651913 8.332618 9.349359 44 H 7.243793 8.325523 3.662888 4.643133 7.105517 45 H 8.009717 6.750280 7.443922 9.299824 11.177995 46 H 5.506965 4.896242 4.412220 6.015823 9.493015 47 H 9.738000 8.537557 8.813798 10.741169 13.281976 48 H 7.827734 7.179677 6.477065 8.082351 11.921170 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473691 7.599133 0.000000 44 H 5.769824 4.166138 9.284368 0.000000 45 H 11.646939 9.189558 2.251023 10.062851 0.000000 46 H 8.477679 8.025036 4.793500 7.477823 4.296686 47 H 13.194827 11.094913 4.700245 11.246447 2.452405 48 H 10.519139 10.173769 6.343577 9.022490 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007498416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2526 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2722 1895. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003223 -0.000002197 2 9 0.000000444 -0.000002391 -0.000000511 3 9 -0.000000258 0.000001443 0.000000292 4 8 -0.000000301 0.000001510 0.000000658 5 7 0.000000090 -0.000001086 0.000003145 6 7 0.000000140 -0.000000248 -0.000001522 7 7 -0.000000216 0.000000374 0.000003982 8 7 -0.000000019 -0.000001121 0.000005577 9 7 -0.000000394 0.000002527 -0.000000653 10 6 -0.000000011 0.000000075 0.000000193 11 6 0.000000128 -0.000000404 -0.000001668 12 6 0.000000182 -0.000001384 0.000001446 13 6 -0.000000069 0.000000424 0.000000233 14 6 -0.000000085 0.000001121 -0.000002875 15 6 0.000000241 -0.000001110 -0.000001742 16 6 0.000000134 -0.000000817 -0.000000120 17 6 -0.000000402 0.000002037 0.000000563 18 6 0.000000285 -0.000001228 -0.000001694 19 6 0.000000094 -0.000000505 -0.000000127 20 6 -0.000000453 0.000002402 0.000000631 21 6 0.000000169 -0.000001909 0.000004140 22 6 0.000000603 -0.000002885 -0.000002094 23 6 -0.000000203 0.000001121 0.000000265 24 6 0.000000123 -0.000000448 -0.000001487 25 6 -0.000000271 0.000000255 0.000005463 26 6 0.000000312 -0.000001367 -0.000001745 27 6 -0.000000179 0.000001255 -0.000000996 28 6 0.000000180 -0.000000606 -0.000001546 29 6 -0.000000321 0.000002026 -0.000000782 30 6 -0.000000133 0.000001099 -0.000001048 31 6 -0.000000360 0.000001865 -0.000000796 32 1 0.000000320 -0.000001398 -0.000002082 33 1 0.000000212 -0.000001530 0.000001497 34 1 0.000000410 -0.000002585 0.000001042 35 1 -0.000000272 0.000002120 -0.000002511 36 1 -0.000000175 0.000001612 -0.000002864 37 1 0.000000037 0.000000734 -0.000004189 38 1 -0.000000349 0.000001587 0.000001907 39 1 -0.000000564 0.000003024 0.000000852 40 1 0.000000284 -0.000001507 -0.000000392 41 1 -0.000000680 0.000003662 0.000000916 42 1 0.000000393 -0.000003126 0.000003768 43 1 0.000000778 -0.000003911 -0.000002272 44 1 -0.000000467 0.000001218 0.000006415 45 1 0.000000555 -0.000002687 -0.000002124 46 1 -0.000000311 0.000001973 -0.000000804 47 1 0.000000299 -0.000001336 -0.000001734 48 1 -0.000000578 0.000003349 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006415 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000014 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 81 DE= 8.64D-12 DEPred=-3.50D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00006 0.00219 0.00286 0.00331 0.00461 Eigenvalues --- 0.00557 0.00987 0.01243 0.01446 0.01515 Eigenvalues --- 0.01804 0.01886 0.01909 0.02073 0.02082 Eigenvalues --- 0.02136 0.02145 0.02157 0.02172 0.02184 Eigenvalues --- 0.02194 0.02206 0.02212 0.02221 0.02239 Eigenvalues --- 0.02255 0.02269 0.02277 0.02296 0.02455 Eigenvalues --- 0.02518 0.02665 0.02925 0.03909 0.04814 Eigenvalues --- 0.04844 0.04941 0.05508 0.05602 0.05691 Eigenvalues --- 0.05881 0.05898 0.06398 0.06832 0.07377 Eigenvalues --- 0.07469 0.08136 0.08780 0.09312 0.12274 Eigenvalues --- 0.13323 0.14290 0.14959 0.15724 0.15944 Eigenvalues --- 0.15952 0.15994 0.16002 0.16006 0.16025 Eigenvalues --- 0.16042 0.16079 0.16127 0.16813 0.17086 Eigenvalues --- 0.17950 0.18210 0.19975 0.21615 0.21985 Eigenvalues --- 0.22469 0.22547 0.23053 0.23430 0.24028 Eigenvalues --- 0.24140 0.24501 0.24778 0.24877 0.24988 Eigenvalues --- 0.25007 0.25439 0.25907 0.26480 0.27043 Eigenvalues --- 0.28215 0.28573 0.29371 0.30497 0.31707 Eigenvalues --- 0.32093 0.32923 0.33698 0.34442 0.34466 Eigenvalues --- 0.34534 0.34578 0.34797 0.34968 0.35181 Eigenvalues --- 0.35395 0.35410 0.35436 0.35471 0.35513 Eigenvalues --- 0.35579 0.35613 0.35824 0.35942 0.36034 Eigenvalues --- 0.36341 0.41051 0.41452 0.42638 0.42787 Eigenvalues --- 0.43142 0.43716 0.44926 0.45562 0.45710 Eigenvalues --- 0.46711 0.46925 0.47380 0.47555 0.47839 Eigenvalues --- 0.47980 0.48660 0.49154 0.50002 0.50464 Eigenvalues --- 0.53159 0.54129 0.56439 0.57400 0.61443 Eigenvalues --- 0.62054 0.65873 1.26721 Eigenvalue 1 is 6.42D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50660 -0.50652 -0.47451 -0.47443 -0.06535 D104 D86 D4 D111 D14 1 -0.06527 -0.06302 0.05159 0.05035 0.04053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.48998537D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51963 0.48037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 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0.00000 -3.14045 D115 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D121 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.428570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702384 2.567322 2 9 0 -3.564854 -1.123671 1.733697 3 9 0 -6.998864 -1.094733 -1.439056 4 8 0 -0.862915 0.286125 -1.253080 5 7 0 -2.130319 2.033804 0.730928 6 7 0 1.549482 -1.022087 0.232256 7 7 0 -1.827225 2.736090 -0.380897 8 7 0 -3.508320 3.733242 0.739133 9 7 0 8.649967 0.932169 -1.676151 10 6 0 -1.553555 -0.210353 -0.135649 11 6 0 -0.885177 -1.562762 0.261399 12 6 0 -1.430488 0.801083 1.026824 13 6 0 -3.029083 -0.453243 -0.475033 14 6 0 -0.803296 -2.512724 -0.934637 15 6 0 0.478636 -1.383548 0.871195 16 6 0 -3.962356 -0.893977 0.463681 17 6 0 -3.506433 -0.242241 -1.770079 18 6 0 2.650075 -0.968145 1.057087 19 6 0 -5.297374 -1.116855 0.171817 20 6 0 -4.837845 -0.452399 -2.114282 21 6 0 -3.134211 2.638711 1.382302 22 6 0 2.402178 -1.305775 2.364559 23 6 0 -5.712295 -0.886660 -1.131004 24 6 0 3.945756 -0.567257 0.491175 25 6 0 -2.683467 3.743207 -0.332726 26 6 0 5.118696 -0.564386 1.260687 27 6 0 4.019805 -0.175240 -0.853205 28 6 0 6.328878 -0.179725 0.709267 29 6 0 5.225101 0.211060 -1.416334 30 6 0 6.388949 0.211481 -0.636086 31 6 0 7.635377 0.608718 -1.209565 32 1 0 -1.527616 -2.010129 1.026105 33 1 0 -0.372799 1.031091 1.179115 34 1 0 -1.846720 0.399873 1.950829 35 1 0 -0.147291 -2.099197 -1.702055 36 1 0 -1.794230 -2.673876 -1.366757 37 1 0 -0.404505 -3.479781 -0.617651 38 1 0 -1.062260 1.240205 -1.313475 39 1 0 -2.799449 0.089396 -2.522149 40 1 0 -5.985151 -1.457703 0.936421 41 1 0 -5.196027 -0.285558 -3.123829 42 1 0 -3.547711 2.257689 2.305800 43 1 0 3.084942 -1.341276 3.201455 44 1 0 -2.703796 4.507540 -1.097534 45 1 0 5.093540 -0.869118 2.301618 46 1 0 3.113775 -0.177581 -1.448558 47 1 0 7.230046 -0.181900 1.312999 48 1 0 5.271498 0.513612 -2.457107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599221 4.267181 6.292156 0.000000 5 N 5.062679 3.610137 6.180559 2.932061 0.000000 6 N 2.560014 5.331142 8.710498 3.120465 4.809166 7 N 5.919193 4.731661 6.522328 2.773613 1.349528 8 N 7.143254 4.958019 6.343323 4.780136 2.187931 9 N 9.346074 12.847388 15.781332 9.544175 11.100549 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660232 2.959707 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417501 2.906463 14 C 3.915959 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016639 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744932 3.650906 18 C 2.535390 6.253585 9.967385 4.387614 5.654223 19 C 6.531339 2.332626 2.343174 4.864475 4.502167 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944793 3.803216 6.069119 4.199843 1.340895 22 C 1.710662 6.003051 10.143550 5.126626 5.862173 23 C 7.490733 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633002 11.126038 5.185943 6.613750 25 C 7.060952 5.360359 6.576647 4.014085 2.087915 26 C 4.699281 8.714389 12.425986 6.543857 7.718773 27 C 4.971957 8.069611 11.072477 4.920743 6.724089 28 C 6.073621 9.991317 13.530751 7.469251 8.744037 29 C 6.289087 9.432259 12.293532 6.090667 7.876251 30 C 6.761399 10.318754 13.475329 7.278446 8.818589 31 C 8.185795 11.709360 14.734836 8.504523 10.058091 32 H 2.767668 2.331701 6.070380 3.302922 4.099241 33 H 3.265098 3.890986 7.434963 2.590514 2.072482 34 H 3.397828 2.306581 6.345846 3.353482 2.058718 35 H 4.380767 4.943255 6.929802 2.530505 5.189750 36 H 4.785035 3.892436 5.439405 3.105137 5.164832 37 H 3.825871 4.589977 7.060363 3.846551 5.932683 38 H 5.196693 4.597406 6.380515 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323661 3.848502 40 H 6.934628 2.570033 2.608112 5.837136 5.205054 41 H 8.352131 5.192178 2.596815 4.754196 5.444002 42 H 5.850249 3.429459 6.096977 4.874507 2.130574 43 H 2.445817 6.813329 11.103074 6.170647 6.685329 44 H 7.995416 6.361433 7.067511 4.607970 3.129140 45 H 4.430203 8.680733 12.659770 7.032057 7.942176 46 H 4.902781 7.458278 10.154148 4.008404 6.094334 47 H 6.772694 10.844067 14.521327 8.502931 9.636627 48 H 7.112996 9.915878 12.417124 6.255593 8.201307 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709965 12.708405 0.000000 10 C 3.228484 2.969271 4.487571 10.382214 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582668 2.425558 3.605234 10.437376 1.545798 13 C 4.667666 3.409571 4.385262 11.822109 1.533415 14 C 3.019802 5.376347 7.009333 10.088672 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657593 12.922244 2.574658 17 C 5.493613 3.690532 4.701130 12.213359 2.546785 18 C 1.376430 5.986265 7.754351 6.861522 4.434791 19 C 6.847779 5.214654 5.200577 14.217659 3.864255 20 C 6.828524 4.715392 5.237290 13.565768 3.841893 21 C 6.054835 2.196944 1.323488 12.293627 3.594414 22 C 2.313933 6.462357 7.935219 7.769852 4.806123 23 C 7.389873 5.364769 5.449624 14.487232 4.329346 24 C 2.452761 6.708198 8.609241 5.392140 5.546415 25 C 6.398835 1.322783 1.352540 11.753869 4.116574 26 C 3.742519 7.863444 9.652307 4.830587 6.825982 27 C 2.828050 6.548792 8.630437 4.831356 5.619472 28 C 4.876447 8.729974 10.586910 3.509128 7.927646 29 C 4.212918 7.561958 9.660458 3.509588 6.911435 30 C 5.069137 8.599086 10.594808 2.591009 7.969426 31 C 6.463473 9.734127 11.736356 1.162633 9.287661 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967701 2.730570 4.162535 9.464282 2.159623 34 H 4.063207 3.300793 3.916691 11.118397 2.193561 35 H 2.789402 5.286552 7.160535 9.304923 2.828239 36 H 4.057790 5.499158 6.958738 11.053530 2.764507 37 H 3.252794 6.381006 7.968829 10.127645 3.498829 38 H 3.785294 1.921600 4.051128 9.723877 1.932036 39 H 5.266435 3.540504 4.941262 11.511520 2.708779 40 H 7.579995 6.050750 5.754956 15.057347 4.726972 41 H 7.570183 5.291772 5.824223 13.974626 4.711950 42 H 6.406082 3.226031 2.152499 12.899468 4.003568 43 H 3.357925 7.320351 8.676685 7.741388 5.825024 44 H 7.101795 2.102375 2.149452 11.917467 4.950434 45 H 4.106824 8.251691 9.880034 5.631647 7.110423 46 H 2.446495 5.834626 7.995791 5.650908 4.848585 47 H 5.843178 9.665305 11.444220 3.491753 8.902306 48 H 4.841946 7.722818 9.882670 3.492726 7.245318 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447704 5.904689 4.275331 2.218617 19 C 4.435577 4.400266 2.450294 4.834194 5.824307 20 C 4.743454 4.800817 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608452 6.110536 5.430697 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175028 6.525590 24 C 4.937787 5.573444 7.042368 5.326469 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167805 6.694102 8.331350 6.609497 4.727884 27 C 5.217892 5.847512 7.064497 5.360295 4.119883 28 C 7.359073 7.827553 9.436568 7.682005 5.975010 29 C 6.580025 7.114353 8.334201 6.632692 5.504952 30 C 7.540976 8.016015 9.442835 7.696675 6.304587 31 C 8.915093 9.339611 10.742346 9.001676 7.714766 32 H 1.094368 2.812889 2.632815 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123056 35 H 2.165038 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780881 3.745828 39 H 3.760612 3.869852 2.130228 3.643604 4.942690 40 H 5.145526 5.084806 3.426292 5.609417 6.464542 41 H 5.628006 5.708589 3.426351 5.389705 7.026208 42 H 5.085715 2.870560 3.918055 6.386633 5.614995 43 H 4.945182 5.450489 7.189331 5.796373 3.496388 44 H 6.480944 4.457806 5.010258 7.274788 6.979161 45 H 6.355210 6.854022 8.594170 6.924411 4.858816 46 H 4.564460 5.266462 6.225629 4.589167 3.712084 47 H 8.298764 8.720837 10.417314 8.661362 6.871731 48 H 7.043170 7.558903 8.588543 6.955555 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742936 4.286717 6.824451 4.499870 4.968242 22 C 6.655090 7.289584 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794488 1.469611 9.264962 9.162601 25 C 4.875787 4.315908 7.250868 5.541416 5.041667 26 C 9.121917 9.147796 2.509694 10.487392 10.513595 27 C 8.121925 7.582177 2.480740 9.420570 8.951262 28 C 10.318913 10.143195 3.778383 11.676336 11.521393 29 C 9.442719 8.750446 3.760199 10.724182 10.108917 30 C 10.468097 9.970476 4.270543 11.789289 11.343135 31 C 11.813774 11.188308 5.698898 13.120285 12.550926 32 H 2.736801 3.854840 4.305786 3.967219 4.821429 33 H 4.135536 4.487626 3.626238 5.466239 5.743156 34 H 2.891639 4.124575 4.784497 4.168018 5.118430 35 H 4.549472 3.838847 4.088691 5.567742 4.988304 36 H 3.349525 3.001192 5.341945 4.130804 3.841530 37 H 4.529235 4.629440 4.294592 5.490614 5.573101 38 H 4.015417 2.894843 4.927251 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674007 4.781647 7.097735 4.359215 5.342859 43 H 7.573632 8.328881 2.219606 8.915846 9.582157 44 H 5.761749 4.863843 7.955467 6.322320 5.494446 45 H 9.240557 9.535787 2.743937 10.609832 10.876868 46 H 7.364884 6.628327 2.668007 8.617151 7.984171 47 H 11.247145 11.170542 4.654010 12.613989 12.548045 48 H 9.786540 8.837160 4.627852 11.012299 10.161177 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038994 8.845298 0.000000 24 C 7.822933 2.537245 9.798543 0.000000 25 C 2.089115 7.657111 5.589876 7.950190 0.000000 26 C 8.853536 3.024510 11.096595 1.402835 9.053622 27 C 8.005982 3.774762 9.762021 1.402326 7.781965 28 C 9.896798 4.407602 12.201483 2.424255 9.884205 29 C 9.143520 4.956293 10.996046 2.425097 8.729016 30 C 10.032742 5.215389 12.161043 2.801132 9.740320 31 C 11.261557 6.620122 13.431406 4.229507 10.820000 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816638 6.125735 4.655953 3.870455 34 H 2.644476 4.597123 5.108379 6.051339 4.134326 35 H 6.393959 4.864839 5.724125 4.889799 6.514671 36 H 6.129964 5.779642 4.312882 6.390399 6.560406 37 H 6.991928 4.636523 5.929624 5.351361 7.579341 38 H 3.676413 5.657940 5.116607 5.621736 3.139299 39 H 4.675019 7.272093 3.372335 7.416812 4.261146 40 H 5.010717 8.509404 2.162125 9.980685 6.289779 41 H 5.753924 9.428465 2.144576 9.834623 5.507646 42 H 1.081207 6.935626 5.136533 8.211287 3.148889 43 H 7.604438 1.080658 9.816733 2.947155 8.462679 44 H 3.134863 8.476538 6.176534 8.514348 1.081457 45 H 8.991435 2.727281 11.337957 2.164771 9.417810 46 H 7.415025 4.039685 8.860200 2.146300 7.087007 47 H 10.741437 5.067266 13.189922 3.407412 10.788541 48 H 9.482249 5.898443 11.151816 3.408553 8.844475 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805782 6.137793 8.073120 7.516541 8.388709 33 H 5.719154 4.988038 6.826368 6.224572 7.048968 34 H 7.065629 6.527593 8.289620 7.834800 8.634458 35 H 6.234108 4.667638 7.172142 5.855043 7.014126 36 H 7.690381 6.349009 8.747317 7.589224 8.707674 37 H 6.521766 5.527205 7.615086 6.778840 7.731544 38 H 6.934485 5.295538 7.793370 6.371863 7.552327 39 H 8.799676 7.025498 9.687147 8.101298 9.380767 40 H 11.144442 10.244346 12.382251 11.575405 12.584805 41 H 11.211388 9.492073 12.146080 10.571758 11.859493 42 H 9.174038 8.553698 10.297422 9.747061 10.563090 43 H 2.916555 4.321328 4.252449 5.321091 5.296625 44 H 9.616498 8.197252 10.335578 9.023790 10.067128 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367501 3.256690 0.000000 34 H 9.997092 2.600971 1.779444 0.000000 35 H 8.255015 3.058773 4.260364 4.740988 0.000000 36 H 9.985871 2.497485 4.714734 4.522949 1.776257 37 H 9.039131 2.474508 4.855650 4.871220 1.774290 38 H 8.721150 4.031732 2.594627 3.460812 3.484217 39 H 10.529870 4.314588 4.524906 4.583843 3.535029 40 H 13.942530 4.492532 6.144225 4.648250 6.438454 41 H 13.004193 5.801149 6.596394 6.118809 5.549816 42 H 11.838004 4.892102 3.585251 2.543787 6.827020 43 H 6.630688 5.143462 4.655530 5.377449 5.921671 44 H 11.050423 6.955088 4.764701 5.186523 7.109862 45 H 4.579666 6.838753 5.895055 7.064036 6.708860 46 H 4.595678 5.569982 4.530094 6.041175 3.793603 47 H 2.674453 8.951054 7.700164 9.117728 8.197053 48 H 2.674571 8.045494 6.734091 8.373282 6.063014 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816128 0.000000 39 H 3.159283 4.701265 2.408958 0.000000 40 H 4.934322 6.135760 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393958 7.165533 4.506871 5.345136 4.649780 43 H 6.815475 5.597769 6.651912 8.332618 9.349360 44 H 7.243793 8.325523 3.662888 4.643132 7.105518 45 H 8.009713 6.750274 7.443925 9.299825 11.177997 46 H 5.506968 4.896247 4.412215 6.015820 9.493014 47 H 9.737998 8.537552 8.813802 10.741170 13.281978 48 H 7.827736 7.179679 6.477061 8.082349 11.921169 41 42 43 44 45 41 H 0.000000 42 H 6.218192 0.000000 43 H 10.473691 7.599134 0.000000 44 H 5.769824 4.166138 9.284366 0.000000 45 H 11.646940 9.189568 2.251023 10.062859 0.000000 46 H 8.477677 8.025032 4.793499 7.477815 4.296686 47 H 13.194828 11.094922 4.700245 11.246455 2.452406 48 H 10.519138 10.173766 6.343576 9.022484 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007470231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1390 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2308 1071. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003234 -0.000002213 2 9 0.000000444 -0.000002392 -0.000000517 3 9 -0.000000269 0.000001445 0.000000292 4 8 -0.000000289 0.000001512 0.000000676 5 7 0.000000076 -0.000001045 0.000003136 6 7 0.000000086 -0.000000236 -0.000001533 7 7 -0.000000243 0.000000364 0.000003996 8 7 -0.000000024 -0.000001112 0.000005601 9 7 -0.000000363 0.000002541 -0.000000667 10 6 -0.000000012 0.000000069 0.000000194 11 6 0.000000139 -0.000000397 -0.000001667 12 6 0.000000192 -0.000001382 0.000001440 13 6 -0.000000081 0.000000422 0.000000222 14 6 -0.000000082 0.000001111 -0.000002880 15 6 0.000000247 -0.000001099 -0.000001738 16 6 0.000000148 -0.000000806 -0.000000124 17 6 -0.000000393 0.000002036 0.000000579 18 6 0.000000285 -0.000001232 -0.000001685 19 6 0.000000088 -0.000000504 -0.000000125 20 6 -0.000000451 0.000002402 0.000000625 21 6 0.000000184 -0.000001946 0.000004150 22 6 0.000000583 -0.000002899 -0.000002064 23 6 -0.000000204 0.000001117 0.000000269 24 6 0.000000128 -0.000000451 -0.000001489 25 6 -0.000000252 0.000000248 0.000005435 26 6 0.000000358 -0.000001350 -0.000001736 27 6 -0.000000150 0.000001264 -0.000001049 28 6 0.000000183 -0.000000556 -0.000001666 29 6 -0.000000199 0.000002021 -0.000000717 30 6 -0.000000056 0.000001127 -0.000001091 31 6 -0.000000583 0.000001791 -0.000000694 32 1 0.000000334 -0.000001397 -0.000002082 33 1 0.000000210 -0.000001537 0.000001499 34 1 0.000000417 -0.000002582 0.000001022 35 1 -0.000000276 0.000002116 -0.000002505 36 1 -0.000000171 0.000001611 -0.000002864 37 1 0.000000036 0.000000732 -0.000004194 38 1 -0.000000360 0.000001580 0.000001922 39 1 -0.000000566 0.000003019 0.000000853 40 1 0.000000283 -0.000001505 -0.000000390 41 1 -0.000000681 0.000003661 0.000000912 42 1 0.000000401 -0.000003114 0.000003762 43 1 0.000000786 -0.000003917 -0.000002265 44 1 -0.000000470 0.000001232 0.000006406 45 1 0.000000551 -0.000002677 -0.000002107 46 1 -0.000000326 0.000001948 -0.000000811 47 1 0.000000270 -0.000001323 -0.000001726 48 1 -0.000000592 0.000003323 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000023 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 82 DE= -3.91D-11 DEPred=-1.43D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00010 0.00255 0.00284 0.00326 0.00430 Eigenvalues --- 0.00556 0.00980 0.01146 0.01458 0.01519 Eigenvalues --- 0.01797 0.01857 0.01897 0.02073 0.02080 Eigenvalues --- 0.02136 0.02146 0.02162 0.02174 0.02185 Eigenvalues --- 0.02194 0.02204 0.02213 0.02220 0.02239 Eigenvalues --- 0.02252 0.02269 0.02278 0.02295 0.02452 Eigenvalues --- 0.02518 0.02667 0.02926 0.03910 0.04856 Eigenvalues --- 0.04910 0.05014 0.05514 0.05598 0.05691 Eigenvalues --- 0.05895 0.05918 0.06437 0.06839 0.07394 Eigenvalues --- 0.07525 0.08143 0.08844 0.09286 0.12363 Eigenvalues --- 0.13242 0.14237 0.15121 0.15779 0.15940 Eigenvalues --- 0.15956 0.15989 0.16001 0.16003 0.16012 Eigenvalues --- 0.16040 0.16079 0.16138 0.16754 0.17086 Eigenvalues --- 0.17995 0.18254 0.19725 0.21393 0.22015 Eigenvalues --- 0.22460 0.22607 0.23082 0.23532 0.23961 Eigenvalues --- 0.24121 0.24494 0.24635 0.24874 0.24987 Eigenvalues --- 0.25021 0.25446 0.25911 0.26509 0.26992 Eigenvalues --- 0.28186 0.28288 0.29398 0.30521 0.31659 Eigenvalues --- 0.32220 0.32771 0.33779 0.34453 0.34470 Eigenvalues --- 0.34518 0.34588 0.34743 0.34954 0.35173 Eigenvalues --- 0.35395 0.35403 0.35438 0.35466 0.35508 Eigenvalues --- 0.35584 0.35614 0.35845 0.35920 0.36043 Eigenvalues --- 0.36311 0.41126 0.41433 0.42676 0.42714 Eigenvalues --- 0.43170 0.43591 0.45080 0.45588 0.45705 Eigenvalues --- 0.46778 0.46936 0.47350 0.47465 0.47849 Eigenvalues --- 0.47951 0.48845 0.49175 0.50075 0.50453 Eigenvalues --- 0.53075 0.54162 0.56614 0.57302 0.61504 Eigenvalues --- 0.61872 0.66194 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.92607821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54082 0.45918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 -0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 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1.89124 A36 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 0.00000 -0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04279 0.00000 -0.00000 0.00000 -0.00000 2.04279 A41 2.15797 -0.00000 0.00000 -0.00000 0.00000 2.15797 A42 2.13395 0.00000 0.00000 -0.00000 0.00000 2.13395 A43 2.05634 -0.00000 0.00000 -0.00000 0.00000 2.05634 A44 2.09286 0.00000 -0.00000 0.00000 -0.00000 2.09286 A45 2.00058 -0.00000 -0.00000 0.00000 -0.00000 2.00058 A46 2.07704 -0.00000 -0.00000 0.00000 -0.00000 2.07704 A47 2.20556 0.00000 0.00000 -0.00000 0.00000 2.20556 A48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 A49 2.11059 -0.00000 0.00000 -0.00000 -0.00000 2.11059 A50 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12158 -0.00000 0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A54 1.92691 -0.00000 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0.00000 0.00299 D79 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 0.00000 3.13255 D84 -0.00778 0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D86 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D87 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.07849 -0.00000 -0.00000 0.00000 -0.00000 -3.07849 D90 0.06355 -0.00000 -0.00000 0.00000 -0.00000 0.06355 D91 0.06511 -0.00000 -0.00000 -0.00000 -0.00000 0.06510 D92 -3.07604 -0.00000 -0.00000 -0.00000 -0.00000 -3.07604 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D95 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D96 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D97 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 0.00000 -0.00000 0.00000 0.00000 3.13806 D101 -3.13856 0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D103 0.00259 0.00000 -0.00000 -0.00000 -0.00000 0.00259 D104 -3.13428 -0.00000 -0.00000 -0.00000 -0.00000 -3.13428 D105 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D106 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D108 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D109 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 0.00000 -3.14075 D111 3.13554 0.00000 0.00000 -0.00000 0.00000 3.13554 D112 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D113 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D121 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.502808D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702384 2.567322 2 9 0 -3.564854 -1.123672 1.733696 3 9 0 -6.998863 -1.094733 -1.439057 4 8 0 -0.862915 0.286126 -1.253079 5 7 0 -2.130319 2.033804 0.730929 6 7 0 1.549482 -1.022086 0.232256 7 7 0 -1.827225 2.736091 -0.380895 8 7 0 -3.508322 3.733241 0.739134 9 7 0 8.649967 0.932167 -1.676151 10 6 0 -1.553555 -0.210353 -0.135648 11 6 0 -0.885177 -1.562761 0.261399 12 6 0 -1.430488 0.801083 1.026825 13 6 0 -3.029083 -0.453243 -0.475033 14 6 0 -0.803296 -2.512723 -0.934637 15 6 0 0.478636 -1.383548 0.871195 16 6 0 -3.962357 -0.893977 0.463681 17 6 0 -3.506433 -0.242241 -1.770079 18 6 0 2.650075 -0.968145 1.057086 19 6 0 -5.297374 -1.116856 0.171816 20 6 0 -4.837845 -0.452398 -2.114282 21 6 0 -3.134212 2.638710 1.382302 22 6 0 2.402178 -1.305776 2.364559 23 6 0 -5.712295 -0.886660 -1.131004 24 6 0 3.945757 -0.567257 0.491175 25 6 0 -2.683467 3.743208 -0.332724 26 6 0 5.118696 -0.564383 1.260688 27 6 0 4.019806 -0.175244 -0.853206 28 6 0 6.328878 -0.179722 0.709268 29 6 0 5.225102 0.211056 -1.416336 30 6 0 6.388949 0.211481 -0.636087 31 6 0 7.635377 0.608717 -1.209566 32 1 0 -1.527616 -2.010129 1.026105 33 1 0 -0.372800 1.031091 1.179116 34 1 0 -1.846720 0.399873 1.950830 35 1 0 -0.147291 -2.099196 -1.702056 36 1 0 -1.794230 -2.673876 -1.366757 37 1 0 -0.404505 -3.479780 -0.617651 38 1 0 -1.062260 1.240206 -1.313474 39 1 0 -2.799449 0.089398 -2.522148 40 1 0 -5.985151 -1.457704 0.936420 41 1 0 -5.196026 -0.285556 -3.123829 42 1 0 -3.547713 2.257687 2.305800 43 1 0 3.084943 -1.341277 3.201455 44 1 0 -2.703796 4.507541 -1.097532 45 1 0 5.093539 -0.869111 2.301620 46 1 0 3.113777 -0.177586 -1.448559 47 1 0 7.230045 -0.181895 1.313000 48 1 0 5.271499 0.513605 -2.457109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433097 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599221 4.267181 6.292156 0.000000 5 N 5.062679 3.610137 6.180559 2.932061 0.000000 6 N 2.560014 5.331142 8.710498 3.120465 4.809167 7 N 5.919193 4.731661 6.522328 2.773613 1.349528 8 N 7.143254 4.958019 6.343322 4.780136 2.187931 9 N 9.346074 12.847388 15.781332 9.544175 11.100550 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660233 2.959707 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417500 2.906463 14 C 3.915958 4.083585 6.375751 2.817537 5.020559 15 C 1.747120 4.142615 7.831582 3.016639 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744931 3.650906 18 C 2.535390 6.253585 9.967385 4.387614 5.654224 19 C 6.531340 2.332626 2.343174 4.864475 4.502167 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944793 3.803216 6.069118 4.199843 1.340895 22 C 1.710662 6.003051 10.143550 5.126625 5.862173 23 C 7.490733 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633002 11.126038 5.185943 6.613751 25 C 7.060952 5.360359 6.576648 4.014085 2.087915 26 C 4.699281 8.714389 12.425986 6.543856 7.718772 27 C 4.971957 8.069612 11.072477 4.920744 6.724092 28 C 6.073621 9.991317 13.530751 7.469250 8.744037 29 C 6.289087 9.432260 12.293532 6.090668 7.876254 30 C 6.761399 10.318755 13.475329 7.278447 8.818590 31 C 8.185794 11.709361 14.734836 8.504523 10.058092 32 H 2.767668 2.331701 6.070381 3.302922 4.099241 33 H 3.265098 3.890986 7.434963 2.590514 2.072482 34 H 3.397828 2.306581 6.345845 3.353482 2.058718 35 H 4.380767 4.943255 6.929802 2.530505 5.189750 36 H 4.785035 3.892435 5.439405 3.105137 5.164832 37 H 3.825871 4.589977 7.060363 3.846551 5.932683 38 H 5.196692 4.597406 6.380515 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323661 3.848501 40 H 6.934628 2.570033 2.608112 5.837136 5.205054 41 H 8.352131 5.192178 2.596815 4.754196 5.444001 42 H 5.850249 3.429459 6.096976 4.874507 2.130574 43 H 2.445817 6.813329 11.103075 6.170647 6.685329 44 H 7.995415 6.361433 7.067512 4.607970 3.129140 45 H 4.430203 8.680732 12.659770 7.032055 7.942174 46 H 4.902781 7.458280 10.154149 4.008406 6.094339 47 H 6.772693 10.844067 14.521327 8.502930 9.636626 48 H 7.112996 9.915879 12.417124 6.255595 8.201311 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709967 12.708407 0.000000 10 C 3.228484 2.969271 4.487571 10.382214 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582668 2.425558 3.605234 10.437377 1.545798 13 C 4.667666 3.409571 4.385262 11.822109 1.533415 14 C 3.019801 5.376347 7.009333 10.088671 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295287 4.657593 12.922244 2.574658 17 C 5.493613 3.690533 4.701129 12.213358 2.546785 18 C 1.376430 5.986265 7.754352 6.861522 4.434791 19 C 6.847779 5.214655 5.200577 14.217659 3.864255 20 C 6.828524 4.715393 5.237289 13.565768 3.841893 21 C 6.054836 2.196944 1.323488 12.293629 3.594414 22 C 2.313933 6.462357 7.935219 7.769851 4.806123 23 C 7.389873 5.364770 5.449624 14.487232 4.329346 24 C 2.452761 6.708199 8.609242 5.392140 5.546415 25 C 6.398835 1.322783 1.352540 11.753871 4.116574 26 C 3.742519 7.863443 9.652306 4.830586 6.825982 27 C 2.828050 6.548795 8.630440 4.831355 5.619473 28 C 4.876447 8.729973 10.586910 3.509128 7.927646 29 C 4.212918 7.561961 9.660462 3.509588 6.911436 30 C 5.069137 8.599087 10.594810 2.591009 7.969427 31 C 6.463473 9.734128 11.736358 1.162633 9.287661 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967701 2.730570 4.162535 9.464283 2.159623 34 H 4.063208 3.300793 3.916691 11.118398 2.193561 35 H 2.789402 5.286553 7.160534 9.304923 2.828239 36 H 4.057790 5.499159 6.958738 11.053530 2.764507 37 H 3.252794 6.381006 7.968829 10.127644 3.498829 38 H 3.785294 1.921600 4.051128 9.723877 1.932036 39 H 5.266435 3.540504 4.941261 11.511520 2.708779 40 H 7.579995 6.050751 5.754956 15.057347 4.726972 41 H 7.570183 5.291773 5.824222 13.974625 4.711950 42 H 6.406083 3.226031 2.152499 12.899470 4.003568 43 H 3.357925 7.320352 8.676686 7.741388 5.825024 44 H 7.101795 2.102375 2.149452 11.917468 4.950434 45 H 4.106825 8.251687 9.880031 5.631647 7.110422 46 H 2.446495 5.834631 7.995797 5.650908 4.848587 47 H 5.843178 9.665302 11.444219 3.491753 8.902305 48 H 4.841946 7.722823 9.882676 3.492726 7.245320 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447705 5.904689 4.275331 2.218617 19 C 4.435577 4.400266 2.450294 4.834194 5.824307 20 C 4.743454 4.800817 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608451 6.110536 5.430697 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175028 6.525590 24 C 4.937787 5.573444 7.042368 5.326469 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167805 6.694102 8.331349 6.609498 4.727884 27 C 5.217892 5.847515 7.064498 5.360294 4.119883 28 C 7.359073 7.827552 9.436568 7.682006 5.975010 29 C 6.580025 7.114355 8.334202 6.632691 5.504952 30 C 7.540976 8.016016 9.442835 7.696675 6.304587 31 C 8.915093 9.339612 10.742346 9.001676 7.714766 32 H 1.094368 2.812889 2.632815 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123057 35 H 2.165038 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780881 3.745828 39 H 3.760612 3.869852 2.130228 3.643604 4.942690 40 H 5.145526 5.084806 3.426292 5.609416 6.464542 41 H 5.628006 5.708589 3.426351 5.389705 7.026208 42 H 5.085715 2.870560 3.918054 6.386632 5.614995 43 H 4.945182 5.450489 7.189331 5.796373 3.496388 44 H 6.480944 4.457806 5.010259 7.274789 6.979161 45 H 6.355210 6.854020 8.594169 6.924412 4.858816 46 H 4.564460 5.266466 6.225630 4.589165 3.712084 47 H 8.298764 8.720836 10.417313 8.661363 6.871731 48 H 7.043170 7.558907 8.588544 6.955553 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742936 4.286716 6.824452 4.499870 4.968241 22 C 6.655090 7.289584 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794487 1.469611 9.264962 9.162601 25 C 4.875788 4.315908 7.250868 5.541416 5.041667 26 C 9.121917 9.147796 2.509694 10.487392 10.513595 27 C 8.121926 7.582177 2.480740 9.420571 8.951263 28 C 10.318913 10.143195 3.778383 11.676336 11.521393 29 C 9.442720 8.750447 3.760199 10.724183 10.108917 30 C 10.468097 9.970476 4.270543 11.789290 11.343135 31 C 11.813774 11.188308 5.698898 13.120285 12.550926 32 H 2.736801 3.854840 4.305786 3.967219 4.821429 33 H 4.135536 4.487626 3.626239 5.466239 5.743156 34 H 2.891639 4.124575 4.784498 4.168017 5.118430 35 H 4.549471 3.838847 4.088691 5.567741 4.988303 36 H 3.349525 3.001193 5.341945 4.130804 3.841530 37 H 4.529235 4.629440 4.294591 5.490614 5.573101 38 H 4.015417 2.894843 4.927251 5.069321 4.214409 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674006 4.781646 7.097736 4.359214 5.342858 43 H 7.573632 8.328881 2.219606 8.915846 9.582157 44 H 5.761750 4.863843 7.955467 6.322320 5.494447 45 H 9.240557 9.535787 2.743937 10.609832 10.876867 46 H 7.364886 6.628328 2.668007 8.617152 7.984172 47 H 11.247145 11.170541 4.654010 12.613988 12.548045 48 H 9.786541 8.837160 4.627852 11.012299 10.161178 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038993 8.845298 0.000000 24 C 7.822934 2.537245 9.798543 0.000000 25 C 2.089115 7.657112 5.589877 7.950190 0.000000 26 C 8.853535 3.024510 11.096594 1.402835 9.053620 27 C 8.005986 3.774762 9.762021 1.402326 7.781968 28 C 9.896798 4.407602 12.201483 2.424255 9.884203 29 C 9.143523 4.956293 10.996047 2.425097 8.729019 30 C 10.032744 5.215389 12.161043 2.801132 9.740322 31 C 11.261558 6.620122 13.431406 4.229507 10.820001 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816638 6.125735 4.655954 3.870455 34 H 2.644476 4.597124 5.108379 6.051340 4.134326 35 H 6.393959 4.864839 5.724125 4.889799 6.514671 36 H 6.129963 5.779642 4.312882 6.390399 6.560406 37 H 6.991927 4.636523 5.929624 5.351360 7.579341 38 H 3.676412 5.657940 5.116608 5.621736 3.139299 39 H 4.675018 7.272093 3.372335 7.416812 4.261145 40 H 5.010716 8.509405 2.162125 9.980685 6.289780 41 H 5.753923 9.428466 2.144576 9.834622 5.507646 42 H 1.081207 6.935627 5.136532 8.211288 3.148889 43 H 7.604439 1.080658 9.816734 2.947155 8.462680 44 H 3.134863 8.476538 6.176535 8.514348 1.081457 45 H 8.991432 2.727281 11.337957 2.164771 9.417807 46 H 7.415030 4.039685 8.860201 2.146300 7.087013 47 H 10.741436 5.067266 13.189921 3.407412 10.788539 48 H 9.482254 5.898443 11.151817 3.408553 8.844480 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451631 2.451594 1.428375 32 H 6.805782 6.137793 8.073120 7.516540 8.388709 33 H 5.719153 4.988042 6.826368 6.224575 7.048970 34 H 7.065628 6.527596 8.289620 7.834803 8.634459 35 H 6.234109 4.667637 7.172142 5.855042 7.014125 36 H 7.690381 6.349008 8.747317 7.589224 8.707674 37 H 6.521767 5.527203 7.615086 6.778838 7.731543 38 H 6.934484 5.295540 7.793369 6.371865 7.552328 39 H 8.799675 7.025499 9.687147 8.101299 9.380767 40 H 11.144442 10.244346 12.382251 11.575405 12.584805 41 H 11.211388 9.492073 12.146079 10.571758 11.859493 42 H 9.174038 8.553701 10.297423 9.747065 10.563092 43 H 2.916555 4.321328 4.252449 5.321091 5.296625 44 H 9.616496 8.197255 10.335577 9.023793 10.067129 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367502 3.256690 0.000000 34 H 9.997094 2.600971 1.779444 0.000000 35 H 8.255014 3.058773 4.260364 4.740989 0.000000 36 H 9.985870 2.497485 4.714734 4.522949 1.776257 37 H 9.039130 2.474508 4.855651 4.871220 1.774290 38 H 8.721151 4.031732 2.594627 3.460811 3.484217 39 H 10.529869 4.314588 4.524906 4.583843 3.535029 40 H 13.942530 4.492532 6.144225 4.648250 6.438453 41 H 13.004193 5.801150 6.596394 6.118809 5.549816 42 H 11.838006 4.892102 3.585251 2.543787 6.827020 43 H 6.630688 5.143462 4.655531 5.377450 5.921671 44 H 11.050424 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838754 5.895053 7.064034 6.708862 46 H 4.595678 5.569982 4.530099 6.041178 3.793601 47 H 2.674453 8.951054 7.700163 9.117728 8.197054 48 H 2.674571 8.045494 6.734095 8.373285 6.063013 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982293 4.816128 0.000000 39 H 3.159284 4.701266 2.408958 0.000000 40 H 4.934321 6.135760 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393957 7.165533 4.506871 5.345135 4.649779 43 H 6.815475 5.597768 6.651911 8.332618 9.349361 44 H 7.243793 8.325523 3.662888 4.643132 7.105519 45 H 8.009715 6.750276 7.443923 9.299824 11.177996 46 H 5.506966 4.896243 4.412218 6.015821 9.493014 47 H 9.737998 8.537553 8.813800 10.741169 13.281978 48 H 7.827734 7.179676 6.477064 8.082350 11.921170 41 42 43 44 45 41 H 0.000000 42 H 6.218191 0.000000 43 H 10.473691 7.599135 0.000000 44 H 5.769824 4.166138 9.284366 0.000000 45 H 11.646939 9.189566 2.251023 10.062856 0.000000 46 H 8.477677 8.025037 4.793500 7.477820 4.296686 47 H 13.194827 11.094922 4.700245 11.246452 2.452406 48 H 10.519138 10.173771 6.343576 9.022489 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007208642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2526 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003232 -0.000002199 2 9 0.000000445 -0.000002392 -0.000000509 3 9 -0.000000264 0.000001443 0.000000293 4 8 -0.000000289 0.000001517 0.000000665 5 7 0.000000072 -0.000001056 0.000003153 6 7 0.000000115 -0.000000237 -0.000001514 7 7 -0.000000224 0.000000356 0.000003982 8 7 -0.000000021 -0.000001131 0.000005604 9 7 -0.000000449 0.000002513 -0.000000629 10 6 -0.000000017 0.000000064 0.000000199 11 6 0.000000130 -0.000000394 -0.000001661 12 6 0.000000183 -0.000001390 0.000001449 13 6 -0.000000091 0.000000422 0.000000214 14 6 -0.000000083 0.000001111 -0.000002884 15 6 0.000000271 -0.000001105 -0.000001745 16 6 0.000000144 -0.000000808 -0.000000136 17 6 -0.000000384 0.000002033 0.000000589 18 6 0.000000289 -0.000001230 -0.000001710 19 6 0.000000097 -0.000000506 -0.000000116 20 6 -0.000000450 0.000002403 0.000000623 21 6 0.000000180 -0.000001933 0.000004150 22 6 0.000000593 -0.000002888 -0.000002083 23 6 -0.000000212 0.000001121 0.000000267 24 6 0.000000132 -0.000000452 -0.000001481 25 6 -0.000000262 0.000000265 0.000005441 26 6 0.000000284 -0.000001370 -0.000001742 27 6 -0.000000201 0.000001248 -0.000000993 28 6 0.000000149 -0.000000638 -0.000001435 29 6 -0.000000411 0.000002019 -0.000000823 30 6 -0.000000189 0.000001087 -0.000001033 31 6 -0.000000140 0.000001932 -0.000000894 32 1 0.000000330 -0.000001396 -0.000002085 33 1 0.000000210 -0.000001533 0.000001497 34 1 0.000000418 -0.000002579 0.000001027 35 1 -0.000000275 0.000002117 -0.000002505 36 1 -0.000000172 0.000001612 -0.000002863 37 1 0.000000035 0.000000736 -0.000004192 38 1 -0.000000353 0.000001584 0.000001912 39 1 -0.000000566 0.000003019 0.000000851 40 1 0.000000282 -0.000001506 -0.000000391 41 1 -0.000000684 0.000003661 0.000000909 42 1 0.000000403 -0.000003111 0.000003756 43 1 0.000000778 -0.000003913 -0.000002271 44 1 -0.000000470 0.000001226 0.000006407 45 1 0.000000568 -0.000002679 -0.000002130 46 1 -0.000000306 0.000001961 -0.000000803 47 1 0.000000320 -0.000001324 -0.000001727 48 1 -0.000000567 0.000003350 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000014 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 83 Trust test= 0.00D+00 RLast= 7.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00008 0.00225 0.00291 0.00332 0.00429 Eigenvalues --- 0.00556 0.00985 0.01210 0.01456 0.01515 Eigenvalues --- 0.01801 0.01879 0.01905 0.02073 0.02081 Eigenvalues --- 0.02136 0.02146 0.02158 0.02173 0.02185 Eigenvalues --- 0.02195 0.02206 0.02212 0.02221 0.02239 Eigenvalues --- 0.02254 0.02269 0.02278 0.02295 0.02455 Eigenvalues --- 0.02518 0.02680 0.02930 0.03914 0.04817 Eigenvalues --- 0.04892 0.04957 0.05512 0.05610 0.05691 Eigenvalues --- 0.05901 0.05918 0.06434 0.06836 0.07431 Eigenvalues --- 0.07502 0.08143 0.08844 0.09346 0.12294 Eigenvalues --- 0.13334 0.14534 0.15018 0.15723 0.15947 Eigenvalues --- 0.15951 0.15995 0.16001 0.16004 0.16022 Eigenvalues --- 0.16039 0.16108 0.16143 0.16765 0.17084 Eigenvalues --- 0.17936 0.18249 0.20119 0.21394 0.22014 Eigenvalues --- 0.22474 0.22666 0.22978 0.23401 0.24037 Eigenvalues --- 0.24167 0.24528 0.24667 0.24854 0.24993 Eigenvalues --- 0.25012 0.25407 0.25894 0.26511 0.27078 Eigenvalues --- 0.28221 0.28487 0.29395 0.30601 0.31787 Eigenvalues --- 0.32245 0.32922 0.33784 0.34447 0.34474 Eigenvalues --- 0.34538 0.34633 0.34807 0.35043 0.35189 Eigenvalues --- 0.35396 0.35409 0.35437 0.35462 0.35510 Eigenvalues --- 0.35586 0.35617 0.35875 0.35936 0.36041 Eigenvalues --- 0.36366 0.40963 0.41435 0.42666 0.42887 Eigenvalues --- 0.43122 0.43871 0.45082 0.45564 0.45890 Eigenvalues --- 0.46773 0.46937 0.47361 0.47608 0.47864 Eigenvalues --- 0.47996 0.48849 0.49333 0.50175 0.50435 Eigenvalues --- 0.53144 0.54187 0.56511 0.57430 0.61455 Eigenvalues --- 0.61927 0.65946 1.26754 Eigenvalue 1 is 8.50D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50896 0.50834 0.47629 0.47567 0.06528 D102 D86 D4 D111 D88 1 0.06467 0.06433 -0.05294 -0.05026 0.03290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.44985002D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71744 0.28256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 0.00000 0.00000 2.09764 A4 1.91091 0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96953 A17 1.85536 0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 -0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.712021D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702387 2.567321 2 9 0 -3.564853 -1.123670 1.733697 3 9 0 -6.998864 -1.094732 -1.439054 4 8 0 -0.862915 0.286124 -1.253081 5 7 0 -2.130317 2.033804 0.730927 6 7 0 1.549482 -1.022087 0.232256 7 7 0 -1.827224 2.736090 -0.380898 8 7 0 -3.508318 3.733242 0.739133 9 7 0 8.649966 0.932173 -1.676149 10 6 0 -1.553555 -0.210353 -0.135649 11 6 0 -0.885177 -1.562762 0.261399 12 6 0 -1.430487 0.801082 1.026823 13 6 0 -3.029084 -0.453243 -0.475033 14 6 0 -0.803296 -2.512725 -0.934637 15 6 0 0.478636 -1.383550 0.871194 16 6 0 -3.962356 -0.893976 0.463682 17 6 0 -3.506434 -0.242242 -1.770079 18 6 0 2.650075 -0.968146 1.057086 19 6 0 -5.297375 -1.116854 0.171817 20 6 0 -4.837846 -0.452399 -2.114281 21 6 0 -3.134209 2.638712 1.382302 22 6 0 2.402178 -1.305778 2.364559 23 6 0 -5.712295 -0.886659 -1.131003 24 6 0 3.945756 -0.567258 0.491175 25 6 0 -2.683465 3.743207 -0.332726 26 6 0 5.118695 -0.564384 1.260688 27 6 0 4.019805 -0.175241 -0.853205 28 6 0 6.328877 -0.179722 0.709268 29 6 0 5.225101 0.211060 -1.416334 30 6 0 6.388948 0.211483 -0.636086 31 6 0 7.635376 0.608721 -1.209564 32 1 0 -1.527616 -2.010129 1.026105 33 1 0 -0.372798 1.031090 1.179114 34 1 0 -1.846719 0.399873 1.950829 35 1 0 -0.147292 -2.099198 -1.702056 36 1 0 -1.794231 -2.673877 -1.366758 37 1 0 -0.404506 -3.479782 -0.617651 38 1 0 -1.062260 1.240204 -1.313476 39 1 0 -2.799449 0.089395 -2.522149 40 1 0 -5.985152 -1.457701 0.936422 41 1 0 -5.196027 -0.285557 -3.123828 42 1 0 -3.547708 2.257690 2.305800 43 1 0 3.084942 -1.341280 3.201454 44 1 0 -2.703795 4.507540 -1.097534 45 1 0 5.093539 -0.869115 2.301619 46 1 0 3.113776 -0.177583 -1.448558 47 1 0 7.230045 -0.181896 1.313000 48 1 0 5.271498 0.513611 -2.457107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599222 4.267181 6.292156 0.000000 5 N 5.062680 3.610136 6.180559 2.932061 0.000000 6 N 2.560014 5.331142 8.710498 3.120465 4.809165 7 N 5.919195 4.731661 6.522328 2.773613 1.349528 8 N 7.143255 4.958019 6.343323 4.780136 2.187931 9 N 9.346074 12.847387 15.781332 9.544174 11.100546 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660234 2.959707 6.378204 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906463 14 C 3.915958 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016639 4.301700 16 C 5.223992 1.350447 3.589023 3.734494 3.464056 17 C 6.250342 3.613416 3.610179 2.744932 3.650906 18 C 2.535390 6.253584 9.967385 4.387614 5.654223 19 C 6.531339 2.332626 2.343174 4.864475 4.502167 20 C 7.396606 4.108291 2.353407 4.133662 4.648347 21 C 5.944794 3.803216 6.069120 4.199844 1.340895 22 C 1.710662 6.003050 10.143550 5.126626 5.862173 23 C 7.490733 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633001 11.126038 5.185943 6.613749 25 C 7.060954 5.360359 6.576647 4.014085 2.087915 26 C 4.699281 8.714388 12.425986 6.543856 7.718770 27 C 4.971957 8.069611 11.072477 4.920743 6.724088 28 C 6.073621 9.991316 13.530751 7.469250 8.744034 29 C 6.289087 9.432258 12.293532 6.090667 7.876250 30 C 6.761399 10.318753 13.475329 7.278446 8.818586 31 C 8.185795 11.709359 14.734836 8.504522 10.058088 32 H 2.767668 2.331701 6.070380 3.302922 4.099241 33 H 3.265100 3.890986 7.434963 2.590513 2.072482 34 H 3.397829 2.306581 6.345846 3.353482 2.058718 35 H 4.380767 4.943256 6.929803 2.530505 5.189750 36 H 4.785035 3.892437 5.439406 3.105137 5.164833 37 H 3.825870 4.589978 7.060363 3.846551 5.932683 38 H 5.196694 4.597406 6.380515 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323661 3.848502 40 H 6.934627 2.570033 2.608112 5.837136 5.205054 41 H 8.352131 5.192178 2.596815 4.754196 5.444002 42 H 5.850249 3.429459 6.096978 4.874507 2.130574 43 H 2.445817 6.813328 11.103074 6.170648 6.685329 44 H 7.995417 6.361432 7.067511 4.607970 3.129140 45 H 4.430204 8.680731 12.659770 7.032056 7.942173 46 H 4.902781 7.458278 10.154149 4.008404 6.094334 47 H 6.772694 10.844065 14.521327 8.502930 9.636624 48 H 7.112996 9.915877 12.417124 6.255593 8.201306 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960706 2.252745 0.000000 9 N 7.607760 10.709962 12.708401 0.000000 10 C 3.228483 2.969271 4.487571 10.382213 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582666 2.425558 3.605234 10.437374 1.545798 13 C 4.667666 3.409571 4.385262 11.822109 1.533415 14 C 3.019802 5.376347 7.009333 10.088673 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657593 12.922243 2.574658 17 C 5.493613 3.690532 4.701130 12.213358 2.546785 18 C 1.376430 5.986264 7.754350 6.861522 4.434791 19 C 6.847779 5.214654 5.200577 14.217658 3.864255 20 C 6.828524 4.715392 5.237290 13.565768 3.841893 21 C 6.054834 2.196944 1.323488 12.293623 3.594414 22 C 2.313933 6.462358 7.935219 7.769852 4.806123 23 C 7.389873 5.364769 5.449625 14.487232 4.329346 24 C 2.452761 6.708197 8.609239 5.392140 5.546414 25 C 6.398834 1.322783 1.352540 11.753866 4.116574 26 C 3.742519 7.863442 9.652304 4.830586 6.825981 27 C 2.828050 6.548791 8.630436 4.831355 5.619471 28 C 4.876447 8.729971 10.586907 3.509128 7.927645 29 C 4.212918 7.561957 9.660457 3.509588 6.911434 30 C 5.069137 8.599084 10.594805 2.591009 7.969425 31 C 6.463473 9.734124 11.736352 1.162633 9.287660 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967699 2.730570 4.162535 9.464279 2.159623 34 H 4.063206 3.300793 3.916691 11.118394 2.193561 35 H 2.789403 5.286552 7.160535 9.304924 2.828239 36 H 4.057791 5.499158 6.958739 11.053531 2.764507 37 H 3.252795 6.381006 7.968829 10.127646 3.498829 38 H 3.785294 1.921600 4.051129 9.723875 1.932036 39 H 5.266435 3.540504 4.941263 11.511520 2.708779 40 H 7.579994 6.050750 5.754956 15.057347 4.726972 41 H 7.570183 5.291773 5.824224 13.974626 4.711950 42 H 6.406081 3.226031 2.152499 12.899464 4.003568 43 H 3.357925 7.320353 8.676686 7.741388 5.825024 44 H 7.101794 2.102375 2.149452 11.917463 4.950434 45 H 4.106825 8.251688 9.880031 5.631647 7.110423 46 H 2.446495 5.834626 7.995791 5.650908 4.848585 47 H 5.843178 9.665301 11.444216 3.491753 8.902304 48 H 4.841946 7.722817 9.882669 3.492726 7.245318 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636034 1.396256 3.627672 4.915251 18 C 3.672151 4.447703 5.904689 4.275331 2.218617 19 C 4.435577 4.400266 2.450294 4.834195 5.824307 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608452 6.110536 5.430696 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937787 5.573442 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167805 6.694100 8.331349 6.609498 4.727884 27 C 5.217892 5.847511 7.064497 5.360295 4.119883 28 C 7.359073 7.827550 9.436568 7.682006 5.975010 29 C 6.580025 7.114351 8.334201 6.632692 5.504952 30 C 7.540976 8.016013 9.442834 7.696676 6.304587 31 C 8.915093 9.339609 10.742346 9.001677 7.714766 32 H 1.094368 2.812889 2.632814 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123056 35 H 2.165038 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780880 3.745828 39 H 3.760612 3.869853 2.130228 3.643604 4.942690 40 H 5.145526 5.084806 3.426292 5.609417 6.464542 41 H 5.628005 5.708589 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918056 6.386633 5.614995 43 H 4.945182 5.450489 7.189331 5.796372 3.496388 44 H 6.480944 4.457806 5.010258 7.274788 6.979161 45 H 6.355210 6.854019 8.594170 6.924412 4.858816 46 H 4.564460 5.266462 6.225629 4.589167 3.712084 47 H 8.298764 8.720835 10.417313 8.661363 6.871731 48 H 7.043170 7.558902 8.588543 6.955554 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742937 4.286718 6.824450 4.499870 4.968243 22 C 6.655089 7.289584 1.372928 8.007928 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794488 1.469611 9.264961 9.162601 25 C 4.875787 4.315908 7.250867 5.541416 5.041667 26 C 9.121916 9.147796 2.509694 10.487391 10.513595 27 C 8.121925 7.582177 2.480740 9.420570 8.951263 28 C 10.318913 10.143195 3.778383 11.676335 11.521393 29 C 9.442719 8.750446 3.760199 10.724182 10.108917 30 C 10.468096 9.970476 4.270543 11.789289 11.343135 31 C 11.813773 11.188308 5.698898 13.120284 12.550926 32 H 2.736800 3.854840 4.305786 3.967219 4.821428 33 H 4.135536 4.487626 3.626237 5.466239 5.743157 34 H 2.891639 4.124575 4.784496 4.168018 5.118430 35 H 4.549472 3.838847 4.088692 5.567742 4.988304 36 H 3.349526 3.001192 5.341946 4.130805 3.841530 37 H 4.529235 4.629440 4.294592 5.490615 5.573101 38 H 4.015417 2.894843 4.927252 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674007 4.781648 7.097733 4.359216 5.342860 43 H 7.573632 8.328881 2.219606 8.915845 9.582157 44 H 5.761749 4.863843 7.955466 6.322319 5.494446 45 H 9.240556 9.535787 2.743937 10.609832 10.876868 46 H 7.364885 6.628328 2.668007 8.617151 7.984172 47 H 11.247144 11.170541 4.654010 12.613988 12.548045 48 H 9.786540 8.837160 4.627852 11.012299 10.161178 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038995 8.845298 0.000000 24 C 7.822931 2.537245 9.798542 0.000000 25 C 2.089115 7.657112 5.589877 7.950188 0.000000 26 C 8.853533 3.024510 11.096594 1.402835 9.053619 27 C 8.005981 3.774762 9.762021 1.402326 7.781964 28 C 9.896794 4.407602 12.201483 2.424255 9.884201 29 C 9.143518 4.956293 10.996047 2.425097 8.729014 30 C 10.032739 5.215389 12.161043 2.801132 9.740318 31 C 11.261553 6.620122 13.431405 4.229507 10.819996 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816638 6.125735 4.655951 3.870455 34 H 2.644476 4.597123 5.108379 6.051338 4.134326 35 H 6.393960 4.864839 5.724126 4.889800 6.514671 36 H 6.129964 5.779642 4.312883 6.390399 6.560406 37 H 6.991928 4.636523 5.929625 5.351362 7.579341 38 H 3.676413 5.657941 5.116607 5.621736 3.139299 39 H 4.675020 7.272094 3.372335 7.416813 4.261146 40 H 5.010717 8.509404 2.162125 9.980684 6.289779 41 H 5.753925 9.428466 2.144576 9.834623 5.507646 42 H 1.081207 6.935626 5.136534 8.211285 3.148889 43 H 7.604439 1.080658 9.816733 2.947155 8.462681 44 H 3.134863 8.476539 6.176534 8.514346 1.081457 45 H 8.991431 2.727281 11.337957 2.164771 9.417807 46 H 7.415025 4.039685 8.860201 2.146300 7.087008 47 H 10.741433 5.067266 13.189921 3.407412 10.788537 48 H 9.482247 5.898443 11.151817 3.408553 8.844474 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805782 6.137793 8.073120 7.516540 8.388709 33 H 5.719151 4.988037 6.826366 6.224570 7.048966 34 H 7.065626 6.527592 8.289618 7.834799 8.634456 35 H 6.234109 4.667638 7.172143 5.855043 7.014126 36 H 7.690382 6.349009 8.747318 7.589225 8.707675 37 H 6.521768 5.527205 7.615087 6.778841 7.731545 38 H 6.934484 5.295538 7.793369 6.371862 7.552326 39 H 8.799676 7.025499 9.687147 8.101298 9.380767 40 H 11.144442 10.244346 12.382251 11.575404 12.584804 41 H 11.211388 9.492074 12.146080 10.571759 11.859493 42 H 9.174035 8.553696 10.297418 9.747059 10.563087 43 H 2.916555 4.321328 4.252449 5.321091 5.296626 44 H 9.616495 8.197251 10.335575 9.023789 10.067125 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367498 3.256691 0.000000 34 H 9.997090 2.600971 1.779444 0.000000 35 H 8.255015 3.058773 4.260363 4.740988 0.000000 36 H 9.985871 2.497485 4.714734 4.522949 1.776257 37 H 9.039132 2.474508 4.855650 4.871220 1.774290 38 H 8.721149 4.031732 2.594627 3.460812 3.484217 39 H 10.529869 4.314588 4.524906 4.583843 3.535029 40 H 13.942529 4.492531 6.144225 4.648250 6.438454 41 H 13.004193 5.801149 6.596394 6.118809 5.549816 42 H 11.838000 4.892103 3.585251 2.543787 6.827021 43 H 6.630688 5.143462 4.655531 5.377449 5.921671 44 H 11.050420 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838754 5.895052 7.064033 6.708862 46 H 4.595678 5.569982 4.530094 6.041174 3.793603 47 H 2.674453 8.951055 7.700161 9.117725 8.197055 48 H 2.674571 8.045494 6.734089 8.373281 6.063014 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816127 0.000000 39 H 3.159283 4.701265 2.408958 0.000000 40 H 4.934322 6.135761 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393959 7.165533 4.506871 5.345136 4.649780 43 H 6.815475 5.597768 6.651913 8.332618 9.349359 44 H 7.243793 8.325523 3.662888 4.643132 7.105518 45 H 8.009715 6.750276 7.443924 9.299825 11.177996 46 H 5.506968 4.896246 4.412215 6.015821 9.493014 47 H 9.737999 8.537554 8.813800 10.741170 13.281977 48 H 7.827736 7.179679 6.477061 8.082349 11.921169 41 42 43 44 45 41 H 0.000000 42 H 6.218193 0.000000 43 H 10.473691 7.599133 0.000000 44 H 5.769824 4.166138 9.284367 0.000000 45 H 11.646940 9.189564 2.251023 10.062857 0.000000 46 H 8.477677 8.025031 4.793499 7.477815 4.296686 47 H 13.194827 11.094918 4.700245 11.246451 2.452405 48 H 10.519138 10.173765 6.343576 9.022483 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007708700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3177 2871. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3058 1958. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003196 -0.000002214 2 9 0.000000431 -0.000002414 -0.000000514 3 9 -0.000000280 0.000001426 0.000000269 4 8 -0.000000293 0.000001540 0.000000676 5 7 0.000000025 -0.000001049 0.000003187 6 7 0.000000054 -0.000000307 -0.000001540 7 7 -0.000000128 0.000000435 0.000004035 8 7 -0.000000069 -0.000001194 0.000005594 9 7 -0.000000432 0.000002441 -0.000000644 10 6 -0.000000049 0.000000055 0.000000193 11 6 0.000000151 -0.000000407 -0.000001654 12 6 0.000000193 -0.000001402 0.000001443 13 6 -0.000000109 0.000000427 0.000000207 14 6 -0.000000083 0.000001127 -0.000002881 15 6 0.000000268 -0.000001080 -0.000001749 16 6 0.000000188 -0.000000788 -0.000000172 17 6 -0.000000348 0.000002063 0.000000654 18 6 0.000000284 -0.000001218 -0.000001703 19 6 0.000000106 -0.000000543 -0.000000109 20 6 -0.000000435 0.000002427 0.000000606 21 6 0.000000150 -0.000001975 0.000004095 22 6 0.000000590 -0.000002878 -0.000002036 23 6 -0.000000217 0.000001110 0.000000288 24 6 0.000000147 -0.000000430 -0.000001490 25 6 -0.000000252 0.000000296 0.000005443 26 6 0.000000314 -0.000001316 -0.000001726 27 6 -0.000000182 0.000001234 -0.000001012 28 6 0.000000164 -0.000000590 -0.000001522 29 6 -0.000000324 0.000001982 -0.000000805 30 6 -0.000000182 0.000001073 -0.000001024 31 6 -0.000000242 0.000001949 -0.000000848 32 1 0.000000337 -0.000001400 -0.000002091 33 1 0.000000208 -0.000001527 0.000001504 34 1 0.000000417 -0.000002580 0.000001016 35 1 -0.000000282 0.000002117 -0.000002503 36 1 -0.000000169 0.000001607 -0.000002864 37 1 0.000000040 0.000000733 -0.000004196 38 1 -0.000000351 0.000001570 0.000001921 39 1 -0.000000575 0.000003038 0.000000854 40 1 0.000000279 -0.000001522 -0.000000399 41 1 -0.000000688 0.000003670 0.000000906 42 1 0.000000394 -0.000003122 0.000003730 43 1 0.000000789 -0.000003911 -0.000002265 44 1 -0.000000462 0.000001235 0.000006414 45 1 0.000000543 -0.000002655 -0.000002111 46 1 -0.000000316 0.000001948 -0.000000811 47 1 0.000000301 -0.000001311 -0.000001732 48 1 -0.000000565 0.000003314 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000072 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 84 Trust test= 0.00D+00 RLast= 4.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00000 0.00191 0.00220 0.00342 0.00511 Eigenvalues --- 0.00583 0.00956 0.01094 0.01436 0.01469 Eigenvalues --- 0.01665 0.01833 0.01893 0.02074 0.02092 Eigenvalues --- 0.02136 0.02147 0.02169 0.02174 0.02194 Eigenvalues --- 0.02200 0.02202 0.02223 0.02236 0.02246 Eigenvalues --- 0.02258 0.02273 0.02281 0.02298 0.02486 Eigenvalues --- 0.02533 0.02736 0.02898 0.03317 0.03954 Eigenvalues --- 0.04902 0.04973 0.05470 0.05545 0.05698 Eigenvalues --- 0.05817 0.05881 0.06414 0.06854 0.07063 Eigenvalues --- 0.07638 0.08203 0.08661 0.09187 0.10988 Eigenvalues --- 0.12408 0.13677 0.15394 0.15928 0.15946 Eigenvalues --- 0.15959 0.15996 0.16002 0.16015 0.16035 Eigenvalues --- 0.16068 0.16102 0.16171 0.16743 0.17325 Eigenvalues --- 0.17883 0.18314 0.19943 0.21701 0.21915 Eigenvalues --- 0.22348 0.22478 0.23301 0.23411 0.23959 Eigenvalues --- 0.24127 0.24569 0.24696 0.24792 0.24979 Eigenvalues --- 0.25047 0.25352 0.25933 0.26394 0.26977 Eigenvalues --- 0.28162 0.28346 0.29528 0.29855 0.31890 Eigenvalues --- 0.32267 0.33335 0.34291 0.34398 0.34466 Eigenvalues --- 0.34543 0.34686 0.34872 0.35050 0.35194 Eigenvalues --- 0.35325 0.35403 0.35423 0.35496 0.35516 Eigenvalues --- 0.35606 0.35771 0.35885 0.35939 0.36522 Eigenvalues --- 0.38203 0.40964 0.41477 0.41907 0.42763 Eigenvalues --- 0.43121 0.43502 0.44875 0.45537 0.46196 Eigenvalues --- 0.46812 0.47122 0.47308 0.47644 0.47817 Eigenvalues --- 0.48266 0.48796 0.49285 0.50081 0.52158 Eigenvalues --- 0.53795 0.55733 0.56563 0.58770 0.61491 Eigenvalues --- 0.62581 0.67052 1.26490 Eigenvalue 1 is 2.77D-08 Eigenvector: D91 D92 D89 D90 D14 1 -0.48146 -0.47402 -0.45474 -0.44730 -0.09744 D19 D15 D13 D18 D5 1 0.09510 -0.08945 -0.08883 0.07699 -0.07483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.58298265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09984 0.90016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 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-3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.354820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702373 2.567325 2 9 0 -3.564855 -1.123675 1.733694 3 9 0 -6.998859 -1.094737 -1.439065 4 8 0 -0.862913 0.286132 -1.253074 5 7 0 -2.130325 2.033805 0.730934 6 7 0 1.549484 -1.022084 0.232257 7 7 0 -1.827229 2.736095 -0.380887 8 7 0 -3.508336 3.733235 0.739135 9 7 0 8.649972 0.932151 -1.676159 10 6 0 -1.553555 -0.210349 -0.135645 11 6 0 -0.885175 -1.562758 0.261402 12 6 0 -1.430492 0.801084 1.026829 13 6 0 -3.029082 -0.453241 -0.475033 14 6 0 -0.803293 -2.512719 -0.934635 15 6 0 0.478638 -1.383543 0.871197 16 6 0 -3.962356 -0.893979 0.463678 17 6 0 -3.506430 -0.242238 -1.770080 18 6 0 2.650077 -0.968141 1.057087 19 6 0 -5.297373 -1.116859 0.171811 20 6 0 -4.837841 -0.452397 -2.114286 21 6 0 -3.134224 2.638705 1.382303 22 6 0 2.402180 -1.305766 2.364561 23 6 0 -5.712292 -0.886662 -1.131010 24 6 0 3.945759 -0.567257 0.491174 25 6 0 -2.683476 3.743207 -0.332719 26 6 0 5.118698 -0.564383 1.260686 27 6 0 4.019808 -0.175247 -0.853208 28 6 0 6.328881 -0.179726 0.709265 29 6 0 5.225105 0.211049 -1.416339 30 6 0 6.388952 0.211473 -0.636091 31 6 0 7.635381 0.608704 -1.209572 32 1 0 -1.527614 -2.010126 1.026107 33 1 0 -0.372804 1.031095 1.179122 34 1 0 -1.846725 0.399873 1.950833 35 1 0 -0.147290 -2.099190 -1.702054 36 1 0 -1.794228 -2.673872 -1.366755 37 1 0 -0.404501 -3.479776 -0.617650 38 1 0 -1.062260 1.240212 -1.313468 39 1 0 -2.799445 0.089403 -2.522147 40 1 0 -5.985151 -1.457710 0.936413 41 1 0 -5.196021 -0.285554 -3.123832 42 1 0 -3.547727 2.257679 2.305799 43 1 0 3.084944 -1.341265 3.201457 44 1 0 -2.703805 4.507542 -1.097525 45 1 0 5.093542 -0.869109 2.301619 46 1 0 3.113778 -0.177589 -1.448561 47 1 0 7.230049 -0.181900 1.312996 48 1 0 5.271502 0.513595 -2.457114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599216 4.267180 6.292156 0.000000 5 N 5.062674 3.610136 6.180558 2.932061 0.000000 6 N 2.560014 5.331144 8.710498 3.120464 4.809172 7 N 5.919188 4.731662 6.522329 2.773614 1.349528 8 N 7.143251 4.958015 6.343314 4.780134 2.187931 9 N 9.346074 12.847393 15.781331 9.544177 11.100565 10 C 3.852399 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363000 2.390089 3.834856 12 C 3.660229 2.959707 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417501 2.906462 14 C 3.915961 4.083583 6.375748 2.817539 5.020559 15 C 1.747120 4.142616 7.831582 3.016637 4.301701 16 C 5.223993 1.350447 3.589023 3.734494 3.464056 17 C 6.250341 3.613416 3.610179 2.744932 3.650905 18 C 2.535390 6.253588 9.967385 4.387612 5.654228 19 C 6.531341 2.332626 2.343174 4.864475 4.502166 20 C 7.396606 4.108291 2.353407 4.133662 4.648346 21 C 5.944790 3.803212 6.069111 4.199842 1.340895 22 C 1.710662 6.003054 10.143552 5.126622 5.862173 23 C 7.490734 3.588062 1.339197 4.990673 4.982614 24 C 3.975977 7.633006 11.126038 5.185942 6.613758 25 C 7.060948 5.360358 6.576644 4.014085 2.087915 26 C 4.699281 8.714393 12.425986 6.543855 7.718779 27 C 4.971957 8.069615 11.072476 4.920744 6.724102 28 C 6.073621 9.991321 13.530751 7.469250 8.744047 29 C 6.289087 9.432264 12.293531 6.090669 7.876266 30 C 6.761399 10.318759 13.475328 7.278447 8.818602 31 C 8.185795 11.709365 14.734835 8.504525 10.058106 32 H 2.767669 2.331700 6.070382 3.302922 4.099240 33 H 3.265092 3.890986 7.434963 2.590513 2.072482 34 H 3.397825 2.306582 6.345846 3.353482 2.058718 35 H 4.380769 4.943253 6.929798 2.530506 5.189750 36 H 4.785037 3.892431 5.439402 3.105140 5.164832 37 H 3.825875 4.589975 7.060361 3.846552 5.932682 38 H 5.196687 4.597406 6.380515 0.976553 2.439289 39 H 6.458753 4.491057 4.495591 2.323662 3.848501 40 H 6.934630 2.570033 2.608112 5.837136 5.205053 41 H 8.352131 5.192178 2.596815 4.754197 5.444000 42 H 5.850248 3.429453 6.096967 4.874505 2.130574 43 H 2.445817 6.813332 11.103076 6.170643 6.685328 44 H 7.995410 6.361432 7.067508 4.607969 3.129140 45 H 4.430203 8.680736 12.659770 7.032053 7.942179 46 H 4.902781 7.458282 10.154147 4.008407 6.094349 47 H 6.772694 10.844071 14.521327 8.502929 9.636636 48 H 7.112996 9.915883 12.417122 6.255597 8.201325 6 7 8 9 10 6 N 0.000000 7 N 5.089405 0.000000 8 N 6.960713 2.252745 0.000000 9 N 7.607760 10.709980 12.708429 0.000000 10 C 3.228485 2.969272 4.487568 10.382218 0.000000 11 C 2.494141 4.447486 5.929312 10.044786 1.559931 12 C 3.582673 2.425558 3.605234 10.437388 1.545798 13 C 4.667666 3.409572 4.385256 11.822111 1.533415 14 C 3.019800 5.376349 7.009330 10.088667 2.549938 15 C 1.298310 4.884276 6.488052 8.866914 2.553414 16 C 5.518184 4.295287 4.657587 12.922247 2.574657 17 C 5.493613 3.690533 4.701122 12.213358 2.546785 18 C 1.376430 5.986267 7.754358 6.861522 4.434792 19 C 6.847780 5.214656 5.200570 14.217660 3.864255 20 C 6.828523 4.715393 5.237281 13.565767 3.841893 21 C 6.054842 2.196944 1.323488 12.293649 3.594412 22 C 2.313933 6.462354 7.935221 7.769852 4.806122 23 C 7.389873 5.364770 5.449616 14.487231 4.329346 24 C 2.452761 6.708204 8.609253 5.392140 5.546416 25 C 6.398840 1.322783 1.352540 11.753889 4.116573 26 C 3.742519 7.863448 9.652318 4.830587 6.825983 27 C 2.828050 6.548804 8.630454 4.831356 5.619475 28 C 4.876447 8.729981 10.586925 3.509128 7.927648 29 C 4.212918 7.561972 9.660479 3.509588 6.911439 30 C 5.069137 8.599098 10.594828 2.591009 7.969430 31 C 6.463473 9.734140 11.736378 1.162633 9.287664 32 H 3.327906 4.959437 6.082089 10.933548 2.142321 33 H 2.967708 2.730569 4.162536 9.464296 2.159623 34 H 4.063213 3.300793 3.916691 11.118409 2.193562 35 H 2.789400 5.286554 7.160532 9.304919 2.828239 36 H 4.057789 5.499161 6.958733 11.053526 2.764507 37 H 3.252790 6.381007 7.968826 10.127636 3.498829 38 H 3.785295 1.921600 4.051127 9.723883 1.932036 39 H 5.266434 3.540505 4.941255 11.511519 2.708779 40 H 7.579995 6.050752 5.754949 15.057350 4.726972 41 H 7.570181 5.291773 5.824214 13.974622 4.711950 42 H 6.406090 3.226032 2.152499 12.899491 4.003565 43 H 3.357925 7.320348 8.676688 7.741388 5.825023 44 H 7.101799 2.102375 2.149452 11.917487 4.950433 45 H 4.106824 8.251690 9.880041 5.631647 7.110423 46 H 2.446495 5.834641 7.995809 5.650908 4.848590 47 H 5.843178 9.665310 11.444234 3.491753 8.902307 48 H 4.841946 7.722836 9.882694 3.492726 7.245323 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815138 4.486443 17 C 3.569547 3.636034 1.396256 3.627672 4.915250 18 C 3.672150 4.447709 5.904690 4.275330 2.218617 19 C 4.435577 4.400265 2.450294 4.834191 5.824308 20 C 4.743454 4.800817 2.441057 4.681248 6.168070 21 C 4.895603 2.530991 3.608446 6.110533 5.430698 22 C 3.911013 4.573589 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175026 6.525590 24 C 4.937787 5.573451 7.042369 5.326467 3.582132 25 C 5.633838 3.474828 4.213061 6.560031 6.142633 26 C 6.167805 6.694108 8.331350 6.609496 4.727884 27 C 5.217892 5.847523 7.064499 5.360290 4.119883 28 C 7.359073 7.827560 9.436569 7.682003 5.975010 29 C 6.580025 7.114365 8.334203 6.632687 5.504952 30 C 7.540976 8.016025 9.442837 7.696671 6.304587 31 C 8.915093 9.339622 10.742348 9.001672 7.714766 32 H 1.094368 2.812888 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578808 34 H 2.762367 1.089956 2.830300 4.230587 3.123059 35 H 2.165038 4.183898 3.538284 1.090999 2.743274 36 H 2.170679 4.235195 2.692812 1.093000 3.440828 37 H 2.163039 4.699227 4.008575 1.093030 2.718601 38 H 3.219971 2.409443 2.727480 3.780882 3.745826 39 H 3.760612 3.869852 2.130228 3.643604 4.942689 40 H 5.145525 5.084805 3.426292 5.609413 6.464543 41 H 5.628006 5.708588 3.426351 5.389703 7.026207 42 H 5.085713 2.870560 3.918049 6.386628 5.614997 43 H 4.945182 5.450488 7.189331 5.796374 3.496388 44 H 6.480944 4.457806 5.010257 7.274788 6.979161 45 H 6.355210 6.854024 8.594170 6.924410 4.858816 46 H 4.564460 5.266474 6.225631 4.589162 3.712084 47 H 8.298764 8.720844 10.417315 8.661360 6.871731 48 H 7.043169 7.558917 8.588545 6.955548 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813397 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742931 4.286711 6.824459 4.499863 4.968235 22 C 6.655091 7.289583 1.372928 8.007931 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914909 7.794486 1.469611 9.264963 9.162600 25 C 4.875785 4.315905 7.250872 5.541413 5.041663 26 C 9.121919 9.147795 2.509694 10.487394 10.513594 27 C 8.121927 7.582176 2.480740 9.420571 8.951261 28 C 10.318916 10.143194 3.778383 11.676337 11.521391 29 C 9.442722 8.750446 3.760199 10.724183 10.108915 30 C 10.468100 9.970475 4.270543 11.789291 11.343133 31 C 11.813777 11.188307 5.698898 13.120286 12.550925 32 H 2.736801 3.854842 4.305786 3.967220 4.821431 33 H 4.135536 4.487625 3.626244 5.466239 5.743156 34 H 2.891639 4.124575 4.784502 4.168018 5.118431 35 H 4.549468 3.838844 4.088690 5.567737 4.988300 36 H 3.349521 3.001192 5.341944 4.130799 3.841528 37 H 4.529233 4.629440 4.294590 5.490612 5.573100 38 H 4.015417 2.894843 4.927250 5.069322 4.214409 39 H 3.351799 1.084167 6.605043 3.866798 2.148245 40 H 2.152433 3.866075 8.649936 1.083436 3.410826 41 H 3.842179 2.165465 8.916684 3.400383 1.084119 42 H 3.673999 4.781639 7.097744 4.359205 5.342850 43 H 7.573634 8.328880 2.219606 8.915848 9.582156 44 H 5.761748 4.863840 7.955470 6.322318 5.494443 45 H 9.240559 9.535786 2.743937 10.609834 10.876866 46 H 7.364887 6.628327 2.668007 8.617152 7.984170 47 H 11.247148 11.170541 4.654010 12.613991 12.548044 48 H 9.786543 8.837159 4.627852 11.012300 10.161175 21 22 23 24 25 21 C 0.000000 22 C 6.868439 0.000000 23 C 5.038987 8.845299 0.000000 24 C 7.822944 2.537245 9.798542 0.000000 25 C 2.089115 7.657111 5.589873 7.950198 0.000000 26 C 8.853547 3.024510 11.096595 1.402835 9.053629 27 C 8.005998 3.774762 9.762020 1.402326 7.781979 28 C 9.896812 4.407602 12.201483 2.424255 9.884215 29 C 9.143539 4.956293 10.996046 2.425097 8.729033 30 C 10.032760 5.215389 12.161042 2.801132 9.740336 31 C 11.261577 6.620122 13.431405 4.229507 10.820018 32 H 4.931501 4.210802 4.840130 5.685581 6.023560 33 H 3.201739 3.816637 6.125735 4.655962 3.870455 34 H 2.644476 4.597125 5.108379 6.051347 4.134326 35 H 6.393957 4.864840 5.724121 4.889797 6.514670 36 H 6.129959 5.779642 4.312879 6.390397 6.560405 37 H 6.991925 4.636524 5.929622 5.351356 7.579340 38 H 3.676411 5.657936 5.116608 5.621737 3.139298 39 H 4.675014 7.272091 3.372335 7.416810 4.261142 40 H 5.010710 8.509407 2.162125 9.980687 6.289777 41 H 5.753916 9.428465 2.144576 9.834620 5.507641 42 H 1.081207 6.935632 5.136523 8.211300 3.148889 43 H 7.604441 1.080658 9.816735 2.947155 8.462678 44 H 3.134863 8.476537 6.176532 8.514355 1.081457 45 H 8.991442 2.727281 11.337958 2.164771 9.417813 46 H 7.415042 4.039685 8.860200 2.146300 7.087024 47 H 10.741451 5.067266 13.189922 3.407412 10.788550 48 H 9.482270 5.898443 11.151815 3.408553 8.844497 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805781 6.137792 8.073119 7.516540 8.388708 33 H 5.719161 4.988052 6.826378 6.224587 7.048981 34 H 7.065635 6.527604 8.289629 7.834812 8.634469 35 H 6.234107 4.667633 7.172139 5.855037 7.014122 36 H 7.690379 6.349005 8.747315 7.589220 8.707670 37 H 6.521763 5.527197 7.615081 6.778831 7.731537 38 H 6.934484 5.295543 7.793371 6.371869 7.552332 39 H 8.799673 7.025496 9.687145 8.101296 9.380765 40 H 11.144445 10.244347 12.382254 11.575407 12.584807 41 H 11.211386 9.492070 12.146077 10.571755 11.859490 42 H 9.174051 8.553715 10.297439 9.747081 10.563109 43 H 2.916555 4.321328 4.252449 5.321091 5.296626 44 H 9.616503 8.197266 10.335588 9.023808 10.067143 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367515 3.256689 0.000000 34 H 9.997104 2.600969 1.779444 0.000000 35 H 8.255010 3.058773 4.260366 4.740989 0.000000 36 H 9.985867 2.497485 4.714735 4.522948 1.776257 37 H 9.039123 2.474508 4.855652 4.871220 1.774290 38 H 8.721155 4.031732 2.594626 3.460811 3.484218 39 H 10.529868 4.314590 4.524905 4.583843 3.535027 40 H 13.942532 4.492532 6.144225 4.648251 6.438449 41 H 13.004190 5.801152 6.596393 6.118809 5.549812 42 H 11.838026 4.892098 3.585254 2.543787 6.827017 43 H 6.630689 5.143462 4.655529 5.377450 5.921672 44 H 11.050441 6.955087 4.764701 5.186523 7.109862 45 H 4.579666 6.838753 5.895058 7.064040 6.708860 46 H 4.595678 5.569982 4.530110 6.041186 3.793597 47 H 2.674453 8.951054 7.700172 9.117736 8.197052 48 H 2.674571 8.045494 6.734108 8.373295 6.063008 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816129 0.000000 39 H 3.159285 4.701266 2.408958 0.000000 40 H 4.934316 6.135757 6.047777 4.950143 0.000000 41 H 4.512603 6.280340 4.763755 2.499239 4.299101 42 H 6.393951 7.165529 4.506870 5.345129 4.649770 43 H 6.815476 5.597770 6.651907 8.332615 9.349364 44 H 7.243792 8.325522 3.662888 4.643129 7.105517 45 H 8.009713 6.750273 7.443922 9.299822 11.177999 46 H 5.506963 4.896237 4.412223 6.015819 9.493015 47 H 9.737996 8.537548 8.813802 10.741167 13.281981 48 H 7.827730 7.179669 6.477070 8.082348 11.921170 41 42 43 44 45 41 H 0.000000 42 H 6.218183 0.000000 43 H 10.473690 7.599140 0.000000 44 H 5.769820 4.166138 9.284363 0.000000 45 H 11.646937 9.189578 2.251023 10.062861 0.000000 46 H 8.477674 8.025049 4.793499 7.477831 4.296686 47 H 13.194825 11.094938 4.700245 11.246463 2.452406 48 H 10.519134 10.173788 6.343576 9.022506 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8007225296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1446 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2383 2245. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003224 -0.000002234 2 9 0.000000421 -0.000002392 -0.000000499 3 9 -0.000000324 0.000001441 0.000000276 4 8 -0.000000353 0.000001497 0.000000671 5 7 -0.000000058 -0.000001076 0.000003233 6 7 -0.000000113 -0.000000282 -0.000001552 7 7 -0.000000228 0.000000285 0.000003988 8 7 -0.000000028 -0.000001120 0.000005699 9 7 -0.000000419 0.000002536 -0.000000649 10 6 -0.000000074 0.000000057 0.000000212 11 6 0.000000156 -0.000000393 -0.000001579 12 6 0.000000227 -0.000001398 0.000001474 13 6 -0.000000174 0.000000405 0.000000219 14 6 -0.000000079 0.000001138 -0.000002872 15 6 0.000000280 -0.000001090 -0.000001828 16 6 0.000000240 -0.000000743 -0.000000313 17 6 -0.000000282 0.000002014 0.000000741 18 6 0.000000340 -0.000001204 -0.000001664 19 6 0.000000139 -0.000000513 -0.000000033 20 6 -0.000000383 0.000002436 0.000000554 21 6 0.000000288 -0.000001951 0.000004121 22 6 0.000000546 -0.000002951 -0.000001990 23 6 -0.000000247 0.000001098 0.000000320 24 6 0.000000140 -0.000000443 -0.000001512 25 6 -0.000000278 0.000000344 0.000005361 26 6 0.000000403 -0.000001363 -0.000001696 27 6 -0.000000146 0.000001277 -0.000001102 28 6 0.000000219 -0.000000582 -0.000001591 29 6 -0.000000275 0.000002034 -0.000000776 30 6 -0.000000174 0.000001098 -0.000001034 31 6 -0.000000373 0.000001845 -0.000000767 32 1 0.000000360 -0.000001387 -0.000002131 33 1 0.000000183 -0.000001516 0.000001513 34 1 0.000000444 -0.000002554 0.000000979 35 1 -0.000000280 0.000002098 -0.000002512 36 1 -0.000000148 0.000001607 -0.000002859 37 1 0.000000037 0.000000735 -0.000004199 38 1 -0.000000331 0.000001570 0.000001904 39 1 -0.000000590 0.000003012 0.000000836 40 1 0.000000265 -0.000001503 -0.000000395 41 1 -0.000000705 0.000003660 0.000000883 42 1 0.000000426 -0.000003104 0.000003704 43 1 0.000000808 -0.000003913 -0.000002249 44 1 -0.000000468 0.000001231 0.000006395 45 1 0.000000558 -0.000002687 -0.000002115 46 1 -0.000000331 0.000001955 -0.000000797 47 1 0.000000274 -0.000001326 -0.000001737 48 1 -0.000000584 0.000003341 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000034 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 85 DE= -2.41D-11 DEPred=-1.35D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00028 0.00285 0.00316 0.00402 Eigenvalues --- 0.00560 0.00979 0.01217 0.01437 0.01517 Eigenvalues --- 0.01805 0.01817 0.01882 0.02073 0.02086 Eigenvalues --- 0.02136 0.02141 0.02151 0.02169 0.02184 Eigenvalues --- 0.02195 0.02202 0.02211 0.02221 0.02239 Eigenvalues --- 0.02253 0.02268 0.02277 0.02295 0.02457 Eigenvalues --- 0.02518 0.02654 0.02927 0.03736 0.04175 Eigenvalues --- 0.04854 0.04937 0.05414 0.05579 0.05589 Eigenvalues --- 0.05691 0.05919 0.06314 0.06828 0.06952 Eigenvalues --- 0.07512 0.08142 0.08538 0.09285 0.12180 Eigenvalues --- 0.13386 0.13585 0.15054 0.15690 0.15928 Eigenvalues --- 0.15946 0.15992 0.15997 0.16003 0.16005 Eigenvalues --- 0.16034 0.16082 0.16137 0.16791 0.16991 Eigenvalues --- 0.17832 0.18165 0.19284 0.21589 0.21885 Eigenvalues --- 0.22159 0.22491 0.22823 0.23329 0.23981 Eigenvalues --- 0.24156 0.24396 0.24621 0.24769 0.24986 Eigenvalues --- 0.24999 0.25406 0.25857 0.26449 0.26712 Eigenvalues --- 0.27321 0.28302 0.28823 0.29711 0.30437 Eigenvalues --- 0.31819 0.32797 0.33604 0.34029 0.34449 Eigenvalues --- 0.34500 0.34554 0.34728 0.34853 0.35191 Eigenvalues --- 0.35368 0.35393 0.35411 0.35464 0.35489 Eigenvalues --- 0.35515 0.35612 0.35803 0.35907 0.36032 Eigenvalues --- 0.36278 0.40995 0.41290 0.42331 0.42682 Eigenvalues --- 0.43113 0.43792 0.44722 0.45181 0.45531 Eigenvalues --- 0.45718 0.46883 0.47016 0.47475 0.47688 Eigenvalues --- 0.47946 0.48408 0.48645 0.49053 0.50501 Eigenvalues --- 0.53122 0.54067 0.56288 0.56999 0.61174 Eigenvalues --- 0.61906 0.65624 1.26023 Eigenvalue 1 is 1.36D-07 Eigenvector: D91 D92 D89 D90 D64 1 -0.42041 -0.42004 -0.40115 -0.40077 -0.19203 D66 D63 D65 D68 D67 1 -0.19025 -0.18840 -0.18662 -0.18652 -0.18289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.63410719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85265 0.14735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 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1.85536 A18 1.92021 0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 -0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 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1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 0.00000 -0.00000 0.00000 0.00000 2.10668 A59 2.25430 0.00000 -0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 -0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 -0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 -0.00000 0.00000 0.00000 2.10945 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07199 0.00000 -0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 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0.00001 -0.72972 D7 1.39174 0.00000 0.00000 0.00001 0.00001 1.39175 D8 3.10488 0.00000 0.00000 0.00001 0.00001 3.10489 D9 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D10 -0.98547 0.00000 0.00000 -0.00000 -0.00000 -0.98547 D11 1.10061 0.00000 0.00000 -0.00000 -0.00000 1.10061 D12 -3.12292 0.00000 0.00000 -0.00000 -0.00000 -3.12292 D13 2.11046 0.00000 0.00000 0.00001 0.00001 2.11047 D14 -2.08664 0.00000 0.00000 0.00001 0.00001 -2.08663 D15 -0.02699 0.00000 0.00000 0.00001 0.00001 -0.02698 D16 -0.00542 -0.00000 0.00000 0.00000 0.00000 -0.00542 D17 -3.13960 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10515 -0.00000 -0.00000 -0.00001 -0.00001 -3.10515 D19 0.04386 -0.00000 -0.00000 -0.00001 -0.00001 0.04385 D20 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00734 D21 -3.12282 -0.00000 -0.00000 -0.00000 -0.00000 -3.12282 D22 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D23 -3.13567 0.00000 0.00000 -0.00000 0.00000 -3.13567 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D26 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92268 0.00000 0.00000 0.00001 0.00001 -0.92267 D31 1.24537 0.00000 0.00000 0.00001 0.00001 1.24538 D32 -2.98938 0.00000 0.00000 0.00001 0.00001 -2.98937 D33 -2.99324 0.00000 0.00000 0.00001 0.00001 -2.99323 D34 -0.82519 0.00000 0.00000 0.00001 0.00001 -0.82519 D35 1.22325 0.00000 0.00000 0.00001 0.00001 1.22325 D36 1.17386 -0.00000 0.00000 0.00001 0.00001 1.17387 D37 -2.94128 -0.00000 0.00000 0.00001 0.00001 -2.94127 D38 -0.89284 -0.00000 0.00000 0.00001 0.00001 -0.89283 D39 1.16710 -0.00000 -0.00000 -0.00001 -0.00001 1.16709 D40 -0.91740 0.00000 -0.00000 -0.00001 -0.00001 -0.91741 D41 -3.01838 0.00000 -0.00000 -0.00001 -0.00001 -3.01839 D42 -3.06479 -0.00000 -0.00000 -0.00001 -0.00001 -3.06479 D43 1.13390 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0.00000 0.00000 0.00000 1.06332 D62 -1.02559 0.00000 0.00000 0.00000 0.00000 -1.02558 D63 1.92297 0.00000 0.00000 0.00002 0.00003 1.92299 D64 -1.24651 0.00000 0.00000 0.00003 0.00003 -1.24648 D65 -2.18049 0.00000 0.00000 0.00002 0.00003 -2.18046 D66 0.93322 0.00000 0.00000 0.00003 0.00003 0.93325 D67 -0.11506 0.00000 0.00000 0.00002 0.00002 -0.11504 D68 2.99865 0.00000 0.00000 0.00003 0.00003 2.99867 D69 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D70 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D71 3.13605 0.00000 -0.00000 -0.00000 -0.00000 3.13605 D72 -0.00469 -0.00000 -0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D74 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 0.00000 0.00000 -0.00000 -0.00000 -3.12942 D77 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D78 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D79 0.00212 0.00000 0.00000 -0.00000 0.00000 0.00212 D80 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D81 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 -0.00000 0.00000 0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D86 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -3.07849 -0.00000 -0.00000 -0.00003 -0.00003 -3.07852 D90 0.06355 0.00000 -0.00000 -0.00003 -0.00003 0.06352 D91 0.06510 0.00000 -0.00000 -0.00004 -0.00004 0.06507 D92 -3.07604 0.00000 -0.00000 -0.00003 -0.00003 -3.07608 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D96 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D97 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 0.00000 0.00000 3.13806 D101 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D102 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D103 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00259 D104 -3.13428 -0.00000 -0.00000 -0.00000 -0.00000 -3.13429 D105 3.13916 -0.00000 -0.00000 0.00000 0.00000 3.13916 D106 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D108 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D109 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13554 0.00000 0.00000 0.00000 0.00000 3.13554 D112 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D113 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.280597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702435 2.567311 2 9 0 -3.564851 -1.123677 1.733700 3 9 0 -6.998873 -1.094719 -1.439039 4 8 0 -0.862919 0.286108 -1.253090 5 7 0 -2.130296 2.033803 0.730918 6 7 0 1.549475 -1.022090 0.232257 7 7 0 -1.827190 2.736085 -0.380905 8 7 0 -3.508273 3.733260 0.739122 9 7 0 8.649947 0.932220 -1.676138 10 6 0 -1.553555 -0.210364 -0.135653 11 6 0 -0.885182 -1.562774 0.261396 12 6 0 -1.430478 0.801074 1.026816 13 6 0 -3.029086 -0.453247 -0.475031 14 6 0 -0.803307 -2.512737 -0.934641 15 6 0 0.478631 -1.383568 0.871190 16 6 0 -3.962357 -0.893979 0.463686 17 6 0 -3.506440 -0.242241 -1.770075 18 6 0 2.650069 -0.968159 1.057086 19 6 0 -5.297378 -1.116851 0.171827 20 6 0 -4.837855 -0.452392 -2.114272 21 6 0 -3.134180 2.638724 1.382291 22 6 0 2.402176 -1.305818 2.364552 23 6 0 -5.712302 -0.886651 -1.130992 24 6 0 3.945747 -0.567256 0.491178 25 6 0 -2.683418 3.743214 -0.332736 26 6 0 5.118683 -0.564356 1.260697 27 6 0 4.019797 -0.175252 -0.853205 28 6 0 6.328862 -0.179682 0.709279 29 6 0 5.225090 0.211061 -1.416333 30 6 0 6.388934 0.211509 -0.636079 31 6 0 7.635359 0.608758 -1.209556 32 1 0 -1.527623 -2.010138 1.026103 33 1 0 -0.372788 1.031072 1.179108 34 1 0 -1.846715 0.399869 1.950822 35 1 0 -0.147300 -2.099213 -1.702058 36 1 0 -1.794242 -2.673883 -1.366761 37 1 0 -0.404522 -3.479797 -0.617655 38 1 0 -1.062251 1.240191 -1.313481 39 1 0 -2.799456 0.089395 -2.522145 40 1 0 -5.985153 -1.457697 0.936433 41 1 0 -5.196040 -0.285547 -3.123817 42 1 0 -3.547688 2.257708 2.305788 43 1 0 3.084943 -1.341337 3.201445 44 1 0 -2.703735 4.507548 -1.097544 45 1 0 5.093527 -0.869073 2.301632 46 1 0 3.113770 -0.177614 -1.448562 47 1 0 7.230027 -0.181835 1.313015 48 1 0 5.271488 0.513601 -2.457109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599235 4.267182 6.292153 0.000000 5 N 5.062701 3.610152 6.180567 2.932059 0.000000 6 N 2.560013 5.331133 8.710497 3.120462 4.809143 7 N 5.919211 4.731679 6.522347 2.773610 1.349528 8 N 7.143278 4.958047 6.343347 4.780132 2.187931 9 N 9.346076 12.847373 15.781327 9.544164 11.100498 10 C 3.852412 2.893775 5.668543 1.404324 2.473835 11 C 2.830599 3.088868 6.363000 2.390089 3.834857 12 C 3.660254 2.959712 6.378204 2.405262 1.448075 13 C 5.010167 2.369601 4.135215 2.417499 2.906468 14 C 3.915948 4.083583 6.375754 2.817534 5.020559 15 C 1.747120 4.142610 7.831581 3.016644 4.301697 16 C 5.223993 1.350447 3.589023 3.734493 3.464068 17 C 6.250347 3.613416 3.610179 2.744928 3.650906 18 C 2.535390 6.253576 9.967384 4.387617 5.654206 19 C 6.531339 2.332626 2.343174 4.864473 4.502178 20 C 7.396609 4.108291 2.353407 4.133658 4.648349 21 C 5.944819 3.803240 6.069131 4.199840 1.340895 22 C 1.710663 6.003046 10.143549 5.126637 5.862178 23 C 7.490733 3.588062 1.339197 4.990670 4.982623 24 C 3.975978 7.632991 11.126036 5.185940 6.613719 25 C 7.060973 5.360384 6.576675 4.014082 2.087916 26 C 4.699283 8.714375 12.425982 6.543850 7.718730 27 C 4.971957 8.069601 11.072475 4.920740 6.724062 28 C 6.073623 9.991302 13.530745 7.469241 8.743988 29 C 6.289087 9.432248 12.293529 6.090660 7.876216 30 C 6.761401 10.318741 13.475324 7.278437 8.818544 31 C 8.185797 11.709346 14.734831 8.504513 10.058042 32 H 2.767664 2.331696 6.070379 3.302922 4.099245 33 H 3.265118 3.890987 7.434964 2.590519 2.072481 34 H 3.397852 2.306583 6.345840 3.353482 2.058718 35 H 4.380757 4.943254 6.929808 2.530502 5.189746 36 H 4.785026 3.892435 5.439409 3.105130 5.164833 37 H 3.825854 4.589973 7.060364 3.846550 5.932683 38 H 5.196706 4.597411 6.380521 0.976553 2.439284 39 H 6.458760 4.491057 4.495592 2.323655 3.848496 40 H 6.934625 2.570032 2.608112 5.837135 5.205068 41 H 8.352134 5.192178 2.596815 4.754192 5.444002 42 H 5.850279 3.429482 6.096980 4.874505 2.130574 43 H 2.445817 6.813326 11.103074 6.170662 6.685341 44 H 7.995434 6.361459 7.067547 4.607966 3.129141 45 H 4.430208 8.680718 12.659766 7.032051 7.942131 46 H 4.902779 7.458271 10.154148 4.008405 6.094319 47 H 6.772697 10.844050 14.521321 8.502920 9.636572 48 H 7.112995 9.915868 12.417122 6.255587 8.201276 6 7 8 9 10 6 N 0.000000 7 N 5.089372 0.000000 8 N 6.960681 2.252745 0.000000 9 N 7.607759 10.709900 12.708329 0.000000 10 C 3.228476 2.969273 4.487574 10.382199 0.000000 11 C 2.494142 4.447485 5.929317 10.044786 1.559931 12 C 3.582649 2.425557 3.605234 10.437344 1.545797 13 C 4.667661 3.409583 4.385274 11.822098 1.533415 14 C 3.019812 5.376346 7.009337 10.088685 2.549937 15 C 1.298310 4.884270 6.488049 8.866914 2.553415 16 C 5.518176 4.295304 4.657617 12.922232 2.574658 17 C 5.493612 3.690542 4.701136 12.213351 2.546784 18 C 1.376430 5.986242 7.754329 6.861523 4.434787 19 C 6.847775 5.214675 5.200605 14.217649 3.864255 20 C 6.828524 4.715406 5.237302 13.565763 3.841892 21 C 6.054813 2.196944 1.323488 12.293568 3.594416 22 C 2.313933 6.462357 7.935222 7.769854 4.806128 23 C 7.389871 5.364787 5.449647 14.487225 4.329346 24 C 2.452761 6.708159 8.609200 5.392141 5.546406 25 C 6.398806 1.322783 1.352540 11.753790 4.116577 26 C 3.742520 7.863391 9.652249 4.830586 6.825970 27 C 2.828047 6.548756 8.630400 4.831357 5.619463 28 C 4.876447 8.729913 10.586842 3.509128 7.927632 29 C 4.212915 7.561912 9.660409 3.509589 6.911424 30 C 5.069136 8.599029 10.594745 2.591009 7.969413 31 C 6.463472 9.734064 11.736285 1.162633 9.287646 32 H 3.327906 4.959440 6.082101 10.933550 2.142321 33 H 2.967675 2.730567 4.162532 9.464246 2.159623 34 H 4.063193 3.300793 3.916693 11.118370 2.193560 35 H 2.789411 5.286547 7.160533 9.304935 2.828238 36 H 4.057798 5.499159 6.958745 11.053542 2.764505 37 H 3.252811 6.381005 7.968833 10.127670 3.498828 38 H 3.785278 1.921595 4.051122 9.723845 1.932037 39 H 5.266434 3.540505 4.941258 11.511513 2.708776 40 H 7.579989 6.050772 5.754989 15.057337 4.726972 41 H 7.570184 5.291784 5.824231 13.974623 4.711949 42 H 6.406065 3.226031 2.152498 12.899417 4.003570 43 H 3.357925 7.320359 8.676696 7.741392 5.825032 44 H 7.101764 2.102376 2.149452 11.917376 4.950438 45 H 4.106828 8.251636 9.879973 5.631646 7.110412 46 H 2.446489 5.834605 7.995771 5.650910 4.848580 47 H 5.843179 9.665237 11.444143 3.491752 8.902290 48 H 4.841943 7.722777 9.882625 3.492728 7.245308 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901539 3.067056 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155506 3.098504 1.395145 3.815141 4.486440 17 C 3.569548 3.636031 1.396255 3.627676 4.915252 18 C 3.672151 4.447692 5.904686 4.275336 2.218617 19 C 4.435576 4.400267 2.450294 4.834195 5.824305 20 C 4.743455 4.800816 2.441057 4.681253 6.168071 21 C 4.895609 2.530992 3.608459 6.110540 5.430697 22 C 3.911013 4.573595 6.187788 4.755675 2.436432 23 C 5.069218 5.083165 2.796028 5.175031 6.525590 24 C 4.937787 5.573422 7.042362 5.326479 3.582132 25 C 5.633840 3.474828 4.213078 6.560033 6.142629 26 C 6.167807 6.694073 8.331341 6.609513 4.727886 27 C 5.217890 5.847495 7.064492 5.360298 4.119881 28 C 7.359074 7.827520 9.436558 7.682021 5.975010 29 C 6.580023 7.114330 8.334194 6.632698 5.504950 30 C 7.540976 8.015986 9.442825 7.696687 6.304586 31 C 8.915093 9.339580 10.742336 9.001688 7.714766 32 H 1.094368 2.812890 2.632813 2.149826 2.107521 33 H 2.798711 1.093070 3.463424 4.148718 2.578801 34 H 2.762368 1.089956 2.830295 4.230588 3.123058 35 H 2.165038 4.183894 3.538290 1.090999 2.743273 36 H 2.170679 4.235194 2.692814 1.093000 3.440827 37 H 2.163040 4.699226 4.008576 1.093030 2.718602 38 H 3.219970 2.409441 2.727485 3.780879 3.745827 39 H 3.760612 3.869847 2.130227 3.643608 4.942692 40 H 5.145524 5.084808 3.426292 5.609417 6.464539 41 H 5.628007 5.708586 3.426351 5.389710 7.026210 42 H 5.085721 2.870562 3.918058 6.386638 5.614998 43 H 4.945181 5.450501 7.189335 5.796367 3.496388 44 H 6.480946 4.457807 5.010276 7.274790 6.979156 45 H 6.355214 6.853991 8.594162 6.924431 4.858820 46 H 4.564455 5.266453 6.225626 4.589162 3.712079 47 H 8.298766 8.720801 10.417302 8.661380 6.871733 48 H 7.043166 7.558884 8.588536 6.955556 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639413 6.813398 0.000000 19 C 1.384606 2.782693 7.997981 0.000000 20 C 2.758145 1.391151 8.148161 2.424647 0.000000 21 C 3.742954 4.286717 6.824434 4.499888 4.968245 22 C 6.655088 7.289587 1.372928 8.007926 8.556065 23 C 2.367564 2.385271 8.644280 1.386539 1.385670 24 C 7.914899 7.794485 1.469611 9.264955 9.162600 25 C 4.875811 4.315920 7.250843 5.541444 5.041685 26 C 9.121906 9.147791 2.509695 10.487383 10.513591 27 C 8.121918 7.582175 2.480740 9.420565 8.951262 28 C 10.318901 10.143188 3.778384 11.676325 11.521387 29 C 9.442711 8.750442 3.760199 10.724175 10.108915 30 C 10.468086 9.970470 4.270543 11.789281 11.343131 31 C 11.813762 11.188301 5.698899 13.120275 12.550921 32 H 2.736797 3.854839 4.305785 3.967216 4.821428 33 H 4.135536 4.487626 3.626220 5.466240 5.743157 34 H 2.891636 4.124568 4.784489 4.168013 5.118423 35 H 4.549473 3.838853 4.088696 5.567745 4.988311 36 H 3.349526 3.001194 5.341950 4.130806 3.841533 37 H 4.529233 4.629442 4.294602 5.490613 5.573104 38 H 4.015423 2.894848 4.927242 5.069328 4.214415 39 H 3.351798 1.084167 6.605047 3.866797 2.148246 40 H 2.152433 3.866075 8.649928 1.083436 3.410826 41 H 3.842179 2.165465 8.916688 3.400383 1.084119 42 H 3.674019 4.781642 7.097722 4.359226 5.342856 43 H 7.573631 8.328886 2.219606 8.915844 9.582160 44 H 5.761776 4.863859 7.955439 6.322353 5.494471 45 H 9.240547 9.535782 2.743939 10.609824 10.876864 46 H 7.364880 6.628328 2.668006 8.617148 7.984173 47 H 11.247132 11.170533 4.654011 12.613977 12.548038 48 H 9.786532 8.837156 4.627852 11.012293 10.161175 21 22 23 24 25 21 C 0.000000 22 C 6.868442 0.000000 23 C 5.039005 8.845298 0.000000 24 C 7.822900 2.537246 9.798539 0.000000 25 C 2.089115 7.657112 5.589902 7.950146 0.000000 26 C 8.853488 3.024512 11.096589 1.402835 9.053561 27 C 8.005953 3.774763 9.762019 1.402326 7.781925 28 C 9.896743 4.407604 12.201476 2.424255 9.884133 29 C 9.143481 4.956295 10.996043 2.425097 8.728963 30 C 10.032691 5.215392 12.161037 2.801133 9.740253 31 C 11.261501 6.620125 13.431399 4.229508 10.819925 32 H 4.931513 4.210800 4.840126 5.685581 6.023568 33 H 3.201737 3.816642 6.125736 4.655926 3.870452 34 H 2.644478 4.597132 5.108373 6.051323 4.134328 35 H 6.393959 4.864835 5.724131 4.889807 6.514667 36 H 6.129969 5.779639 4.312886 6.390407 6.560410 37 H 6.991932 4.636518 5.929625 5.351379 7.579343 38 H 3.676407 5.657946 5.116614 5.621718 3.139294 39 H 4.675012 7.272098 3.372335 7.416811 4.261147 40 H 5.010739 8.509400 2.162125 9.980677 6.289811 41 H 5.753924 9.428469 2.144576 9.834624 5.507660 42 H 1.081207 6.935637 5.136536 8.211260 3.148889 43 H 7.604453 1.080658 9.816734 2.947156 8.462688 44 H 3.134863 8.476536 6.176567 8.514299 1.081457 45 H 8.991384 2.727283 11.337952 2.164771 9.417747 46 H 7.415010 4.039685 8.860200 2.146299 7.086984 47 H 10.741375 5.067268 13.189913 3.407412 10.788461 48 H 9.482214 5.898444 11.151813 3.408553 8.844426 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789100 1.385310 2.426770 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716712 2.451632 2.451594 1.428376 32 H 6.805784 6.137790 8.073122 7.516538 8.388709 33 H 5.719117 4.988017 6.826329 6.224546 7.048934 34 H 7.065605 6.527580 8.289594 7.834782 8.634434 35 H 6.234122 4.667641 7.172155 5.855047 7.014136 36 H 7.690395 6.349011 8.747331 7.589228 8.707684 37 H 6.521794 5.527214 7.615114 6.778853 7.731567 38 H 6.934459 5.295521 7.793340 6.371841 7.552299 39 H 8.799671 7.025497 9.687140 8.101295 9.380761 40 H 11.144433 10.244339 12.382240 11.575397 12.584795 41 H 11.211387 9.492075 12.146077 10.571758 11.859491 42 H 9.173998 8.553675 10.297375 9.747029 10.563047 43 H 2.916557 4.321330 4.252451 5.321094 5.296629 44 H 9.616430 8.197207 10.335499 9.023730 10.067052 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392540 1.084131 3.872092 2.147040 3.396799 47 H 2.146353 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147965 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367465 3.256688 0.000000 34 H 9.997067 2.600973 1.779444 0.000000 35 H 8.255025 3.058772 4.260358 4.740987 0.000000 36 H 9.985881 2.497487 4.714730 4.522949 1.776257 37 H 9.039155 2.474508 4.855647 4.871222 1.774290 38 H 8.721120 4.031732 2.594627 3.460809 3.484214 39 H 10.529862 4.314587 4.524903 4.583835 3.535036 40 H 13.942519 4.492528 6.144225 4.648247 6.438455 41 H 13.004190 5.801149 6.596394 6.118801 5.549825 42 H 11.837956 4.892113 3.585252 2.543791 6.827022 43 H 6.630693 5.143459 4.655542 5.377463 5.921665 44 H 11.050338 6.955095 4.764698 5.186525 7.109858 45 H 4.579666 6.838759 5.895015 7.064010 6.708878 46 H 4.595680 5.569976 4.530084 6.041168 3.793597 47 H 2.674453 8.951058 7.700121 9.117698 8.197070 48 H 2.674571 8.045491 6.734069 8.373267 6.063015 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982289 4.816126 0.000000 39 H 3.159284 4.701269 2.408959 0.000000 40 H 4.934323 6.135757 6.047783 4.950143 0.000000 41 H 4.512607 6.280344 4.763759 2.499240 4.299101 42 H 6.393964 7.165541 4.506866 5.345125 4.649796 43 H 6.815470 5.597758 6.651922 8.332624 9.349356 44 H 7.243798 8.325524 3.662884 4.643137 7.105555 45 H 8.009732 6.750308 7.443899 9.299821 11.177987 46 H 5.506963 4.896244 4.412207 6.015823 9.493009 47 H 9.738015 8.537586 8.813768 10.741162 13.281966 48 H 7.827736 7.179687 6.477041 8.082346 11.921162 41 42 43 44 45 41 H 0.000000 42 H 6.218185 0.000000 43 H 10.473696 7.599152 0.000000 44 H 5.769846 4.166138 9.284371 0.000000 45 H 11.646939 9.189525 2.251023 10.062790 0.000000 46 H 8.477681 8.025021 4.793501 7.477789 4.296686 47 H 13.194823 11.094868 4.700248 11.246365 2.452405 48 H 10.519138 10.173738 6.343579 9.022428 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480058 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758341 0.0624463 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8008249971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1632 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1445 721. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000855 -0.000003317 -0.000002080 2 9 0.000000444 -0.000002322 -0.000000648 3 9 -0.000000269 0.000001441 0.000000273 4 8 0.000000139 0.000001503 0.000000673 5 7 0.000000234 -0.000000806 0.000002752 6 7 0.000000326 -0.000000191 -0.000001815 7 7 -0.000000317 0.000000393 0.000003929 8 7 -0.000000431 -0.000000845 0.000005620 9 7 -0.000000113 0.000002624 -0.000000853 10 6 -0.000000310 0.000000213 0.000000148 11 6 0.000000115 -0.000000616 -0.000001707 12 6 0.000000235 -0.000001514 0.000001638 13 6 0.000000059 0.000000421 0.000000527 14 6 -0.000000103 0.000001167 -0.000002857 15 6 -0.000000059 -0.000000989 -0.000001505 16 6 0.000000026 -0.000000892 0.000000047 17 6 -0.000000568 0.000002078 0.000000330 18 6 0.000000409 -0.000001466 -0.000001607 19 6 0.000000109 -0.000000514 -0.000000084 20 6 -0.000000464 0.000002438 0.000000571 21 6 0.000000112 -0.000002151 0.000004391 22 6 0.000000559 -0.000002659 -0.000002240 23 6 -0.000000126 0.000001131 0.000000301 24 6 0.000000021 -0.000000483 -0.000001434 25 6 0.000000094 -0.000000025 0.000005484 26 6 0.000000295 -0.000001468 -0.000001532 27 6 -0.000000119 0.000001299 -0.000001041 28 6 0.000000445 -0.000000607 -0.000001408 29 6 -0.000000438 0.000002090 -0.000001086 30 6 -0.000000151 0.000001111 -0.000001141 31 6 -0.000000823 0.000001706 -0.000000443 32 1 0.000000322 -0.000001364 -0.000002175 33 1 0.000000186 -0.000001543 0.000001508 34 1 0.000000427 -0.000002522 0.000001035 35 1 -0.000000250 0.000002059 -0.000002593 36 1 -0.000000113 0.000001590 -0.000002850 37 1 0.000000031 0.000000767 -0.000004185 38 1 -0.000000417 0.000001619 0.000001905 39 1 -0.000000687 0.000002996 0.000000783 40 1 0.000000271 -0.000001508 -0.000000379 41 1 -0.000000649 0.000003666 0.000000896 42 1 0.000000440 -0.000003151 0.000003805 43 1 0.000000738 -0.000003920 -0.000002213 44 1 -0.000000464 0.000001186 0.000006414 45 1 0.000000546 -0.000002618 -0.000002216 46 1 -0.000000199 0.000002009 -0.000000855 47 1 0.000000255 -0.000001349 -0.000001668 48 1 -0.000000623 0.000003334 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000095 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 86 DE= -8.19D-12 DEPred=-6.28D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00103 0.00275 0.00322 0.00473 Eigenvalues --- 0.00552 0.00984 0.01197 0.01431 0.01515 Eigenvalues --- 0.01789 0.01815 0.01880 0.02073 0.02083 Eigenvalues --- 0.02136 0.02142 0.02149 0.02169 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02222 0.02239 Eigenvalues --- 0.02251 0.02268 0.02277 0.02296 0.02452 Eigenvalues --- 0.02518 0.02685 0.02909 0.03855 0.04620 Eigenvalues --- 0.04876 0.04941 0.05335 0.05592 0.05595 Eigenvalues --- 0.05692 0.05907 0.06365 0.06827 0.07104 Eigenvalues --- 0.07463 0.08105 0.08556 0.09271 0.12260 Eigenvalues --- 0.13290 0.14023 0.14866 0.15714 0.15912 Eigenvalues --- 0.15931 0.15994 0.15998 0.16003 0.16014 Eigenvalues --- 0.16031 0.16081 0.16138 0.16674 0.16867 Eigenvalues --- 0.17922 0.18265 0.19132 0.21378 0.21991 Eigenvalues --- 0.22445 0.22489 0.22784 0.23393 0.23977 Eigenvalues --- 0.24122 0.24349 0.24551 0.24830 0.24976 Eigenvalues --- 0.25007 0.25434 0.25869 0.26405 0.26855 Eigenvalues --- 0.27192 0.28322 0.29050 0.29805 0.30476 Eigenvalues --- 0.32017 0.32645 0.33668 0.34047 0.34451 Eigenvalues --- 0.34502 0.34550 0.34737 0.34851 0.35178 Eigenvalues --- 0.35367 0.35397 0.35413 0.35444 0.35477 Eigenvalues --- 0.35506 0.35609 0.35777 0.35882 0.36039 Eigenvalues --- 0.36288 0.40865 0.41414 0.42595 0.42631 Eigenvalues --- 0.43132 0.43710 0.44432 0.44942 0.45533 Eigenvalues --- 0.46027 0.46984 0.47043 0.47508 0.47682 Eigenvalues --- 0.47877 0.48370 0.48505 0.49090 0.50463 Eigenvalues --- 0.53112 0.54210 0.56227 0.57103 0.61228 Eigenvalues --- 0.61904 0.65589 1.26489 Eigenvalue 1 is 8.83D-08 Eigenvector: D92 D91 D90 D89 D66 1 -0.49827 -0.49591 -0.46444 -0.46208 0.07704 D68 D65 D67 D64 D63 1 0.07401 0.07318 0.07015 0.06983 0.06597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.41366411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05483 0.94517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 0.00000 2.65379 R6 1.84542 0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 -0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 0.00000 0.00000 -0.00000 0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 -0.00000 0.00000 2.65097 R41 2.65001 0.00000 0.00000 -0.00000 0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 0.00000 -0.00000 1.79140 A9 1.87373 -0.00000 -0.00000 0.00000 0.00000 1.87373 A10 1.90489 -0.00000 -0.00000 0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 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1.98255 -0.00000 -0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 -0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08242 A40 2.04279 0.00000 0.00000 -0.00000 0.00000 2.04279 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 0.00000 0.00000 2.13395 A43 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 A44 2.09287 -0.00000 -0.00000 -0.00000 -0.00000 2.09286 A45 2.00058 0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A47 2.20557 -0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 A49 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 -0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A54 1.92691 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.317705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702458 2.567308 2 9 0 -3.564845 -1.123626 1.733717 3 9 0 -6.998882 -1.094713 -1.439007 4 8 0 -0.862919 0.286082 -1.253113 5 7 0 -2.130278 2.033805 0.730890 6 7 0 1.549471 -1.022094 0.232258 7 7 0 -1.827198 2.736069 -0.380953 8 7 0 -3.508251 3.733265 0.739100 9 7 0 8.649936 0.932275 -1.676106 10 6 0 -1.553552 -0.210371 -0.135666 11 6 0 -0.885186 -1.562781 0.261396 12 6 0 -1.430457 0.801078 1.026791 13 6 0 -3.029086 -0.453249 -0.475031 14 6 0 -0.803313 -2.512758 -0.934630 15 6 0 0.478628 -1.383577 0.871190 16 6 0 -3.962356 -0.893953 0.463700 17 6 0 -3.506445 -0.242268 -1.770077 18 6 0 2.650066 -0.968170 1.057087 19 6 0 -5.297379 -1.116822 0.171851 20 6 0 -4.837862 -0.452417 -2.114265 21 6 0 -3.134145 2.638738 1.382276 22 6 0 2.402174 -1.305839 2.364551 23 6 0 -5.712308 -0.886648 -1.130970 24 6 0 3.945743 -0.567258 0.491184 25 6 0 -2.683422 3.743201 -0.332778 26 6 0 5.118692 -0.564436 1.260683 27 6 0 4.019778 -0.175164 -0.853174 28 6 0 6.328869 -0.179747 0.709271 29 6 0 5.225069 0.211164 -1.416296 30 6 0 6.388926 0.211536 -0.636061 31 6 0 7.635349 0.608801 -1.209530 32 1 0 -1.527630 -2.010133 1.026106 33 1 0 -0.372764 1.031075 1.179065 34 1 0 -1.846682 0.399885 1.950807 35 1 0 -0.147301 -2.099247 -1.702050 36 1 0 -1.794248 -2.673902 -1.366752 37 1 0 -0.404537 -3.479817 -0.617631 38 1 0 -1.062256 1.240164 -1.313520 39 1 0 -2.799463 0.089345 -2.522160 40 1 0 -5.985154 -1.457646 0.936468 41 1 0 -5.196050 -0.285592 -3.123812 42 1 0 -3.547630 2.257737 2.305790 43 1 0 3.084940 -1.341357 3.201445 44 1 0 -2.703756 4.507522 -1.097598 45 1 0 5.093548 -0.869231 2.301596 46 1 0 3.113741 -0.177467 -1.448516 47 1 0 7.230045 -0.181963 1.312991 48 1 0 5.271455 0.513775 -2.457051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744896 4.675427 0.000000 4 O 4.599251 4.267181 6.292154 0.000000 5 N 5.062718 3.610127 6.180565 2.932064 0.000000 6 N 2.560014 5.331128 8.710496 3.120461 4.809127 7 N 5.919241 4.731648 6.522322 2.773613 1.349528 8 N 7.143291 4.958009 6.343345 4.780143 2.187931 9 N 9.346073 12.847354 15.781331 9.544155 11.100451 10 C 3.852422 2.893774 5.668543 1.404324 2.473835 11 C 2.830599 3.088877 6.362998 2.390090 3.834855 12 C 3.660269 2.959703 6.378208 2.405262 1.448075 13 C 5.010170 2.369601 4.135215 2.417499 2.906465 14 C 3.915937 4.083604 6.375760 2.817533 5.020560 15 C 1.747120 4.142608 7.831578 3.016650 4.301695 16 C 5.223992 1.350447 3.589023 3.734493 3.464054 17 C 6.250348 3.613416 3.610179 2.744929 3.650915 18 C 2.535390 6.253568 9.967382 4.387623 5.654197 19 C 6.531334 2.332626 2.343174 4.864473 4.502167 20 C 7.396606 4.108291 2.353407 4.133659 4.648356 21 C 5.944825 3.803209 6.069142 4.199849 1.340895 22 C 1.710662 6.003039 10.143544 5.126650 5.862183 23 C 7.490729 3.588062 1.339197 4.990671 4.982621 24 C 3.975977 7.632979 11.126036 5.185942 6.613699 25 C 7.060998 5.360346 6.576652 4.014090 2.087916 26 C 4.699282 8.714372 12.425986 6.543869 7.718750 27 C 4.971956 8.069578 11.072472 4.920714 6.723986 28 C 6.073622 9.991295 13.530751 7.469255 8.743995 29 C 6.289086 9.432223 12.293528 6.090636 7.876138 30 C 6.761399 10.318724 13.475326 7.278432 8.818506 31 C 8.185794 11.709327 14.734834 8.504505 10.057998 32 H 2.767662 2.331706 6.070368 3.302921 4.099241 33 H 3.265149 3.890985 7.434966 2.590513 2.072482 34 H 3.397852 2.306578 6.345852 3.353482 2.058718 35 H 4.380748 4.943273 6.929823 2.530505 5.189751 36 H 4.785018 3.892464 5.439419 3.105124 5.164835 37 H 3.825834 4.589992 7.060366 3.846550 5.932682 38 H 5.196731 4.597402 6.380512 0.976553 2.439292 39 H 6.458765 4.491057 4.495591 2.323658 3.848514 40 H 6.934619 2.570033 2.608111 5.837135 5.205052 41 H 8.352131 5.192178 2.596815 4.754193 5.444013 42 H 5.850270 3.429457 6.097012 4.874513 2.130573 43 H 2.445817 6.813316 11.103067 6.170675 6.685347 44 H 7.995464 6.361419 7.067510 4.607973 3.129141 45 H 4.430206 8.680724 12.659771 7.032083 7.942190 46 H 4.902778 7.458239 10.154141 4.008352 6.094199 47 H 6.772695 10.844049 14.521328 8.502942 9.636602 48 H 7.112994 9.915837 12.417118 6.255546 8.201165 6 7 8 9 10 6 N 0.000000 7 N 5.089372 0.000000 8 N 6.960667 2.252745 0.000000 9 N 7.607760 10.709875 12.708276 0.000000 10 C 3.228469 2.969269 4.487576 10.382184 0.000000 11 C 2.494143 4.447484 5.929315 10.044788 1.559931 12 C 3.582627 2.425559 3.605234 10.437298 1.545798 13 C 4.667658 3.409565 4.385272 11.822090 1.533415 14 C 3.019818 5.376344 7.009341 10.088705 2.549938 15 C 1.298310 4.884279 6.488046 8.866914 2.553415 16 C 5.518173 4.295276 4.657596 12.922221 2.574658 17 C 5.493611 3.690532 4.701153 12.213352 2.546784 18 C 1.376430 5.986254 7.754320 6.861522 4.434785 19 C 6.847772 5.214644 5.200586 14.217642 3.864255 20 C 6.828523 4.715391 5.237317 13.565768 3.841892 21 C 6.054791 2.196944 1.323488 12.293506 3.594420 22 C 2.313934 6.462384 7.935225 7.769852 4.806132 23 C 7.389870 5.364763 5.449644 14.487226 4.329346 24 C 2.452761 6.708162 8.609181 5.392140 5.546400 25 C 6.398804 1.322783 1.352540 11.753758 4.116575 26 C 3.742519 7.863440 9.652276 4.830586 6.825979 27 C 2.828050 6.548694 8.630318 4.831356 5.619436 28 C 4.876447 8.729949 10.586855 3.509127 7.927636 29 C 4.212917 7.561849 9.660322 3.509589 6.911397 30 C 5.069136 8.599014 10.594704 2.591009 7.969401 31 C 6.463472 9.734043 11.736237 1.162633 9.287632 32 H 3.327908 4.959435 6.082093 10.933553 2.142319 33 H 2.967648 2.730575 4.162533 9.464189 2.159622 34 H 4.063163 3.300794 3.916691 11.118315 2.193561 35 H 2.789416 5.286552 7.160545 9.304954 2.828242 36 H 4.057803 5.499152 6.958751 11.053560 2.764506 37 H 3.252824 6.381004 7.968834 10.127704 3.498828 38 H 3.785281 1.921600 4.051135 9.723833 1.932036 39 H 5.266435 3.540510 4.941290 11.511519 2.708778 40 H 7.579987 6.050739 5.754959 15.057328 4.726973 41 H 7.570184 5.291774 5.824257 13.974633 4.711949 42 H 6.406033 3.226031 2.152499 12.899339 4.003575 43 H 3.357926 7.320388 8.676699 7.741388 5.825036 44 H 7.101768 2.102375 2.149452 11.917357 4.950434 45 H 4.106824 8.251725 9.880046 5.631646 7.110434 46 H 2.446494 5.834489 7.995641 5.650910 4.848533 47 H 5.843177 9.665299 11.444185 3.491751 8.902302 48 H 4.841946 7.722671 9.882497 3.492728 7.245270 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.523825 2.526741 0.000000 14 C 1.529587 3.901537 3.067063 0.000000 15 C 1.504644 2.905433 3.870644 2.485842 0.000000 16 C 3.155509 3.098502 1.395145 3.815155 4.486438 17 C 3.569542 3.636038 1.396255 3.627673 4.915250 18 C 3.672151 4.447677 5.904684 4.275338 2.218617 19 C 4.435578 4.400267 2.450294 4.834208 5.824302 20 C 4.743450 4.800822 2.441057 4.681253 6.168069 21 C 4.895606 2.530991 3.608464 6.110544 5.430687 22 C 3.911013 4.573595 6.187788 4.755670 2.436432 23 C 5.069216 5.083169 2.796028 5.175038 6.525587 24 C 4.937788 5.573397 7.042359 5.326486 3.582132 25 C 5.633839 3.474829 4.213064 6.560035 6.142635 26 C 6.167805 6.694079 8.331348 6.609501 4.727884 27 C 5.217894 5.847426 7.064475 5.360335 4.119883 28 C 7.359074 7.827515 9.436562 7.682016 5.975010 29 C 6.580027 7.114261 8.334177 6.632733 5.504952 30 C 7.540977 8.015946 9.442818 7.696702 6.304586 31 C 8.915094 9.339537 10.742328 9.001706 7.714766 32 H 1.094368 2.812891 2.632807 2.149826 2.107521 33 H 2.798711 1.093070 3.463423 4.148715 2.578799 34 H 2.762362 1.089956 2.830302 4.230586 3.123040 35 H 2.165038 4.183893 3.538301 1.090999 2.743271 36 H 2.170679 4.235196 2.692822 1.093000 3.440827 37 H 2.163039 4.699224 4.008579 1.093030 2.718601 38 H 3.219971 2.409445 2.727478 3.780877 3.745838 39 H 3.760606 3.869857 2.130228 3.643598 4.942692 40 H 5.145528 5.084806 3.426293 5.609434 6.464537 41 H 5.628000 5.708594 3.426351 5.389705 7.026207 42 H 5.085716 2.870559 3.918073 6.386643 5.614980 43 H 4.945181 5.450501 7.189334 5.796361 3.496388 44 H 6.480945 4.457807 5.010257 7.274790 6.979166 45 H 6.355209 6.854028 8.594177 6.924399 4.858816 46 H 4.564462 5.266350 6.225597 4.589224 3.712083 47 H 8.298764 8.720813 10.417312 8.661365 6.871731 48 H 7.043172 7.558792 8.588511 6.955608 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639408 6.813399 0.000000 19 C 1.384606 2.782693 7.997976 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742943 4.286740 6.824415 4.499882 4.968268 22 C 6.655083 7.289589 1.372928 8.007920 8.556065 23 C 2.367564 2.385271 8.644278 1.386539 1.385670 24 C 7.914893 7.794487 1.469611 9.264951 9.162602 25 C 4.875781 4.315919 7.250851 5.541412 5.041678 26 C 9.121908 9.147802 2.509695 10.487384 10.513600 27 C 8.121901 7.582166 2.480740 9.420553 8.951257 28 C 10.318901 10.143198 3.778383 11.676326 11.521397 29 C 9.442693 8.750434 3.760199 10.724164 10.108912 30 C 10.468076 9.970471 4.270542 11.789274 11.343134 31 C 11.813752 11.188301 5.698898 13.120268 12.550925 32 H 2.736796 3.854827 4.305786 3.967211 4.821415 33 H 4.135536 4.487627 3.626205 5.466240 5.743159 34 H 2.891640 4.124580 4.784459 4.168021 5.118436 35 H 4.549490 3.838860 4.088696 5.567763 4.988320 36 H 3.349548 3.001188 5.341951 4.130827 3.841531 37 H 4.529244 4.629437 4.294607 5.490623 5.573099 38 H 4.015414 2.894842 4.927256 5.069318 4.214407 39 H 3.351799 1.084167 6.605052 3.866797 2.148245 40 H 2.152434 3.866075 8.649923 1.083436 3.410826 41 H 3.842179 2.165465 8.916690 3.400383 1.084119 42 H 3.674022 4.781675 7.097687 4.359238 5.342894 43 H 7.573625 8.328888 2.219606 8.915836 9.582159 44 H 5.761741 4.863851 7.955457 6.322312 5.494453 45 H 9.240556 9.535799 2.743938 10.609829 10.876877 46 H 7.364854 6.628307 2.668006 8.617130 7.984160 47 H 11.247136 11.170548 4.654011 12.613981 12.548052 48 H 9.786509 8.837141 4.627852 11.012277 10.161168 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.039016 8.845294 0.000000 24 C 7.822869 2.537245 9.798538 0.000000 25 C 2.089115 7.657133 5.589880 7.950145 0.000000 26 C 8.853498 3.024512 11.096594 1.402835 9.053609 27 C 8.005867 3.774761 9.762012 1.402326 7.781856 28 C 9.896739 4.407603 12.201481 2.424256 9.884168 29 C 9.143391 4.956293 10.996037 2.425097 8.728891 30 C 10.032641 5.215389 12.161037 2.801132 9.740233 31 C 11.261443 6.620122 13.431399 4.229507 10.819898 32 H 4.931506 4.210799 4.840117 5.685583 6.023560 33 H 3.201734 3.816651 6.125738 4.655894 3.870457 34 H 2.644476 4.597114 5.108384 6.051285 4.134327 35 H 6.393968 4.864830 5.724146 4.889814 6.514677 36 H 6.129978 5.779635 4.312896 6.390413 6.560407 37 H 6.991932 4.636509 5.929628 5.351393 7.579343 38 H 3.676419 5.657969 5.116605 5.621724 3.139304 39 H 4.675044 7.272105 3.372334 7.416817 4.261164 40 H 5.010724 8.509392 2.162125 9.980671 6.289772 41 H 5.753954 9.428469 2.144576 9.834628 5.507662 42 H 1.081207 6.935611 5.136565 8.211213 3.148889 43 H 7.604443 1.080658 9.816729 2.947155 8.462710 44 H 3.134863 8.476566 6.176534 8.514309 1.081457 45 H 8.991436 2.727284 11.337960 2.164771 9.417840 46 H 7.414883 4.039682 8.860187 2.146299 7.086862 47 H 10.741396 5.067268 13.189922 3.407412 10.788526 48 H 9.482090 5.898442 11.151804 3.408553 8.844309 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451631 2.451594 1.428375 32 H 6.805782 6.137796 8.073121 7.516544 8.388711 33 H 5.719126 4.987929 6.826323 6.224459 7.048885 34 H 7.065594 6.527506 8.289573 7.834709 8.634384 35 H 6.234109 4.667679 7.172149 5.855085 7.014151 36 H 7.690384 6.349043 8.747326 7.589261 8.707698 37 H 6.521776 5.527275 7.615109 6.778913 7.731595 38 H 6.934494 5.295483 7.793366 6.371802 7.552293 39 H 8.799688 7.025491 9.687156 8.101290 9.380767 40 H 11.144431 10.244328 12.382238 11.575385 12.584788 41 H 11.211398 9.492074 12.146089 10.571760 11.859498 42 H 9.173987 8.553579 10.297351 9.746929 10.562981 43 H 2.916558 4.321326 4.252451 5.321090 5.296626 44 H 9.616493 8.197146 10.335550 9.023665 10.067044 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392540 1.084131 3.872092 2.147040 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788619 0.000000 33 H 8.367411 3.256695 0.000000 34 H 9.997013 2.600972 1.779444 0.000000 35 H 8.255043 3.058772 4.260350 4.740984 0.000000 36 H 9.985898 2.497487 4.714728 4.522955 1.776257 37 H 9.039187 2.474506 4.855644 4.871216 1.774291 38 H 8.721109 4.031731 2.594628 3.460813 3.484217 39 H 10.529868 4.314575 4.524908 4.583848 3.535036 40 H 13.942511 4.492527 6.144226 4.648254 6.438476 41 H 13.004199 5.801134 6.596397 6.118816 5.549830 42 H 11.837883 4.892106 3.585245 2.543786 6.827029 43 H 6.630689 5.143458 4.655553 5.377445 5.921659 44 H 11.050323 6.955086 4.764704 5.186524 7.109869 45 H 4.579665 6.838752 5.895066 7.064028 6.708846 46 H 4.595679 5.569986 4.529953 6.041070 3.793667 47 H 2.674452 8.951055 7.700136 9.117692 8.197053 48 H 2.674571 8.045499 6.733955 8.373175 6.063071 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982281 4.816126 0.000000 39 H 3.159266 4.701257 2.408959 0.000000 40 H 4.934349 6.135772 6.047773 4.950143 0.000000 41 H 4.512597 6.280335 4.763753 2.499238 4.299101 42 H 6.393979 7.165539 4.506877 5.345163 4.649799 43 H 6.815466 5.597749 6.651946 8.332632 9.349345 44 H 7.243790 8.325525 3.662892 4.643148 7.105507 45 H 8.009703 6.750257 7.443958 9.299844 11.177989 46 H 5.507016 4.896341 4.412125 6.015803 9.492992 47 H 9.738000 8.537563 8.813810 10.741183 13.281966 48 H 7.827784 7.179772 6.476974 8.082333 11.921146 41 42 43 44 45 41 H 0.000000 42 H 6.218230 0.000000 43 H 10.473696 7.599122 0.000000 44 H 5.769837 4.166138 9.284404 0.000000 45 H 11.646952 9.189553 2.251030 10.062899 0.000000 46 H 8.477672 8.024892 4.793496 7.477670 4.296685 47 H 13.194839 11.094866 4.700249 11.246449 2.452406 48 H 10.519136 10.173609 6.343575 9.022313 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480058 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758344 0.0624465 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8016703904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1762. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2399 716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003252 -0.000002091 2 9 0.000000481 -0.000002441 -0.000000407 3 9 -0.000000230 0.000001467 0.000000272 4 8 -0.000000020 0.000001568 0.000000671 5 7 0.000000069 -0.000000921 0.000002714 6 7 -0.000000038 -0.000000340 -0.000001258 7 7 -0.000000159 0.000000304 0.000004246 8 7 -0.000000145 -0.000001114 0.000005470 9 7 -0.000000553 0.000002485 -0.000000665 10 6 -0.000000120 0.000000309 0.000000386 11 6 0.000000285 -0.000000650 -0.000001738 12 6 0.000000164 -0.000001210 0.000001315 13 6 -0.000000171 0.000000311 0.000000241 14 6 -0.000000196 0.000001129 -0.000003010 15 6 0.000000371 -0.000000904 -0.000001816 16 6 0.000000152 -0.000000799 -0.000000224 17 6 -0.000000537 0.000002052 0.000000369 18 6 0.000000310 -0.000001334 -0.000001672 19 6 -0.000000050 -0.000000482 -0.000000269 20 6 -0.000000455 0.000002366 0.000000665 21 6 0.000000333 -0.000001974 0.000004223 22 6 0.000000741 -0.000002740 -0.000002212 23 6 -0.000000141 0.000001107 0.000000394 24 6 0.000000156 -0.000000518 -0.000001453 25 6 -0.000000081 0.000000010 0.000005544 26 6 0.000000473 -0.000001307 -0.000001808 27 6 -0.000000215 0.000001330 -0.000001173 28 6 -0.000000033 -0.000000682 -0.000001392 29 6 -0.000000400 0.000001952 -0.000000658 30 6 -0.000000131 0.000001134 -0.000001213 31 6 -0.000000179 0.000001910 -0.000000739 32 1 0.000000357 -0.000001487 -0.000002064 33 1 0.000000203 -0.000001515 0.000001518 34 1 0.000000401 -0.000002529 0.000001006 35 1 -0.000000281 0.000002112 -0.000002485 36 1 -0.000000171 0.000001603 -0.000002850 37 1 0.000000042 0.000000734 -0.000004222 38 1 -0.000000430 0.000001592 0.000001912 39 1 -0.000000549 0.000003047 0.000000907 40 1 0.000000340 -0.000001511 -0.000000331 41 1 -0.000000703 0.000003674 0.000000896 42 1 0.000000257 -0.000003098 0.000003904 43 1 0.000000833 -0.000003916 -0.000002274 44 1 -0.000000503 0.000001216 0.000006453 45 1 0.000000518 -0.000002678 -0.000002072 46 1 -0.000000230 0.000001962 -0.000000834 47 1 0.000000316 -0.000001320 -0.000001669 48 1 -0.000000601 0.000003347 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006453 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000079 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 87 Trust test= 0.00D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00166 0.00283 0.00297 0.00433 Eigenvalues --- 0.00556 0.00974 0.01144 0.01442 0.01520 Eigenvalues --- 0.01750 0.01832 0.01891 0.02072 0.02080 Eigenvalues --- 0.02136 0.02141 0.02156 0.02174 0.02186 Eigenvalues --- 0.02197 0.02204 0.02213 0.02222 0.02239 Eigenvalues --- 0.02252 0.02269 0.02278 0.02296 0.02456 Eigenvalues --- 0.02519 0.02701 0.02916 0.03816 0.04867 Eigenvalues --- 0.04910 0.04990 0.05400 0.05596 0.05637 Eigenvalues --- 0.05698 0.05920 0.06301 0.06839 0.07187 Eigenvalues --- 0.07534 0.08115 0.08638 0.09299 0.12368 Eigenvalues --- 0.13200 0.13512 0.15147 0.15850 0.15924 Eigenvalues --- 0.15950 0.15995 0.15999 0.16003 0.16024 Eigenvalues --- 0.16041 0.16088 0.16151 0.16570 0.16912 Eigenvalues --- 0.18153 0.18238 0.19617 0.21377 0.21979 Eigenvalues --- 0.22472 0.22541 0.23144 0.23497 0.24018 Eigenvalues --- 0.24148 0.24180 0.24559 0.24898 0.24993 Eigenvalues --- 0.25010 0.25482 0.25905 0.26384 0.27153 Eigenvalues --- 0.27409 0.28329 0.29111 0.30044 0.30983 Eigenvalues --- 0.32113 0.32404 0.33757 0.34191 0.34457 Eigenvalues --- 0.34525 0.34575 0.34760 0.34885 0.35174 Eigenvalues --- 0.35382 0.35399 0.35414 0.35476 0.35497 Eigenvalues --- 0.35521 0.35615 0.35794 0.35914 0.36046 Eigenvalues --- 0.36391 0.40851 0.41418 0.42567 0.42686 Eigenvalues --- 0.43244 0.43769 0.44918 0.45250 0.45627 Eigenvalues --- 0.46286 0.46982 0.47241 0.47538 0.47716 Eigenvalues --- 0.48016 0.48567 0.48690 0.49140 0.50604 Eigenvalues --- 0.53085 0.54242 0.56600 0.57060 0.61053 Eigenvalues --- 0.61680 0.65625 1.26567 Eigenvalue 1 is 1.03D-07 Eigenvector: D92 D91 D90 D89 D66 1 -0.49467 -0.49319 -0.45962 -0.45813 0.09901 D68 D65 D64 D67 D63 1 0.09383 0.09269 0.09107 0.08751 0.08474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.90588646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78288 0.21712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23269 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73647 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.764329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750528 -1.702328 2.567340 2 9 0 -3.564860 -1.123685 1.733686 3 9 0 -6.998848 -1.094737 -1.439090 4 8 0 -0.862902 0.286150 -1.253053 5 7 0 -2.130346 2.033804 0.730953 6 7 0 1.549490 -1.022087 0.232260 7 7 0 -1.827244 2.736103 -0.380861 8 7 0 -3.508386 3.733210 0.739142 9 7 0 8.649980 0.932107 -1.676186 10 6 0 -1.553553 -0.210341 -0.135634 11 6 0 -0.885169 -1.562749 0.261408 12 6 0 -1.430504 0.801089 1.026846 13 6 0 -3.029077 -0.453237 -0.475034 14 6 0 -0.803282 -2.512702 -0.934636 15 6 0 0.478642 -1.383530 0.871205 16 6 0 -3.962355 -0.893983 0.463670 17 6 0 -3.506418 -0.242228 -1.770083 18 6 0 2.650082 -0.968132 1.057089 19 6 0 -5.297370 -1.116865 0.171794 20 6 0 -4.837828 -0.452389 -2.114296 21 6 0 -3.134265 2.638683 1.382310 22 6 0 2.402183 -1.305730 2.364570 23 6 0 -5.712282 -0.886660 -1.131027 24 6 0 3.945766 -0.567262 0.491169 25 6 0 -2.683509 3.743201 -0.332700 26 6 0 5.118705 -0.564379 1.260683 27 6 0 4.019816 -0.175272 -0.853219 28 6 0 6.328888 -0.179732 0.709256 29 6 0 5.225115 0.211013 -1.416354 30 6 0 6.388962 0.211447 -0.636105 31 6 0 7.635390 0.608668 -1.209591 32 1 0 -1.527606 -2.010125 1.026110 33 1 0 -0.372818 1.031107 1.179145 34 1 0 -1.846738 0.399871 1.950847 35 1 0 -0.147281 -2.099164 -1.702051 36 1 0 -1.794216 -2.673857 -1.366757 37 1 0 -0.404485 -3.479759 -0.617658 38 1 0 -1.062258 1.240229 -1.313447 39 1 0 -2.799430 0.089419 -2.522143 40 1 0 -5.985150 -1.457721 0.936391 41 1 0 -5.196003 -0.285541 -3.123844 42 1 0 -3.547776 2.257647 2.305798 43 1 0 3.084946 -1.341214 3.201467 44 1 0 -2.703840 4.507539 -1.097502 45 1 0 5.093547 -0.869089 2.301620 46 1 0 3.113787 -0.177621 -1.448572 47 1 0 7.230056 -0.181898 1.312989 48 1 0 5.271513 0.513544 -2.457133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433100 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599195 4.267179 6.292161 0.000000 5 N 5.062650 3.610130 6.180547 2.932061 0.000000 6 N 2.560013 5.331152 8.710498 3.120461 4.809195 7 N 5.919161 4.731657 6.522321 2.773616 1.349527 8 N 7.143229 4.957997 6.343271 4.780130 2.187931 9 N 9.346074 12.847405 15.781322 9.544173 11.100607 10 C 3.852387 2.893770 5.668543 1.404325 2.473832 11 C 2.830602 3.088871 6.363002 2.390087 3.834857 12 C 3.660207 2.959704 6.378201 2.405260 1.448074 13 C 5.010158 2.369601 4.135215 2.417504 2.906458 14 C 3.915976 4.083579 6.375745 2.817538 5.020558 15 C 1.747120 4.142620 7.831584 3.016627 4.301704 16 C 5.223994 1.350447 3.589023 3.734496 3.464049 17 C 6.250337 3.613416 3.610179 2.744938 3.650901 18 C 2.535391 6.253598 9.967386 4.387600 5.654244 19 C 6.531345 2.332626 2.343174 4.864478 4.502157 20 C 7.396606 4.108291 2.353407 4.133668 4.648339 21 C 5.944770 3.803195 6.069079 4.199838 1.340895 22 C 1.710663 6.003062 10.143556 5.126603 5.862167 23 C 7.490737 3.588062 1.339197 4.990678 4.982605 24 C 3.975978 7.633017 11.126037 5.185934 6.613786 25 C 7.060922 5.360346 6.576617 4.014083 2.087914 26 C 4.699282 8.714405 12.425986 6.543843 7.718802 27 C 4.971958 8.069626 11.072471 4.920743 6.724143 28 C 6.073621 9.991333 13.530749 7.469240 8.744075 29 C 6.289087 9.432275 12.293525 6.090670 7.876312 30 C 6.761400 10.318771 13.475323 7.278443 8.818641 31 C 8.185795 11.709378 14.734829 8.504521 10.058147 32 H 2.767675 2.331703 6.070390 3.302922 4.099241 33 H 3.265066 3.890986 7.434960 2.590508 2.072481 34 H 3.397807 2.306582 6.345846 3.353481 2.058716 35 H 4.380780 4.943247 6.929790 2.530501 5.189747 36 H 4.785050 3.892423 5.439398 3.105144 5.164827 37 H 3.825902 4.589975 7.060361 3.846550 5.932683 38 H 5.196666 4.597404 6.380513 0.976553 2.439292 39 H 6.458745 4.491057 4.495591 2.323668 3.848498 40 H 6.934637 2.570033 2.608112 5.837138 5.205043 41 H 8.352131 5.192178 2.596814 4.754204 5.443994 42 H 5.850233 3.429433 6.096930 4.874502 2.130576 43 H 2.445819 6.813341 11.103082 6.170621 6.685317 44 H 7.995384 6.361420 7.067480 4.607969 3.129139 45 H 4.430204 8.680747 12.659772 7.032038 7.942191 46 H 4.902782 7.458293 10.154141 4.008412 6.094396 47 H 6.772694 10.844083 14.521326 8.502917 9.636660 48 H 7.112996 9.915894 12.417114 6.255602 8.201377 6 7 8 9 10 6 N 0.000000 7 N 5.089425 0.000000 8 N 6.960739 2.252746 0.000000 9 N 7.607759 10.710019 12.708495 0.000000 10 C 3.228492 2.969272 4.487560 10.382225 0.000000 11 C 2.494140 4.447488 5.929307 10.044782 1.559932 12 C 3.582695 2.425556 3.605232 10.437419 1.545798 13 C 4.667669 3.409570 4.385236 11.822112 1.533415 14 C 3.019788 5.376349 7.009317 10.088646 2.549937 15 C 1.298310 4.884276 6.488055 8.866913 2.553412 16 C 5.518188 4.295283 4.657562 12.922252 2.574656 17 C 5.493612 3.690531 4.701097 12.213350 2.546786 18 C 1.376429 5.986277 7.754381 6.861522 4.434793 19 C 6.847783 5.214649 5.200536 14.217661 3.864254 20 C 6.828522 4.715389 5.237247 13.565756 3.841894 21 C 6.054868 2.196944 1.323488 12.293707 3.594404 22 C 2.313933 6.462341 7.935222 7.769851 4.806115 23 C 7.389874 5.364764 5.449577 14.487225 4.329346 24 C 2.452761 6.708226 8.609293 5.392140 5.546421 25 C 6.398862 1.322783 1.352540 11.753944 4.116568 26 C 3.742518 7.863463 9.652355 4.830587 6.825985 27 C 2.828050 6.548843 8.630508 4.831354 5.619485 28 C 4.876446 8.730002 10.586971 3.509130 7.927652 29 C 4.212918 7.562016 9.660541 3.509586 6.911449 30 C 5.069137 8.599132 10.594886 2.591008 7.969437 31 C 6.463473 9.734178 11.736442 1.162633 9.287672 32 H 3.327903 4.959439 6.082083 10.933545 2.142323 33 H 2.967738 2.730565 4.162540 9.464334 2.159623 34 H 4.063234 3.300791 3.916689 11.118441 2.193563 35 H 2.789388 5.286552 7.160519 9.304895 2.828236 36 H 4.057779 5.499160 6.958714 11.053504 2.764506 37 H 3.252773 6.381008 7.968816 10.127605 3.498829 38 H 3.785302 1.921604 4.051125 9.723892 1.932037 39 H 5.266430 3.540505 4.941236 11.511505 2.708780 40 H 7.579999 6.050744 5.754914 15.057353 4.726970 41 H 7.570179 5.291770 5.824180 13.974607 4.711952 42 H 6.406118 3.226032 2.152498 12.899555 4.003558 43 H 3.357925 7.320328 8.676684 7.741388 5.825015 44 H 7.101821 2.102375 2.149451 11.917543 4.950428 45 H 4.106823 8.251694 9.880068 5.631649 7.110422 46 H 2.446496 5.834689 7.995866 5.650906 4.848603 47 H 5.843177 9.665327 11.444278 3.491756 8.902309 48 H 4.841947 7.722890 9.882765 3.492724 7.245336 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523828 2.526740 0.000000 14 C 1.529587 3.901542 3.067050 0.000000 15 C 1.504644 2.905447 3.870646 2.485844 0.000000 16 C 3.155508 3.098501 1.395145 3.815134 4.486446 17 C 3.569548 3.636034 1.396255 3.627667 4.915249 18 C 3.672150 4.447723 5.904691 4.275324 2.218617 19 C 4.435579 4.400263 2.450294 4.834188 5.824311 20 C 4.743456 4.800816 2.441057 4.681244 6.168070 21 C 4.895599 2.530990 3.608430 6.110523 5.430702 22 C 3.911014 4.573585 6.187785 4.755686 2.436432 23 C 5.069220 5.083163 2.796028 5.175023 6.525592 24 C 4.937785 5.573474 7.042371 5.326455 3.582132 25 C 5.633835 3.474826 4.213048 6.560023 6.142634 26 C 6.167803 6.694125 8.331352 6.609487 4.727884 27 C 5.217889 5.847556 7.064502 5.360270 4.119883 28 C 7.359071 7.827582 9.436571 7.681991 5.975009 29 C 6.580022 7.114399 8.334207 6.632665 5.504952 30 C 7.540973 8.016054 9.442839 7.696654 6.304587 31 C 8.915090 9.339653 10.742350 9.001653 7.714766 32 H 1.094368 2.812890 2.632822 2.149827 2.107522 33 H 2.798721 1.093070 3.463423 4.148729 2.578815 34 H 2.762371 1.089956 2.830304 4.230590 3.123065 35 H 2.165038 4.183899 3.538276 1.090998 2.743275 36 H 2.170679 4.235195 2.692806 1.093000 3.440828 37 H 2.163040 4.699231 4.008574 1.093030 2.718603 38 H 3.219971 2.409444 2.727479 3.780880 3.745822 39 H 3.760613 3.869853 2.130228 3.643600 4.942686 40 H 5.145526 5.084802 3.426292 5.609410 6.464547 41 H 5.628008 5.708588 3.426351 5.389701 7.026207 42 H 5.085709 2.870561 3.918031 6.386618 5.615004 43 H 4.945184 5.450479 7.189329 5.796383 3.496389 44 H 6.480941 4.457804 5.010244 7.274781 6.979161 45 H 6.355208 6.854033 8.594170 6.924407 4.858815 46 H 4.564457 5.266512 6.225635 4.589136 3.712085 47 H 8.298762 8.720862 10.417316 8.661350 6.871731 48 H 7.043166 7.558956 8.588549 6.955523 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639426 6.813394 0.000000 19 C 1.384605 2.782693 7.997991 0.000000 20 C 2.758145 1.391151 8.148157 2.424648 0.000000 21 C 3.742908 4.286692 6.824482 4.499835 4.968210 22 C 6.655096 7.289579 1.372928 8.007936 8.556061 23 C 2.367564 2.385271 8.644283 1.386539 1.385669 24 C 7.914915 7.794483 1.469612 9.264967 9.162596 25 C 4.875769 4.315889 7.250888 5.541392 5.041641 26 C 9.121925 9.147791 2.509694 10.487399 10.513589 27 C 8.121933 7.582172 2.480741 9.420573 8.951255 28 C 10.318922 10.143189 3.778382 11.676342 11.521386 29 C 9.442728 8.750441 3.760199 10.724185 10.108908 30 C 10.468106 9.970470 4.270542 11.789294 11.343127 31 C 11.813783 11.188301 5.698898 13.120289 12.550916 32 H 2.736807 3.854848 4.305786 3.967227 4.821438 33 H 4.135535 4.487625 3.626263 5.466237 5.743155 34 H 2.891641 4.124578 4.784519 4.168018 5.118432 35 H 4.549461 3.838834 4.088683 5.567731 4.988291 36 H 3.349514 3.001188 5.341939 4.130793 3.841524 37 H 4.529233 4.629436 4.294582 5.490613 5.573098 38 H 4.015416 2.894843 4.927247 5.069320 4.214409 39 H 3.351799 1.084167 6.605036 3.866798 2.148246 40 H 2.152433 3.866075 8.649943 1.083436 3.410826 41 H 3.842179 2.165466 8.916680 3.400383 1.084119 42 H 3.673974 4.781620 7.097773 4.359172 5.342823 43 H 7.573639 8.328875 2.219606 8.915855 9.582155 44 H 5.761732 4.863824 7.955484 6.322296 5.494421 45 H 9.240565 9.535781 2.743936 10.609839 10.876863 46 H 7.364892 6.628323 2.668008 8.617153 7.984164 47 H 11.247154 11.170535 4.654010 12.613995 12.548038 48 H 9.786549 8.837155 4.627853 11.012301 10.161167 21 22 23 24 25 21 C 0.000000 22 C 6.868441 0.000000 23 C 5.038957 8.845302 0.000000 24 C 7.822982 2.537245 9.798542 0.000000 25 C 2.089114 7.657103 5.589849 7.950229 0.000000 26 C 8.853582 3.024510 11.096595 1.402835 9.053654 27 C 8.006048 3.774763 9.762018 1.402326 7.782027 28 C 9.896855 4.407601 12.201482 2.424255 9.884249 29 C 9.143595 4.956293 10.996042 2.425096 8.729089 30 C 10.032812 5.215389 12.161040 2.801132 9.740384 31 C 11.261634 6.620121 13.431401 4.229507 10.820071 32 H 4.931496 4.210806 4.840137 5.685580 6.023557 33 H 3.201744 3.816631 6.125733 4.655992 3.870455 34 H 2.644474 4.597126 5.108380 6.051372 4.134323 35 H 6.393947 4.864844 5.724113 4.889782 6.514661 36 H 6.129942 5.779648 4.312874 6.390385 6.560393 37 H 6.991917 4.636536 5.929622 5.351338 7.579334 38 H 3.676411 5.657920 5.116607 5.621740 3.139298 39 H 4.674999 7.272082 3.372335 7.416801 4.261129 40 H 5.010681 8.509416 2.162126 9.980693 6.289755 41 H 5.753892 9.428462 2.144576 9.834614 5.507620 42 H 1.081208 6.935642 5.136490 8.211344 3.148888 43 H 7.604440 1.080658 9.816738 2.947155 8.462665 44 H 3.134862 8.476527 6.176507 8.514384 1.081457 45 H 8.991467 2.727280 11.337959 2.164770 9.417827 46 H 7.415094 4.039686 8.860196 2.146300 7.087078 47 H 10.741491 5.067265 13.189921 3.407411 10.788581 48 H 9.482333 5.898443 11.151810 3.408553 8.844562 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788039 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451632 2.451593 1.428375 32 H 6.805781 6.137790 8.073118 7.516537 8.388706 33 H 5.719183 4.988095 6.826404 6.224631 7.049018 34 H 7.065656 6.527636 8.289653 7.834846 8.634499 35 H 6.234097 4.667609 7.172125 5.855013 7.014102 36 H 7.690371 6.348986 8.747303 7.589199 8.707653 37 H 6.521751 5.527166 7.615063 6.778798 7.731511 38 H 6.934483 5.295557 7.793372 6.371885 7.552341 39 H 8.799663 7.025488 9.687134 8.101288 9.380755 40 H 11.144453 10.244352 12.382261 11.575411 12.584813 41 H 11.211379 9.492061 12.146068 10.571744 11.859479 42 H 9.174094 8.553767 10.297488 9.747140 10.563167 43 H 2.916555 4.321328 4.252448 5.321090 5.296625 44 H 9.616527 8.197313 10.335621 9.023864 10.067191 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788613 0.000000 33 H 8.367552 3.256693 0.000000 34 H 9.997136 2.600973 1.779444 0.000000 35 H 8.254989 3.058773 4.260371 4.740991 0.000000 36 H 9.985847 2.497486 4.714738 4.522948 1.776257 37 H 9.039094 2.474510 4.855659 4.871225 1.774290 38 H 8.721166 4.031734 2.594624 3.460813 3.484213 39 H 10.529857 4.314594 4.524904 4.583846 3.535016 40 H 13.942537 4.492538 6.144222 4.648250 6.438443 41 H 13.004177 5.801159 6.596392 6.118811 5.549804 42 H 11.838087 4.892092 3.585262 2.543788 6.827007 43 H 6.630687 5.143468 4.655516 5.377447 5.921678 44 H 11.050495 6.955085 4.764700 5.186521 7.109853 45 H 4.579666 6.838754 5.895069 7.064053 6.708855 46 H 4.595678 5.569979 4.530160 6.041221 3.793566 47 H 2.674453 8.951053 7.700194 9.117757 8.197040 48 H 2.674571 8.045490 6.734157 8.373333 6.062979 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982295 4.816126 0.000000 39 H 3.159283 4.701261 2.408957 0.000000 40 H 4.934310 6.135759 6.047775 4.950144 0.000000 41 H 4.512601 6.280338 4.763755 2.499240 4.299101 42 H 6.393932 7.165522 4.506870 5.345115 4.649734 43 H 6.815484 5.597787 6.651887 8.332605 9.349374 44 H 7.243782 8.325516 3.662887 4.643116 7.105495 45 H 8.009709 6.750269 7.443914 9.299812 11.178008 46 H 5.506940 4.896200 4.412245 6.015813 9.493017 47 H 9.737986 8.537535 8.813800 10.741156 13.281989 48 H 7.827705 7.179630 6.477093 8.082340 11.921173 41 42 43 44 45 41 H 0.000000 42 H 6.218156 0.000000 43 H 10.473687 7.599147 0.000000 44 H 5.769797 4.166137 9.284347 0.000000 45 H 11.646932 9.189612 2.251022 10.062873 0.000000 46 H 8.477665 8.025102 4.793500 7.477885 4.296686 47 H 13.194816 11.094986 4.700244 11.246492 2.452406 48 H 10.519122 10.173852 6.343576 9.022574 4.958737 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758366 0.0624457 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8011793645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1622 752. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001113 -0.000003268 -0.000002022 2 9 0.000000369 -0.000002370 -0.000000594 3 9 -0.000000405 0.000001407 0.000000245 4 8 -0.000001044 0.000001618 0.000000500 5 7 -0.000000114 -0.000001311 0.000003574 6 7 0.000000374 -0.000000160 -0.000002049 7 7 -0.000000489 0.000000620 0.000003767 8 7 0.000000143 -0.000000962 0.000005684 9 7 -0.000000094 0.000002613 -0.000000654 10 6 0.000000213 -0.000000085 -0.000000033 11 6 -0.000000038 -0.000000175 -0.000001510 12 6 0.000000195 -0.000001798 0.000001640 13 6 0.000000327 0.000000558 0.000000501 14 6 0.000000053 0.000001206 -0.000002570 15 6 0.000000056 -0.000001271 -0.000001892 16 6 0.000000254 -0.000000767 -0.000000071 17 6 -0.000000303 0.000002055 0.000000661 18 6 0.000000451 -0.000001002 -0.000001617 19 6 -0.000000051 -0.000000570 -0.000000147 20 6 -0.000000334 0.000002515 0.000000478 21 6 0.000000040 -0.000002064 0.000004388 22 6 0.000000223 -0.000003072 -0.000002071 23 6 -0.000000074 0.000001076 0.000000459 24 6 -0.000000098 -0.000000355 -0.000001527 25 6 -0.000000276 0.000000714 0.000004887 26 6 -0.000000066 -0.000001488 -0.000001554 27 6 -0.000000167 0.000001000 -0.000000469 28 6 0.000000654 -0.000000457 -0.000001697 29 6 -0.000000298 0.000002209 -0.000001324 30 6 -0.000000235 0.000000972 -0.000000609 31 6 -0.000000499 0.000001838 -0.000000995 32 1 0.000000260 -0.000001290 -0.000002158 33 1 0.000000242 -0.000001525 0.000001536 34 1 0.000000460 -0.000002733 0.000001115 35 1 -0.000000265 0.000002079 -0.000002579 36 1 -0.000000213 0.000001589 -0.000002900 37 1 0.000000048 0.000000719 -0.000004143 38 1 -0.000000257 0.000001401 0.000002021 39 1 -0.000000619 0.000003037 0.000000713 40 1 0.000000272 -0.000001490 -0.000000447 41 1 -0.000000604 0.000003645 0.000000964 42 1 0.000000613 -0.000003263 0.000003531 43 1 0.000000664 -0.000003923 -0.000002243 44 1 -0.000000430 0.000001248 0.000006361 45 1 0.000000596 -0.000002661 -0.000002259 46 1 -0.000000371 0.000001979 -0.000000823 47 1 0.000000255 -0.000001339 -0.000001803 48 1 -0.000000534 0.000003305 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000150 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 66 88 DE= -2.32D-11 DEPred=-4.76D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00091 0.00293 0.00319 0.00455 Eigenvalues --- 0.00557 0.00987 0.01229 0.01438 0.01514 Eigenvalues --- 0.01751 0.01827 0.01891 0.02064 0.02075 Eigenvalues --- 0.02134 0.02137 0.02150 0.02170 0.02186 Eigenvalues --- 0.02196 0.02203 0.02210 0.02221 0.02239 Eigenvalues --- 0.02255 0.02269 0.02278 0.02298 0.02455 Eigenvalues --- 0.02518 0.02681 0.02926 0.03845 0.04792 Eigenvalues --- 0.04864 0.04953 0.05407 0.05601 0.05644 Eigenvalues --- 0.05703 0.05905 0.06365 0.06837 0.07031 Eigenvalues --- 0.07449 0.08002 0.08340 0.09312 0.12206 Eigenvalues --- 0.13174 0.13679 0.14946 0.15698 0.15930 Eigenvalues --- 0.15950 0.15978 0.15990 0.16002 0.16006 Eigenvalues --- 0.16030 0.16086 0.16150 0.16601 0.16916 Eigenvalues --- 0.17966 0.18207 0.19794 0.21109 0.21968 Eigenvalues --- 0.22444 0.22494 0.22685 0.23382 0.23806 Eigenvalues --- 0.24130 0.24157 0.24543 0.24826 0.24947 Eigenvalues --- 0.25006 0.25417 0.25867 0.26165 0.27064 Eigenvalues --- 0.27554 0.28325 0.29077 0.29891 0.30630 Eigenvalues --- 0.31856 0.32588 0.33530 0.34085 0.34448 Eigenvalues --- 0.34500 0.34560 0.34736 0.34860 0.35176 Eigenvalues --- 0.35392 0.35404 0.35424 0.35457 0.35477 Eigenvalues --- 0.35522 0.35611 0.35807 0.35890 0.36034 Eigenvalues --- 0.36312 0.40790 0.41361 0.42684 0.42712 Eigenvalues --- 0.43101 0.43641 0.44212 0.45134 0.45601 Eigenvalues --- 0.46410 0.46956 0.47052 0.47521 0.47786 Eigenvalues --- 0.47885 0.48119 0.48806 0.49179 0.50409 Eigenvalues --- 0.52991 0.54112 0.56231 0.57178 0.61028 Eigenvalues --- 0.61711 0.65002 1.26630 Eigenvalue 1 is 2.07D-07 Eigenvector: D92 D91 D90 D89 D66 1 -0.49121 -0.48654 -0.45325 -0.44858 0.11730 D65 D68 D67 D64 D63 1 0.11444 0.10903 0.10617 0.10407 0.10120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.89672884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22329 0.77671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23269 -0.00000 -0.00000 0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60107 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94785 R17 2.92113 -0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89774 R19 2.89050 -0.00000 -0.00000 0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 -0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 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0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 -0.00000 2.14393 A56 2.21232 0.00000 0.00000 -0.00000 0.00000 2.21232 A57 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A58 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.25430 0.00000 0.00000 0.00000 0.00000 2.25430 A60 2.06898 0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 0.00000 -0.00000 0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 -0.00000 0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 0.00000 0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 0.00000 0.00000 2.00205 A67 2.12294 0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 0.00000 0.00000 -0.00000 0.00000 2.15818 A69 2.10945 0.00000 -0.00000 0.00000 0.00000 2.10945 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10174 A71 2.07199 -0.00000 -0.00000 -0.00000 -0.00000 2.07199 A72 2.11017 0.00000 0.00000 -0.00000 0.00000 2.11017 A73 2.07342 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0.00000 -0.72974 D7 1.39173 0.00000 0.00001 -0.00000 0.00000 1.39173 D8 3.10487 0.00000 0.00001 0.00001 0.00002 3.10489 D9 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D10 -0.98547 0.00000 0.00001 -0.00000 0.00001 -0.98547 D11 1.10060 0.00000 0.00001 -0.00000 0.00001 1.10061 D12 -3.12293 0.00000 0.00001 -0.00000 0.00001 -3.12292 D13 2.11045 0.00000 0.00003 0.00001 0.00003 2.11048 D14 -2.08666 0.00000 0.00003 0.00001 0.00004 -2.08662 D15 -0.02701 0.00000 0.00003 0.00001 0.00004 -0.02697 D16 -0.00542 -0.00000 -0.00000 0.00000 0.00000 -0.00541 D17 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10514 -0.00000 -0.00001 -0.00001 -0.00002 -3.10515 D19 0.04387 -0.00000 -0.00001 -0.00001 -0.00002 0.04385 D20 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D21 -3.12282 -0.00000 0.00000 -0.00000 -0.00000 -3.12282 D22 0.00415 0.00000 0.00000 -0.00000 0.00000 0.00415 D23 -3.13567 -0.00000 0.00000 -0.00001 -0.00000 -3.13568 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D26 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13836 D30 -0.92268 0.00000 0.00002 -0.00002 -0.00000 -0.92268 D31 1.24536 0.00000 0.00002 -0.00002 0.00000 1.24536 D32 -2.98938 0.00000 0.00002 -0.00002 -0.00000 -2.98938 D33 -2.99324 0.00000 0.00001 -0.00002 -0.00000 -2.99324 D34 -0.82520 -0.00000 0.00002 -0.00002 -0.00000 -0.82520 D35 1.22324 0.00000 0.00002 -0.00002 -0.00000 1.22324 D36 1.17385 -0.00000 0.00002 -0.00002 -0.00000 1.17385 D37 -2.94129 -0.00000 0.00002 -0.00002 0.00000 -2.94129 D38 -0.89285 -0.00000 0.00002 -0.00002 0.00000 -0.89285 D39 1.16711 -0.00000 -0.00000 -0.00000 -0.00001 1.16710 D40 -0.91740 -0.00000 -0.00001 -0.00000 -0.00001 -0.91740 D41 -3.01837 -0.00000 -0.00000 -0.00000 -0.00001 -3.01838 D42 -3.06478 -0.00000 -0.00000 -0.00000 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0.00212 -0.00000 -0.00000 0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 0.00000 -0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13255 -0.00000 -0.00000 0.00000 -0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D86 -3.13940 -0.00000 0.00000 -0.00002 -0.00001 -3.13941 D87 3.14066 0.00000 -0.00000 0.00001 0.00001 3.14066 D88 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D89 -3.07849 0.00000 0.00002 -0.00013 -0.00011 -3.07859 D90 0.06356 0.00000 0.00002 -0.00013 -0.00011 0.06345 D91 0.06511 0.00000 0.00002 -0.00014 -0.00011 0.06500 D92 -3.07603 -0.00000 0.00002 -0.00014 -0.00011 -3.07615 D93 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D101 -3.13855 -0.00000 -0.00000 -0.00001 -0.00001 -3.13856 D102 0.00775 -0.00000 0.00000 -0.00002 -0.00001 0.00774 D103 0.00259 0.00000 0.00000 -0.00001 -0.00001 0.00259 D104 -3.13429 0.00000 0.00000 -0.00002 -0.00001 -3.13430 D105 3.13916 0.00000 -0.00000 0.00001 0.00001 3.13916 D106 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D107 -0.00200 -0.00000 -0.00000 0.00001 0.00000 -0.00200 D108 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14121 D109 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13554 -0.00000 -0.00000 0.00001 0.00001 3.13555 D112 -0.00380 -0.00000 -0.00000 0.00001 0.00001 -0.00379 D113 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 0.00001 0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.187773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702332 2.567324 2 9 0 -3.564860 -1.123723 1.733670 3 9 0 -6.998851 -1.094738 -1.439102 4 8 0 -0.862910 0.286169 -1.253050 5 7 0 -2.130355 2.033798 0.730977 6 7 0 1.549491 -1.022084 0.232247 7 7 0 -1.827257 2.736107 -0.380831 8 7 0 -3.508367 3.733226 0.739207 9 7 0 8.649994 0.932071 -1.676191 10 6 0 -1.553559 -0.210337 -0.135637 11 6 0 -0.885169 -1.562747 0.261389 12 6 0 -1.430515 0.801078 1.026857 13 6 0 -3.029083 -0.453236 -0.475039 14 6 0 -0.803279 -2.512687 -0.934665 15 6 0 0.478642 -1.383529 0.871188 16 6 0 -3.962357 -0.894001 0.463658 17 6 0 -3.506426 -0.242207 -1.770084 18 6 0 2.650081 -0.968127 1.057081 19 6 0 -5.297371 -1.116885 0.171780 20 6 0 -4.837834 -0.452368 -2.114299 21 6 0 -3.134255 2.638686 1.382357 22 6 0 2.402178 -1.305730 2.364559 23 6 0 -5.712286 -0.886661 -1.131037 24 6 0 3.945767 -0.567259 0.491164 25 6 0 -2.683505 3.743218 -0.332645 26 6 0 5.118682 -0.564256 1.260714 27 6 0 4.019845 -0.175394 -0.853259 28 6 0 6.328868 -0.179620 0.709288 29 6 0 5.225147 0.210879 -1.416395 30 6 0 6.388970 0.211429 -0.636110 31 6 0 7.635402 0.608640 -1.209595 32 1 0 -1.527604 -2.010134 1.026087 33 1 0 -0.372831 1.031095 1.179166 34 1 0 -1.846754 0.399847 1.950849 35 1 0 -0.147277 -2.099139 -1.702075 36 1 0 -1.794211 -2.673839 -1.366788 37 1 0 -0.404480 -3.479746 -0.617697 38 1 0 -1.062267 1.240249 -1.313431 39 1 0 -2.799439 0.089455 -2.522140 40 1 0 -5.985149 -1.457757 0.936372 41 1 0 -5.196012 -0.285506 -3.123844 42 1 0 -3.547760 2.257643 2.305844 43 1 0 3.084940 -1.341226 3.201456 44 1 0 -2.703834 4.507565 -1.097439 45 1 0 5.093502 -0.868856 2.301683 46 1 0 3.113836 -0.177834 -1.448641 47 1 0 7.230017 -0.181692 1.313050 48 1 0 5.271566 0.513311 -2.457202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433092 0.000000 3 F 8.744909 4.675427 0.000000 4 O 4.599191 4.267181 6.292161 0.000000 5 N 5.062638 3.610143 6.180552 2.932061 0.000000 6 N 2.560013 5.331153 8.710502 3.120467 4.809201 7 N 5.919148 4.731666 6.522323 2.773612 1.349527 8 N 7.143211 4.958034 6.343323 4.780140 2.187931 9 N 9.346075 12.847416 15.781334 9.544191 11.100639 10 C 3.852382 2.893772 5.668544 1.404324 2.473833 11 C 2.830602 3.088867 6.363003 2.390087 3.834858 12 C 3.660196 2.959708 6.378200 2.405261 1.448074 13 C 5.010154 2.369601 4.135215 2.417504 2.906462 14 C 3.915980 4.083573 6.375747 2.817538 5.020559 15 C 1.747121 4.142618 7.831586 3.016628 4.301703 16 C 5.223989 1.350447 3.589023 3.734496 3.464058 17 C 6.250335 3.613416 3.610178 2.744938 3.650900 18 C 2.535391 6.253597 9.967389 4.387604 5.654243 19 C 6.531341 2.332626 2.343174 4.864478 4.502165 20 C 7.396604 4.108291 2.353407 4.133669 4.648339 21 C 5.944753 3.803231 6.069118 4.199847 1.340895 22 C 1.710663 6.003057 10.143555 5.126601 5.862158 23 C 7.490735 3.588062 1.339197 4.990678 4.982610 24 C 3.975979 7.633020 11.126043 5.185942 6.613794 25 C 7.060906 5.360369 6.576646 4.014087 2.087914 26 C 4.699282 8.714390 12.425982 6.543827 7.718746 27 C 4.971960 8.069652 11.072492 4.920790 6.724232 28 C 6.073621 9.991324 13.530747 7.469231 8.744036 29 C 6.289089 9.432301 12.293546 6.090713 7.876399 30 C 6.761401 10.318780 13.475334 7.278459 8.818665 31 C 8.185796 11.709388 14.734841 8.504539 10.058176 32 H 2.767674 2.331697 6.070391 3.302922 4.099242 33 H 3.265047 3.890985 7.434960 2.590514 2.072481 34 H 3.397801 2.306582 6.345837 3.353482 2.058716 35 H 4.380784 4.943243 6.929794 2.530504 5.189750 36 H 4.785053 3.892416 5.439399 3.105142 5.164828 37 H 3.825910 4.589965 7.060361 3.846551 5.932683 38 H 5.196658 4.597408 6.380516 0.976553 2.439290 39 H 6.458745 4.491057 4.495591 2.323668 3.848494 40 H 6.934632 2.570032 2.608113 5.837139 5.205053 41 H 8.352130 5.192178 2.596814 4.754204 5.443993 42 H 5.850216 3.429477 6.096975 4.874511 2.130575 43 H 2.445817 6.813336 11.103080 6.170621 6.685309 44 H 7.995368 6.361443 7.067510 4.607972 3.129139 45 H 4.430204 8.680716 12.659759 7.032002 7.942080 46 H 4.902786 7.458337 10.154173 4.008498 6.094554 47 H 6.772693 10.844063 14.521318 8.502895 9.636585 48 H 7.112999 9.915933 12.417145 6.255667 8.201513 6 7 8 9 10 6 N 0.000000 7 N 5.089429 0.000000 8 N 6.960741 2.252746 0.000000 9 N 7.607759 10.710056 12.708516 0.000000 10 C 3.228497 2.969270 4.487574 10.382240 0.000000 11 C 2.494140 4.447485 5.929318 10.044783 1.559933 12 C 3.582703 2.425557 3.605233 10.437446 1.545798 13 C 4.667674 3.409570 4.385267 11.822126 1.533416 14 C 3.019786 5.376346 7.009335 10.088636 2.549937 15 C 1.298310 4.884273 6.488054 8.866913 2.553413 16 C 5.518191 4.295288 4.657603 12.922264 2.574657 17 C 5.493618 3.690527 4.701129 12.213366 2.546787 18 C 1.376430 5.986276 7.754370 6.861522 4.434795 19 C 6.847786 5.214654 5.200585 14.217673 3.864255 20 C 6.828527 4.715386 5.237288 13.565771 3.841894 21 C 6.054871 2.196944 1.323488 12.293729 3.594417 22 C 2.313933 6.462332 7.935200 7.769853 4.806113 23 C 7.389878 5.364765 5.449626 14.487238 4.329347 24 C 2.452762 6.708234 8.609287 5.392140 5.546428 25 C 6.398864 1.322783 1.352540 11.753972 4.116574 26 C 3.742522 7.863405 9.652269 4.830587 6.825969 27 C 2.828048 6.548941 8.630600 4.831353 5.619523 28 C 4.876449 8.729960 10.586901 3.509130 7.927642 29 C 4.212917 7.562114 9.660633 3.509585 6.911485 30 C 5.069137 8.599160 10.594897 2.591008 7.969450 31 C 6.463473 9.734212 11.736459 1.162633 9.287686 32 H 3.327903 4.959437 6.082098 10.933544 2.142323 33 H 2.967747 2.730570 4.162531 9.464367 2.159625 34 H 4.063245 3.300791 3.916689 11.118471 2.193561 35 H 2.789386 5.286551 7.160536 9.304885 2.828238 36 H 4.057777 5.499156 6.958738 11.053494 2.764505 37 H 3.252770 6.381005 7.968832 10.127588 3.498829 38 H 3.785307 1.921600 4.051132 9.723918 1.932037 39 H 5.266438 3.540495 4.941258 11.511523 2.708780 40 H 7.580001 6.050751 5.754966 15.057363 4.726971 41 H 7.570185 5.291765 5.824218 13.974622 4.711952 42 H 6.406121 3.226032 2.152498 12.899572 4.003573 43 H 3.357925 7.320321 8.676660 7.741392 5.825013 44 H 7.101821 2.102375 2.149452 11.917573 4.950434 45 H 4.106831 8.251579 9.879912 5.631648 7.110387 46 H 2.446490 5.834866 7.996039 5.650904 4.848671 47 H 5.843181 9.665247 11.444159 3.491757 8.902287 48 H 4.841943 7.723046 9.882921 3.492722 7.245389 11 12 13 14 15 11 C 0.000000 12 C 2.543819 0.000000 13 C 2.523828 2.526740 0.000000 14 C 1.529587 3.901542 3.067050 0.000000 15 C 1.504644 2.905447 3.870647 2.485844 0.000000 16 C 3.155507 3.098502 1.395145 3.815131 4.486445 17 C 3.569552 3.636032 1.396256 3.627673 4.915252 18 C 3.672150 4.447726 5.904693 4.275325 2.218618 19 C 4.435578 4.400263 2.450294 4.834186 5.824311 20 C 4.743459 4.800814 2.441057 4.681249 6.168072 21 C 4.895610 2.530991 3.608457 6.110538 5.430702 22 C 3.911014 4.573579 6.187783 4.755689 2.436432 23 C 5.069222 5.083162 2.796028 5.175025 6.525594 24 C 4.937786 5.573484 7.042377 5.326454 3.582133 25 C 5.633840 3.474826 4.213066 6.560032 6.142632 26 C 6.167808 6.694087 8.331340 6.609515 4.727887 27 C 5.217888 5.847629 7.064533 5.360232 4.119883 28 C 7.359075 7.827557 9.436564 7.682011 5.975011 29 C 6.580021 7.114468 8.334237 6.632631 5.504952 30 C 7.540975 8.016077 9.442851 7.696647 6.304587 31 C 8.915091 9.339679 10.742364 9.001644 7.714766 32 H 1.094368 2.812889 2.632822 2.149826 2.107522 33 H 2.798718 1.093070 3.463424 4.148729 2.578811 34 H 2.762371 1.089956 2.830297 4.230589 3.123069 35 H 2.165039 4.183901 3.538279 1.090998 2.743275 36 H 2.170678 4.235193 2.692806 1.093000 3.440828 37 H 2.163039 4.699230 4.008573 1.093030 2.718604 38 H 3.219971 2.409445 2.727481 3.780881 3.745821 39 H 3.760617 3.869850 2.130228 3.643608 4.942689 40 H 5.145525 5.084803 3.426292 5.609407 6.464546 41 H 5.628012 5.708586 3.426351 5.389708 7.026210 42 H 5.085722 2.870561 3.918061 6.386636 5.615005 43 H 4.945183 5.450476 7.189327 5.796384 3.496388 44 H 6.480946 4.457805 5.010261 7.274788 6.979158 45 H 6.355218 6.853952 8.594144 6.924461 4.858821 46 H 4.564452 5.266638 6.225688 4.589062 3.712082 47 H 8.298767 8.720811 10.417299 8.661385 6.871733 48 H 7.043163 7.559058 8.588594 6.955467 6.135822 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639427 6.813398 0.000000 19 C 1.384605 2.782693 7.997992 0.000000 20 C 2.758145 1.391151 8.148162 2.424648 0.000000 21 C 3.742945 4.286717 6.824474 4.499876 4.968240 22 C 6.655092 7.289579 1.372928 8.007934 8.556061 23 C 2.367564 2.385271 8.644286 1.386539 1.385670 24 C 7.914919 7.794491 1.469612 9.264972 9.162603 25 C 4.875793 4.315906 7.250879 5.541420 5.041663 26 C 9.121913 9.147784 2.509695 10.487390 10.513584 27 C 8.121960 7.582203 2.480741 9.420596 8.951281 28 C 10.318915 10.143186 3.778383 11.676336 11.521384 29 C 9.442754 8.750472 3.760200 10.724209 10.108935 30 C 10.468116 9.970484 4.270543 11.789304 11.343139 31 C 11.813794 11.188317 5.698898 13.120300 12.550931 32 H 2.736806 3.854851 4.305786 3.967226 4.821441 33 H 4.135535 4.487627 3.626264 5.466237 5.743156 34 H 2.891635 4.124571 4.784527 4.168011 5.118424 35 H 4.549461 3.838842 4.088684 5.567731 4.988297 36 H 3.349509 3.001193 5.341940 4.130790 3.841529 37 H 4.529227 4.629441 4.294584 5.490608 5.573102 38 H 4.015419 2.894844 4.927248 5.069323 4.214410 39 H 3.351798 1.084167 6.605041 3.866798 2.148246 40 H 2.152433 3.866075 8.649943 1.083436 3.410827 41 H 3.842179 2.165466 8.916685 3.400383 1.084119 42 H 3.674017 4.781647 7.097763 4.359221 5.342857 43 H 7.573635 8.328875 2.219606 8.915852 9.582155 44 H 5.761755 4.863841 7.955474 6.322325 5.494443 45 H 9.240539 9.535762 2.743939 10.609819 10.876848 46 H 7.364936 6.628374 2.668009 8.617191 7.984205 47 H 11.247137 11.170523 4.654010 12.613982 12.548029 48 H 9.786587 8.837199 4.627853 11.012335 10.161206 21 22 23 24 25 21 C 0.000000 22 C 6.868422 0.000000 23 C 5.038994 8.845300 0.000000 24 C 7.822980 2.537245 9.798548 0.000000 25 C 2.089114 7.657086 5.589876 7.950228 0.000000 26 C 8.853508 3.024508 11.096589 1.402835 9.053577 27 C 8.006134 3.774766 9.762041 1.402327 7.782125 28 C 9.896796 4.407600 12.201480 2.424255 9.884188 29 C 9.143678 4.956296 10.996066 2.425097 8.729187 30 C 10.032826 5.215390 12.161051 2.801133 9.740402 31 C 11.261652 6.620123 13.431414 4.229507 10.820096 32 H 4.931510 4.210805 4.840139 5.685580 6.023564 33 H 3.201734 3.816619 6.125733 4.656004 3.870452 34 H 2.644474 4.597127 5.108371 6.051386 4.134323 35 H 6.393961 4.864847 5.724117 4.889782 6.514670 36 H 6.129962 5.779650 4.312876 6.390385 6.560405 37 H 6.991931 4.636542 5.929622 5.351336 7.579342 38 H 3.676416 5.657915 5.116609 5.621748 3.139301 39 H 4.675016 7.272083 3.372335 7.416811 4.261139 40 H 5.010724 8.509412 2.162126 9.980696 6.289786 41 H 5.753919 9.428463 2.144576 9.834622 5.507640 42 H 1.081207 6.935621 5.136533 8.211339 3.148888 43 H 7.604420 1.080658 9.816737 2.947156 8.462648 44 H 3.134862 8.476508 6.176535 8.514382 1.081457 45 H 8.991329 2.727277 11.337943 2.164772 9.417683 46 H 7.415252 4.039690 8.860233 2.146300 7.087260 47 H 10.741390 5.067263 13.189911 3.407412 10.788473 48 H 9.482471 5.898447 11.151845 3.408553 8.844728 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788039 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716710 2.451632 2.451593 1.428375 32 H 6.805786 6.137785 8.073122 7.516533 8.388706 33 H 5.719135 4.988183 6.826374 6.224712 7.049044 34 H 7.065627 6.527704 8.289636 7.834911 8.634524 35 H 6.234125 4.667568 7.172147 5.854976 7.014096 36 H 7.690397 6.348952 8.747322 7.589167 8.707647 37 H 6.521796 5.527105 7.615097 6.778742 7.731499 38 H 6.934450 5.295627 7.793350 6.371953 7.552362 39 H 8.799658 7.025522 9.687132 8.101321 9.380771 40 H 11.144443 10.244372 12.382255 11.575432 12.584821 41 H 11.211377 9.492087 12.146069 10.571771 11.859493 42 H 9.174019 8.553845 10.297429 9.747215 10.563176 43 H 2.916551 4.321334 4.252446 5.321096 5.296628 44 H 9.616445 8.197415 10.335555 9.023968 10.067209 45 H 1.084911 3.404011 2.129999 3.873921 3.387607 46 H 3.392541 1.084130 3.872092 2.147039 3.396798 47 H 2.146352 3.872743 1.084712 3.409323 2.158965 48 H 3.873942 2.147964 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788612 0.000000 33 H 8.367583 3.256687 0.000000 34 H 9.997164 2.600971 1.779444 0.000000 35 H 8.254981 3.058773 4.260374 4.740992 0.000000 36 H 9.985839 2.497486 4.714736 4.522943 1.776257 37 H 9.039079 2.474508 4.855657 4.871224 1.774290 38 H 8.721190 4.031733 2.594630 3.460812 3.484216 39 H 10.529874 4.314598 4.524906 4.583839 3.535027 40 H 13.942546 4.492536 6.144221 4.648244 6.438441 41 H 13.004193 5.801163 6.596394 6.118802 5.549812 42 H 11.838101 4.892109 3.585248 2.543787 6.827024 43 H 6.630690 5.143465 4.655507 5.377449 5.921679 44 H 11.050521 6.955091 4.764698 5.186521 7.109861 45 H 4.579664 6.838765 5.894969 7.063983 6.708908 46 H 4.595677 5.569970 4.530311 6.041332 3.793481 47 H 2.674453 8.951059 7.700134 9.117716 8.197076 48 H 2.674571 8.045483 6.734277 8.373426 6.062918 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982295 4.816127 0.000000 39 H 3.159291 4.701270 2.408956 0.000000 40 H 4.934305 6.135751 6.047779 4.950144 0.000000 41 H 4.512608 6.280345 4.763756 2.499240 4.299101 42 H 6.393956 7.165538 4.506875 5.345134 4.649787 43 H 6.815485 5.597790 6.651883 8.332606 9.349370 44 H 7.243793 8.325523 3.662889 4.643125 7.105525 45 H 8.009759 6.750358 7.443848 9.299794 11.177988 46 H 5.506874 4.896084 4.412377 6.015868 9.493051 47 H 9.738019 8.537592 8.813756 10.741145 13.281974 48 H 7.827652 7.179539 6.477198 8.082389 11.921204 41 42 43 44 45 41 H 0.000000 42 H 6.218188 0.000000 43 H 10.473688 7.599124 0.000000 44 H 5.769818 4.166137 9.284329 0.000000 45 H 11.646920 9.189474 2.251010 10.062723 0.000000 46 H 8.477704 8.025245 4.793508 7.478074 4.296687 47 H 13.194809 11.094885 4.700240 11.246377 2.452403 48 H 10.519159 10.173978 6.343583 9.022751 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758358 0.0624455 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7995139367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1629 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000963 -0.000003173 -0.000002276 2 9 0.000000381 -0.000002342 -0.000000659 3 9 -0.000000453 0.000001412 0.000000261 4 8 -0.000000957 0.000001696 0.000000566 5 7 0.000000230 -0.000001131 0.000003841 6 7 0.000000476 -0.000000220 -0.000001884 7 7 -0.000000558 0.000000750 0.000003890 8 7 0.000000305 -0.000001045 0.000005493 9 7 -0.000000301 0.000002502 -0.000000468 10 6 0.000000078 -0.000000362 0.000000085 11 6 -0.000000011 -0.000000006 -0.000001752 12 6 0.000000052 -0.000001803 0.000001543 13 6 0.000000392 0.000000633 0.000000301 14 6 0.000000035 0.000001243 -0.000002509 15 6 0.000000052 -0.000001389 -0.000001665 16 6 0.000000319 -0.000000813 0.000000135 17 6 -0.000000175 0.000002055 0.000000794 18 6 0.000000391 -0.000000911 -0.000001677 19 6 -0.000000106 -0.000000547 -0.000000236 20 6 -0.000000484 0.000002445 0.000000505 21 6 -0.000000082 -0.000002281 0.000004140 22 6 0.000000420 -0.000003093 -0.000002089 23 6 0.000000031 0.000001089 0.000000398 24 6 -0.000000028 -0.000000364 -0.000001595 25 6 -0.000000414 0.000000729 0.000004850 26 6 -0.000000190 -0.000001480 -0.000001757 27 6 -0.000000220 0.000000966 -0.000000202 28 6 0.000000478 -0.000000477 -0.000001812 29 6 -0.000000318 0.000002183 -0.000001184 30 6 -0.000000315 0.000000896 -0.000000407 31 6 -0.000000012 0.000002071 -0.000001418 32 1 0.000000213 -0.000001356 -0.000002077 33 1 0.000000262 -0.000001563 0.000001423 34 1 0.000000460 -0.000002693 0.000001187 35 1 -0.000000273 0.000002111 -0.000002547 36 1 -0.000000266 0.000001570 -0.000002945 37 1 0.000000079 0.000000677 -0.000004162 38 1 -0.000000297 0.000001368 0.000001984 39 1 -0.000000600 0.000003049 0.000000696 40 1 0.000000280 -0.000001486 -0.000000461 41 1 -0.000000575 0.000003649 0.000001005 42 1 0.000000596 -0.000003208 0.000003669 43 1 0.000000661 -0.000003942 -0.000002257 44 1 -0.000000454 0.000001274 0.000006381 45 1 0.000000534 -0.000002676 -0.000002173 46 1 -0.000000413 0.000001996 -0.000000851 47 1 0.000000304 -0.000001324 -0.000001821 48 1 -0.000000489 0.000003320 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000157 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 66 89 DE= 5.00D-11 DEPred=-1.19D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00096 0.00273 0.00311 0.00467 Eigenvalues --- 0.00551 0.00980 0.01200 0.01436 0.01512 Eigenvalues --- 0.01701 0.01823 0.01893 0.02065 0.02076 Eigenvalues --- 0.02132 0.02137 0.02151 0.02170 0.02186 Eigenvalues --- 0.02197 0.02203 0.02212 0.02223 0.02238 Eigenvalues --- 0.02254 0.02269 0.02277 0.02296 0.02452 Eigenvalues --- 0.02518 0.02686 0.02921 0.03828 0.04745 Eigenvalues --- 0.04867 0.04946 0.05405 0.05604 0.05658 Eigenvalues --- 0.05708 0.05900 0.06341 0.06842 0.06983 Eigenvalues --- 0.07427 0.07999 0.08341 0.09307 0.12263 Eigenvalues --- 0.13138 0.13556 0.14845 0.15667 0.15930 Eigenvalues --- 0.15947 0.15966 0.15989 0.16000 0.16003 Eigenvalues --- 0.16031 0.16083 0.16133 0.16522 0.16860 Eigenvalues --- 0.17908 0.18206 0.19722 0.20890 0.21951 Eigenvalues --- 0.22470 0.22488 0.22643 0.23388 0.23797 Eigenvalues --- 0.24075 0.24150 0.24540 0.24842 0.24957 Eigenvalues --- 0.24998 0.25395 0.25851 0.26130 0.27134 Eigenvalues --- 0.27626 0.28291 0.29106 0.29907 0.30864 Eigenvalues --- 0.31815 0.32577 0.33417 0.34251 0.34446 Eigenvalues --- 0.34493 0.34558 0.34751 0.34865 0.35169 Eigenvalues --- 0.35385 0.35397 0.35420 0.35450 0.35483 Eigenvalues --- 0.35526 0.35612 0.35803 0.35881 0.36039 Eigenvalues --- 0.36246 0.40641 0.41327 0.42566 0.42726 Eigenvalues --- 0.43062 0.43528 0.44240 0.45129 0.45595 Eigenvalues --- 0.46391 0.46961 0.47010 0.47507 0.47766 Eigenvalues --- 0.47834 0.48051 0.48869 0.49284 0.50360 Eigenvalues --- 0.53121 0.54104 0.56145 0.57165 0.61103 Eigenvalues --- 0.61755 0.65049 1.26484 Eigenvalue 1 is 4.13D-07 Eigenvector: D92 D91 D90 D89 D66 1 -0.47391 -0.46655 -0.43335 -0.42599 0.15779 D65 D68 D67 D64 D63 1 0.15625 0.14759 0.14606 0.14135 0.13981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.31209297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38735 0.05058 0.56207 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94785 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 -0.00000 -0.00000 0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 -0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 -0.00000 0.00000 -0.00000 2.02987 A30 1.92496 0.00000 -0.00000 0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.657945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702397 2.567317 2 9 0 -3.564853 -1.123673 1.733696 3 9 0 -6.998865 -1.094728 -1.439054 4 8 0 -0.862917 0.286126 -1.253081 5 7 0 -2.130316 2.033803 0.730931 6 7 0 1.549482 -1.022086 0.232254 7 7 0 -1.827221 2.736092 -0.380891 8 7 0 -3.508319 3.733240 0.739138 9 7 0 8.649968 0.932169 -1.676148 10 6 0 -1.553555 -0.210353 -0.135649 11 6 0 -0.885177 -1.562763 0.261396 12 6 0 -1.430486 0.801081 1.026824 13 6 0 -3.029084 -0.453242 -0.475032 14 6 0 -0.803297 -2.512723 -0.934641 15 6 0 0.478636 -1.383551 0.871191 16 6 0 -3.962356 -0.893977 0.463681 17 6 0 -3.506434 -0.242237 -1.770078 18 6 0 2.650074 -0.968147 1.057084 19 6 0 -5.297375 -1.116854 0.171817 20 6 0 -4.837847 -0.452393 -2.114280 21 6 0 -3.134211 2.638708 1.382304 22 6 0 2.402179 -1.305786 2.364555 23 6 0 -5.712296 -0.886656 -1.131002 24 6 0 3.945756 -0.567256 0.491174 25 6 0 -2.683463 3.743209 -0.332720 26 6 0 5.118690 -0.564360 1.260694 27 6 0 4.019809 -0.175262 -0.853212 28 6 0 6.328873 -0.179699 0.709275 29 6 0 5.225106 0.211038 -1.416341 30 6 0 6.388949 0.211483 -0.636086 31 6 0 7.635377 0.608719 -1.209564 32 1 0 -1.527616 -2.010130 1.026102 33 1 0 -0.372797 1.031088 1.179115 34 1 0 -1.846717 0.399870 1.950830 35 1 0 -0.147293 -2.099195 -1.702060 36 1 0 -1.794232 -2.673875 -1.366761 37 1 0 -0.404506 -3.479781 -0.617657 38 1 0 -1.062260 1.240207 -1.313473 39 1 0 -2.799451 0.089402 -2.522147 40 1 0 -5.985151 -1.457703 0.936421 41 1 0 -5.196029 -0.285549 -3.123826 42 1 0 -3.547712 2.257683 2.305800 43 1 0 3.084943 -1.341294 3.201450 44 1 0 -2.703791 4.507544 -1.097526 45 1 0 5.093530 -0.869071 2.301631 46 1 0 3.113784 -0.177621 -1.448570 47 1 0 7.230037 -0.181855 1.313012 48 1 0 5.271506 0.513571 -2.457119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433097 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599224 4.267181 6.292154 0.000000 5 N 5.062684 3.610138 6.180559 2.932061 0.000000 6 N 2.560014 5.331141 8.710498 3.120465 4.809163 7 N 5.919198 4.731663 6.522331 2.773613 1.349528 8 N 7.143260 4.958019 6.343320 4.780134 2.187931 9 N 9.346074 12.847388 15.781334 9.544178 11.100548 10 C 3.852404 2.893774 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660237 2.959707 6.378204 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417499 2.906462 14 C 3.915956 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016640 4.301700 16 C 5.223992 1.350447 3.589023 3.734493 3.464057 17 C 6.250343 3.613416 3.610179 2.744930 3.650905 18 C 2.535390 6.253584 9.967385 4.387616 5.654221 19 C 6.531340 2.332626 2.343174 4.864474 4.502167 20 C 7.396606 4.108291 2.353407 4.133660 4.648346 21 C 5.944799 3.803215 6.069115 4.199841 1.340895 22 C 1.710662 6.003050 10.143550 5.126629 5.862175 23 C 7.490733 3.588062 1.339197 4.990671 4.982615 24 C 3.975977 7.633001 11.126038 5.185944 6.613747 25 C 7.060958 5.360361 6.576648 4.014085 2.087915 26 C 4.699281 8.714384 12.425984 6.543853 7.718757 27 C 4.971957 8.069615 11.072480 4.920751 6.724100 28 C 6.073620 9.991313 13.530750 7.469248 8.744023 29 C 6.289087 9.432262 12.293535 6.090674 7.876261 30 C 6.761399 10.318754 13.475330 7.278449 8.818587 31 C 8.185795 11.709360 14.734838 8.504526 10.058089 32 H 2.767667 2.331701 6.070380 3.302922 4.099241 33 H 3.265104 3.890987 7.434963 2.590514 2.072482 34 H 3.397832 2.306582 6.345846 3.353482 2.058718 35 H 4.380765 4.943256 6.929803 2.530505 5.189750 36 H 4.785033 3.892436 5.439406 3.105137 5.164833 37 H 3.825866 4.589978 7.060364 3.846552 5.932683 38 H 5.196695 4.597406 6.380515 0.976553 2.439288 39 H 6.458756 4.491057 4.495591 2.323659 3.848500 40 H 6.934628 2.570033 2.608112 5.837135 5.205055 41 H 8.352131 5.192178 2.596815 4.754194 5.444000 42 H 5.850255 3.429455 6.096970 4.874505 2.130574 43 H 2.445817 6.813329 11.103074 6.170652 6.685333 44 H 7.995420 6.361435 7.067514 4.607970 3.129140 45 H 4.430203 8.680724 12.659766 7.032049 7.942149 46 H 4.902782 7.458286 10.154154 4.008419 6.094359 47 H 6.772693 10.844060 14.521324 8.502926 9.636606 48 H 7.112996 9.915884 12.417129 6.255605 8.201326 6 7 8 9 10 6 N 0.000000 7 N 5.089397 0.000000 8 N 6.960704 2.252745 0.000000 9 N 7.607760 10.709964 12.708405 0.000000 10 C 3.228483 2.969272 4.487570 10.382215 0.000000 11 C 2.494142 4.447486 5.929313 10.044788 1.559931 12 C 3.582665 2.425558 3.605234 10.437376 1.545798 13 C 4.667665 3.409573 4.385260 11.822111 1.533415 14 C 3.019804 5.376349 7.009332 10.088674 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295289 4.657592 12.922245 2.574658 17 C 5.493613 3.690534 4.701126 12.213361 2.546784 18 C 1.376430 5.986262 7.754350 6.861522 4.434791 19 C 6.847779 5.214658 5.200576 14.217660 3.864255 20 C 6.828524 4.715395 5.237286 13.565771 3.841892 21 C 6.054832 2.196944 1.323488 12.293627 3.594413 22 C 2.313933 6.462358 7.935222 7.769852 4.806124 23 C 7.389873 5.364772 5.449621 14.487234 4.329346 24 C 2.452761 6.708194 8.609238 5.392141 5.546414 25 C 6.398832 1.322783 1.352540 11.753868 4.116574 26 C 3.742520 7.863426 9.652289 4.830586 6.825977 27 C 2.828049 6.548804 8.630451 4.831356 5.619477 28 C 4.876448 8.729958 10.586894 3.509128 7.927642 29 C 4.212917 7.561968 9.660472 3.509588 6.911439 30 C 5.069137 8.599083 10.594807 2.591009 7.969426 31 C 6.463473 9.734124 11.736355 1.162633 9.287661 32 H 3.327906 4.959438 6.082091 10.933550 2.142320 33 H 2.967697 2.730569 4.162536 9.464281 2.159623 34 H 4.063204 3.300794 3.916692 11.118396 2.193561 35 H 2.789405 5.286554 7.160534 9.304926 2.828240 36 H 4.057792 5.499161 6.958738 11.053533 2.764507 37 H 3.252796 6.381007 7.968828 10.127646 3.498829 38 H 3.785292 1.921600 4.051127 9.723878 1.932036 39 H 5.266435 3.540505 4.941258 11.511523 2.708778 40 H 7.579994 6.050754 5.754955 15.057348 4.726972 41 H 7.570183 5.291774 5.824218 13.974629 4.711949 42 H 6.406080 3.226031 2.152499 12.899469 4.003566 43 H 3.357925 7.320355 8.676692 7.741389 5.825026 44 H 7.101792 2.102375 2.149452 11.917465 4.950435 45 H 4.106826 8.251662 9.880003 5.631647 7.110414 46 H 2.446494 5.834654 7.995820 5.650908 4.848596 47 H 5.843179 9.665280 11.444195 3.491753 8.902299 48 H 4.841945 7.722839 9.882695 3.492727 7.245326 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636033 1.396256 3.627673 4.915251 18 C 3.672151 4.447702 5.904689 4.275332 2.218617 19 C 4.435577 4.400266 2.450294 4.834194 5.824307 20 C 4.743454 4.800817 2.441057 4.681250 6.168070 21 C 4.895604 2.530991 3.608449 6.110535 5.430697 22 C 3.911013 4.573590 6.187786 4.755678 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937787 5.573441 7.042368 5.326471 3.582132 25 C 5.633839 3.474828 4.213064 6.560032 6.142633 26 C 6.167806 6.694090 8.331346 6.609505 4.727885 27 C 5.217892 5.847521 7.064502 5.360290 4.119883 28 C 7.359074 7.827542 9.436565 7.682012 5.975010 29 C 6.580025 7.114360 8.334206 6.632689 5.504952 30 C 7.540977 8.016013 9.442835 7.696677 6.304587 31 C 8.915094 9.339610 10.742347 9.001678 7.714767 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798714 1.093070 3.463423 4.148722 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123056 35 H 2.165039 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692815 1.093000 3.440827 37 H 2.163039 4.699227 4.008577 1.093030 2.718600 38 H 3.219970 2.409443 2.727480 3.780881 3.745828 39 H 3.760612 3.869851 2.130228 3.643606 4.942691 40 H 5.145526 5.084806 3.426292 5.609417 6.464542 41 H 5.628006 5.708588 3.426351 5.389706 7.026208 42 H 5.085713 2.870560 3.918050 6.386630 5.614995 43 H 4.945182 5.450493 7.189331 5.796371 3.496388 44 H 6.480945 4.457807 5.010260 7.274789 6.979161 45 H 6.355211 6.854001 8.594163 6.924423 4.858817 46 H 4.564459 5.266481 6.225638 4.589156 3.712084 47 H 8.298765 8.720822 10.417308 8.661371 6.871732 48 H 7.043169 7.558917 8.588550 6.955547 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813398 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742934 4.286712 6.824450 4.499867 4.968237 22 C 6.655089 7.289584 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794488 1.469611 9.264961 9.162601 25 C 4.875789 4.315908 7.250866 5.541417 5.041667 26 C 9.121913 9.147793 2.509694 10.487389 10.513592 27 C 8.121929 7.582181 2.480740 9.420573 8.951266 28 C 10.318910 10.143193 3.778383 11.676333 11.521391 29 C 9.442723 8.750451 3.760199 10.724185 10.108921 30 C 10.468097 9.970477 4.270543 11.789290 11.343136 31 C 11.813775 11.188309 5.698898 13.120285 12.550928 32 H 2.736800 3.854840 4.305786 3.967219 4.821428 33 H 4.135536 4.487625 3.626236 5.466239 5.743156 34 H 2.891639 4.124574 4.784495 4.168018 5.118430 35 H 4.549472 3.838848 4.088693 5.567742 4.988304 36 H 3.349526 3.001194 5.341947 4.130805 3.841531 37 H 4.529235 4.629441 4.294593 5.490615 5.573102 38 H 4.015417 2.894843 4.927251 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152434 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674002 4.781640 7.097734 4.359209 5.342852 43 H 7.573632 8.328882 2.219606 8.915846 9.582157 44 H 5.761751 4.863844 7.955464 6.322323 5.494448 45 H 9.240550 9.535782 2.743937 10.609826 10.876863 46 H 7.364892 6.628335 2.668007 8.617158 7.984178 47 H 11.247140 11.170538 4.654010 12.613984 12.548042 48 H 9.786546 8.837167 4.627852 11.012304 10.161184 21 22 23 24 25 21 C 0.000000 22 C 6.868439 0.000000 23 C 5.038990 8.845298 0.000000 24 C 7.822930 2.537245 9.798543 0.000000 25 C 2.089115 7.657114 5.589878 7.950186 0.000000 26 C 8.853520 3.024509 11.096592 1.402835 9.053603 27 C 8.005995 3.774763 9.762024 1.402326 7.781978 28 C 9.896784 4.407601 12.201482 2.424256 9.884187 29 C 9.143531 4.956294 10.996050 2.425097 8.729028 30 C 10.032741 5.215389 12.161044 2.801133 9.740317 31 C 11.261556 6.620122 13.431407 4.229508 10.819998 32 H 4.931503 4.210801 4.840128 5.685581 6.023561 33 H 3.201739 3.816640 6.125735 4.655950 3.870455 34 H 2.644476 4.597124 5.108379 6.051336 4.134327 35 H 6.393958 4.864839 5.724126 4.889802 6.514671 36 H 6.129962 5.779641 4.312883 6.390401 6.560407 37 H 6.991926 4.636521 5.929625 5.351363 7.579341 38 H 3.676410 5.657942 5.116608 5.621734 3.139298 39 H 4.675014 7.272094 3.372335 7.416813 4.261144 40 H 5.010714 8.509404 2.162125 9.980684 6.289781 41 H 5.753919 9.428466 2.144576 9.834623 5.507645 42 H 1.081207 6.935630 5.136526 8.211285 3.148889 43 H 7.604445 1.080658 9.816734 2.947155 8.462685 44 H 3.134863 8.476540 6.176537 8.514343 1.081457 45 H 8.991407 2.727279 11.337952 2.164771 9.417779 46 H 7.415051 4.039686 8.860207 2.146300 7.087037 47 H 10.741416 5.067265 13.189918 3.407412 10.788515 48 H 9.482270 5.898444 11.151822 3.408553 8.844500 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428376 32 H 6.805783 6.137792 8.073121 7.516540 8.388709 33 H 5.719139 4.988048 6.826356 6.224580 7.048966 34 H 7.065616 6.527600 8.289610 7.834806 8.634456 35 H 6.234117 4.667634 7.172149 5.855040 7.014128 36 H 7.690388 6.349006 8.747323 7.589222 8.707676 37 H 6.521778 5.527196 7.615096 6.778833 7.731546 38 H 6.934475 5.295548 7.793362 6.371871 7.552327 39 H 8.799673 7.025503 9.687146 8.101303 9.380769 40 H 11.144439 10.244349 12.382249 11.575408 12.584805 41 H 11.211386 9.492077 12.146078 10.571762 11.859494 42 H 9.174023 8.553710 10.297410 9.747073 10.563090 43 H 2.916554 4.321329 4.252448 5.321092 5.296626 44 H 9.616477 8.197266 10.335559 9.023803 10.067124 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367499 3.256690 0.000000 34 H 9.997091 2.600971 1.779444 0.000000 35 H 8.255017 3.058772 4.260363 4.740988 0.000000 36 H 9.985873 2.497485 4.714734 4.522949 1.776257 37 H 9.039132 2.474508 4.855650 4.871220 1.774290 38 H 8.721151 4.031731 2.594626 3.460811 3.484218 39 H 10.529872 4.314588 4.524905 4.583842 3.535031 40 H 13.942530 4.492531 6.144225 4.648251 6.438454 41 H 13.004195 5.801149 6.596393 6.118808 5.549817 42 H 11.838005 4.892100 3.585253 2.543788 6.827018 43 H 6.630689 5.143461 4.655535 5.377451 5.921670 44 H 11.050420 6.955089 4.764700 5.186524 7.109863 45 H 4.579666 6.838755 5.895030 7.064015 6.708873 46 H 4.595678 5.569981 4.530116 6.041191 3.793590 47 H 2.674453 8.951056 7.700146 9.117713 8.197064 48 H 2.674571 8.045493 6.734106 8.373294 6.063007 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982293 4.816128 0.000000 39 H 3.159285 4.701267 2.408958 0.000000 40 H 4.934322 6.135761 6.047776 4.950143 0.000000 41 H 4.512605 6.280341 4.763754 2.499238 4.299101 42 H 6.393955 7.165531 4.506868 5.345129 4.649774 43 H 6.815473 5.597764 6.651915 8.332620 9.349360 44 H 7.243795 8.325524 3.662888 4.643132 7.105522 45 H 8.009725 6.750293 7.443909 9.299820 11.177991 46 H 5.506959 4.896228 4.412236 6.015830 9.493019 47 H 9.738007 8.537567 8.813789 10.741166 13.281973 48 H 7.827730 7.179666 6.477077 8.082357 11.921174 41 42 43 44 45 41 H 0.000000 42 H 6.218184 0.000000 43 H 10.473691 7.599141 0.000000 44 H 5.769825 4.166138 9.284371 0.000000 45 H 11.646936 9.189542 2.251020 10.062826 0.000000 46 H 8.477683 8.025056 4.793501 7.477846 4.296686 47 H 13.194825 11.094902 4.700244 11.246426 2.452406 48 H 10.519144 10.173787 6.343578 9.022510 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006887080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1632 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3475 1383. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003234 -0.000002211 2 9 0.000000457 -0.000002391 -0.000000550 3 9 -0.000000233 0.000001442 0.000000303 4 8 -0.000000109 0.000001512 0.000000702 5 7 0.000000109 -0.000001038 0.000003005 6 7 0.000000109 -0.000000219 -0.000001424 7 7 -0.000000181 0.000000301 0.000003972 8 7 -0.000000051 -0.000001157 0.000005577 9 7 -0.000000408 0.000002541 -0.000000689 10 6 -0.000000024 0.000000087 0.000000177 11 6 0.000000120 -0.000000419 -0.000001641 12 6 0.000000200 -0.000001321 0.000001459 13 6 -0.000000190 0.000000383 0.000000226 14 6 -0.000000099 0.000001081 -0.000002950 15 6 0.000000249 -0.000001095 -0.000001736 16 6 0.000000097 -0.000000838 -0.000000071 17 6 -0.000000456 0.000002022 0.000000504 18 6 0.000000299 -0.000001291 -0.000001693 19 6 0.000000162 -0.000000497 -0.000000082 20 6 -0.000000485 0.000002386 0.000000659 21 6 0.000000175 -0.000001866 0.000004213 22 6 0.000000625 -0.000002848 -0.000002123 23 6 -0.000000247 0.000001150 0.000000178 24 6 0.000000139 -0.000000475 -0.000001465 25 6 -0.000000230 0.000000163 0.000005565 26 6 0.000000363 -0.000001333 -0.000001769 27 6 -0.000000143 0.000001306 -0.000001134 28 6 0.000000104 -0.000000651 -0.000001401 29 6 -0.000000377 0.000001980 -0.000000725 30 6 -0.000000131 0.000001144 -0.000001200 31 6 -0.000000374 0.000001834 -0.000000696 32 1 0.000000342 -0.000001400 -0.000002077 33 1 0.000000200 -0.000001518 0.000001509 34 1 0.000000401 -0.000002563 0.000001015 35 1 -0.000000270 0.000002124 -0.000002505 36 1 -0.000000155 0.000001625 -0.000002845 37 1 0.000000026 0.000000750 -0.000004194 38 1 -0.000000348 0.000001645 0.000001860 39 1 -0.000000558 0.000003006 0.000000884 40 1 0.000000274 -0.000001512 -0.000000378 41 1 -0.000000698 0.000003663 0.000000901 42 1 0.000000364 -0.000003101 0.000003791 43 1 0.000000778 -0.000003899 -0.000002280 44 1 -0.000000469 0.000001214 0.000006410 45 1 0.000000608 -0.000002674 -0.000002116 46 1 -0.000000289 0.000001952 -0.000000796 47 1 0.000000316 -0.000001321 -0.000001713 48 1 -0.000000580 0.000003351 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006410 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 90 DE= -3.09D-11 DEPred=-7.66D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00110 0.00285 0.00324 0.00475 Eigenvalues --- 0.00554 0.00976 0.01175 0.01432 0.01514 Eigenvalues --- 0.01694 0.01823 0.01890 0.02069 0.02076 Eigenvalues --- 0.02135 0.02141 0.02153 0.02171 0.02186 Eigenvalues --- 0.02197 0.02203 0.02213 0.02223 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02297 0.02454 Eigenvalues --- 0.02518 0.02707 0.02915 0.03831 0.04828 Eigenvalues --- 0.04893 0.04976 0.05443 0.05598 0.05688 Eigenvalues --- 0.05714 0.05917 0.06316 0.06848 0.07180 Eigenvalues --- 0.07509 0.08059 0.08649 0.09278 0.12351 Eigenvalues --- 0.13162 0.13870 0.14942 0.15668 0.15893 Eigenvalues --- 0.15938 0.15965 0.15992 0.15999 0.16003 Eigenvalues --- 0.16031 0.16075 0.16147 0.16499 0.16841 Eigenvalues --- 0.17950 0.18162 0.19777 0.20822 0.22001 Eigenvalues --- 0.22481 0.22574 0.22649 0.23375 0.23975 Eigenvalues --- 0.24088 0.24158 0.24511 0.24870 0.24959 Eigenvalues --- 0.24998 0.25420 0.25906 0.26287 0.27129 Eigenvalues --- 0.27929 0.28308 0.29217 0.30272 0.31138 Eigenvalues --- 0.31981 0.32603 0.33504 0.34292 0.34451 Eigenvalues --- 0.34500 0.34565 0.34754 0.34882 0.35158 Eigenvalues --- 0.35391 0.35398 0.35423 0.35452 0.35489 Eigenvalues --- 0.35533 0.35614 0.35802 0.35895 0.36057 Eigenvalues --- 0.36281 0.40582 0.41391 0.42418 0.42729 Eigenvalues --- 0.43086 0.43814 0.44180 0.45220 0.45603 Eigenvalues --- 0.46519 0.46965 0.47024 0.47485 0.47730 Eigenvalues --- 0.47838 0.48260 0.48952 0.49406 0.50383 Eigenvalues --- 0.53032 0.54167 0.56325 0.57161 0.61210 Eigenvalues --- 0.61719 0.65653 1.26498 Eigenvalue 1 is 2.28D-07 Eigenvector: D92 D91 D90 D89 D66 1 0.49811 0.49350 0.45876 0.45415 -0.09735 D68 D65 D64 D67 D63 1 -0.09156 -0.09091 -0.08764 -0.08512 -0.08120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.74230666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84553 0.13414 0.02033 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 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-3.14045 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.591005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702387 2.567318 2 9 0 -3.564853 -1.123680 1.733693 3 9 0 -6.998864 -1.094729 -1.439059 4 8 0 -0.862915 0.286132 -1.253077 5 7 0 -2.130321 2.033802 0.730937 6 7 0 1.549483 -1.022087 0.232253 7 7 0 -1.827226 2.736093 -0.380884 8 7 0 -3.508324 3.733238 0.739148 9 7 0 8.649971 0.932158 -1.676154 10 6 0 -1.553556 -0.210351 -0.135648 11 6 0 -0.885176 -1.562761 0.261394 12 6 0 -1.430489 0.801080 1.026829 13 6 0 -3.029084 -0.453241 -0.475034 14 6 0 -0.803295 -2.512718 -0.934646 15 6 0 0.478636 -1.383549 0.871190 16 6 0 -3.962356 -0.893980 0.463678 17 6 0 -3.506434 -0.242233 -1.770079 18 6 0 2.650075 -0.968145 1.057084 19 6 0 -5.297374 -1.116858 0.171813 20 6 0 -4.837846 -0.452390 -2.114283 21 6 0 -3.134214 2.638705 1.382312 22 6 0 2.402178 -1.305778 2.364556 23 6 0 -5.712295 -0.886656 -1.131007 24 6 0 3.945757 -0.567257 0.491173 25 6 0 -2.683469 3.743209 -0.332710 26 6 0 5.118689 -0.564346 1.260697 27 6 0 4.019814 -0.175281 -0.853218 28 6 0 6.328872 -0.179688 0.709277 29 6 0 5.225111 0.211017 -1.416348 30 6 0 6.388951 0.211476 -0.636089 31 6 0 7.635380 0.608709 -1.209568 32 1 0 -1.527615 -2.010131 1.026099 33 1 0 -0.372801 1.031089 1.179121 34 1 0 -1.846721 0.399866 1.950832 35 1 0 -0.147291 -2.099188 -1.702063 36 1 0 -1.794229 -2.673869 -1.366766 37 1 0 -0.404503 -3.479776 -0.617664 38 1 0 -1.062261 1.240212 -1.313468 39 1 0 -2.799450 0.089408 -2.522147 40 1 0 -5.985151 -1.457709 0.936415 41 1 0 -5.196027 -0.285544 -3.123828 42 1 0 -3.547715 2.257679 2.305808 43 1 0 3.084941 -1.341283 3.201452 44 1 0 -2.703798 4.507545 -1.097515 45 1 0 5.093527 -0.869042 2.301639 46 1 0 3.113790 -0.177651 -1.448579 47 1 0 7.230034 -0.181833 1.313018 48 1 0 5.271514 0.513536 -2.457130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599219 4.267181 6.292156 0.000000 5 N 5.062675 3.610138 6.180559 2.932061 0.000000 6 N 2.560014 5.331142 8.710499 3.120465 4.809168 7 N 5.919189 4.731662 6.522329 2.773613 1.349528 8 N 7.143250 4.958020 6.343321 4.780135 2.187931 9 N 9.346074 12.847391 15.781334 9.544178 11.100558 10 C 3.852400 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363000 2.390088 3.834856 12 C 3.660229 2.959707 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417501 2.906463 14 C 3.915960 4.083585 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016638 4.301700 16 C 5.223991 1.350447 3.589023 3.734494 3.464057 17 C 6.250341 3.613416 3.610179 2.744932 3.650905 18 C 2.535390 6.253585 9.967385 4.387614 5.654223 19 C 6.531338 2.332626 2.343174 4.864475 4.502167 20 C 7.396605 4.108291 2.353407 4.133662 4.648346 21 C 5.944790 3.803217 6.069118 4.199843 1.340895 22 C 1.710662 6.003050 10.143550 5.126624 5.862171 23 C 7.490732 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633002 11.126039 5.185943 6.613752 25 C 7.060949 5.360361 6.576647 4.014085 2.087915 26 C 4.699281 8.714384 12.425984 6.543849 7.718754 27 C 4.971958 8.069618 11.072482 4.920755 6.724117 28 C 6.073621 9.991313 13.530749 7.469245 8.744023 29 C 6.289087 9.432266 12.293537 6.090678 7.876278 30 C 6.761400 10.318756 13.475330 7.278449 8.818596 31 C 8.185795 11.709363 14.734838 8.504526 10.058099 32 H 2.767668 2.331700 6.070381 3.302922 4.099241 33 H 3.265094 3.890986 7.434963 2.590514 2.072482 34 H 3.397825 2.306582 6.345845 3.353482 2.058718 35 H 4.380768 4.943254 6.929802 2.530505 5.189750 36 H 4.785036 3.892434 5.439405 3.105137 5.164832 37 H 3.825874 4.589976 7.060363 3.846551 5.932683 38 H 5.196690 4.597406 6.380515 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323662 3.848501 40 H 6.934627 2.570033 2.608112 5.837136 5.205055 41 H 8.352130 5.192178 2.596815 4.754197 5.444001 42 H 5.850246 3.429460 6.096975 4.874507 2.130574 43 H 2.445817 6.813328 11.103074 6.170646 6.685327 44 H 7.995412 6.361434 7.067512 4.607970 3.129140 45 H 4.430204 8.680723 12.659765 7.032043 7.942139 46 H 4.902782 7.458291 10.154157 4.008429 6.094384 47 H 6.772694 10.844060 14.521323 8.502920 9.636602 48 H 7.112996 9.915889 12.417131 6.255611 8.201350 6 7 8 9 10 6 N 0.000000 7 N 5.089402 0.000000 8 N 6.960709 2.252745 0.000000 9 N 7.607760 10.709975 12.708417 0.000000 10 C 3.228485 2.969271 4.487570 10.382217 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582670 2.425558 3.605234 10.437383 1.545798 13 C 4.667667 3.409571 4.385261 11.822112 1.533415 14 C 3.019801 5.376347 7.009333 10.088669 2.549938 15 C 1.298310 4.884275 6.488051 8.866914 2.553414 16 C 5.518183 4.295288 4.657593 12.922246 2.574658 17 C 5.493614 3.690533 4.701128 12.213361 2.546785 18 C 1.376430 5.986264 7.754351 6.861522 4.434791 19 C 6.847780 5.214656 5.200577 14.217661 3.864255 20 C 6.828525 4.715393 5.237287 13.565770 3.841893 21 C 6.054837 2.196944 1.323488 12.293638 3.594414 22 C 2.313933 6.462354 7.935217 7.769852 4.806122 23 C 7.389874 5.364770 5.449623 14.487234 4.329346 24 C 2.452761 6.708200 8.609244 5.392141 5.546416 25 C 6.398837 1.322783 1.352540 11.753881 4.116574 26 C 3.742520 7.863423 9.652285 4.830587 6.825976 27 C 2.828049 6.548822 8.630470 4.831355 5.619482 28 C 4.876448 8.729958 10.586893 3.509128 7.927641 29 C 4.212917 7.561988 9.660492 3.509588 6.911444 30 C 5.069137 8.599093 10.594817 2.591009 7.969429 31 C 6.463473 9.734135 11.736367 1.162633 9.287664 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967703 2.730570 4.162535 9.464290 2.159623 34 H 4.063209 3.300793 3.916691 11.118404 2.193561 35 H 2.789402 5.286552 7.160534 9.304920 2.828239 36 H 4.057790 5.499159 6.958737 11.053527 2.764507 37 H 3.252793 6.381006 7.968828 10.127639 3.498829 38 H 3.785295 1.921600 4.051128 9.723882 1.932037 39 H 5.266436 3.540504 4.941260 11.511523 2.708779 40 H 7.579995 6.050752 5.754956 15.057349 4.726972 41 H 7.570184 5.291773 5.824220 13.974628 4.711950 42 H 6.406085 3.226031 2.152499 12.899479 4.003568 43 H 3.357925 7.320349 8.676684 7.741390 5.825023 44 H 7.101796 2.102375 2.149452 11.917478 4.950434 45 H 4.106827 8.251651 9.879990 5.631647 7.110411 46 H 2.446493 5.834683 7.995849 5.650908 4.848606 47 H 5.843179 9.665276 11.444188 3.491753 8.902297 48 H 4.841945 7.722867 9.882724 3.492726 7.245334 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815140 4.486442 17 C 3.569547 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447705 5.904689 4.275331 2.218617 19 C 4.435577 4.400266 2.450294 4.834193 5.824307 20 C 4.743455 4.800817 2.441057 4.681250 6.168070 21 C 4.895605 2.530991 3.608451 6.110536 5.430697 22 C 3.911013 4.573587 6.187785 4.755680 2.436432 23 C 5.069218 5.083165 2.796028 5.175028 6.525590 24 C 4.937787 5.573446 7.042369 5.326469 3.582132 25 C 5.633838 3.474828 4.213063 6.560031 6.142633 26 C 6.167806 6.694088 8.331345 6.609507 4.727885 27 C 5.217891 5.847534 7.064506 5.360282 4.119883 28 C 7.359074 7.827543 9.436565 7.682012 5.975010 29 C 6.580024 7.114373 8.334209 6.632680 5.504952 30 C 7.540976 8.016020 9.442837 7.696673 6.304587 31 C 8.915093 9.339618 10.742349 9.001673 7.714767 32 H 1.094368 2.812889 2.632815 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762368 1.089956 2.830300 4.230587 3.123057 35 H 2.165039 4.183897 3.538286 1.090999 2.743274 36 H 2.170679 4.235195 2.692813 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780881 3.745827 39 H 3.760613 3.869852 2.130228 3.643605 4.942691 40 H 5.145525 5.084806 3.426292 5.609416 6.464542 41 H 5.628006 5.708588 3.426351 5.389705 7.026208 42 H 5.085715 2.870560 3.918054 6.386632 5.614996 43 H 4.945182 5.450488 7.189330 5.796373 3.496388 44 H 6.480944 4.457806 5.010259 7.274788 6.979161 45 H 6.355213 6.853994 8.594161 6.924429 4.858818 46 H 4.564458 5.266501 6.225644 4.589142 3.712083 47 H 8.298766 8.720819 10.417307 8.661373 6.871732 48 H 7.043168 7.558935 8.588555 6.955535 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742936 4.286715 6.824452 4.499870 4.968240 22 C 6.655089 7.289583 1.372928 8.007928 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794488 1.469611 9.264962 9.162602 25 C 4.875788 4.315907 7.250867 5.541417 5.041666 26 C 9.121912 9.147792 2.509695 10.487388 10.513592 27 C 8.121932 7.582184 2.480740 9.420576 8.951269 28 C 10.318910 10.143192 3.778383 11.676333 11.521390 29 C 9.442726 8.750454 3.760199 10.724188 10.108923 30 C 10.468099 9.970478 4.270543 11.789291 11.343137 31 C 11.813776 11.188310 5.698898 13.120287 12.550928 32 H 2.736801 3.854841 4.305786 3.967219 4.821429 33 H 4.135536 4.487626 3.626238 5.466239 5.743156 34 H 2.891639 4.124575 4.784498 4.168017 5.118430 35 H 4.549471 3.838847 4.088692 5.567741 4.988304 36 H 3.349524 3.001193 5.341946 4.130803 3.841530 37 H 4.529234 4.629440 4.294592 5.490614 5.573102 38 H 4.015418 2.894844 4.927251 5.069322 4.214410 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916686 3.400383 1.084119 42 H 3.674006 4.781645 7.097736 4.359213 5.342856 43 H 7.573631 8.328881 2.219606 8.915845 9.582156 44 H 5.761750 4.863843 7.955466 6.322321 5.494446 45 H 9.240549 9.535780 2.743938 10.609825 10.876862 46 H 7.364897 6.628341 2.668007 8.617162 7.984182 47 H 11.247139 11.170536 4.654010 12.613983 12.548040 48 H 9.786551 8.837171 4.627852 11.012308 10.161187 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038993 8.845297 0.000000 24 C 7.822935 2.537245 9.798543 0.000000 25 C 2.089115 7.657109 5.589877 7.950191 0.000000 26 C 8.853516 3.024510 11.096592 1.402835 9.053599 27 C 8.006012 3.774763 9.762027 1.402326 7.781998 28 C 9.896783 4.407602 12.201481 2.424256 9.884186 29 C 9.143549 4.956294 10.996052 2.425097 8.729049 30 C 10.032750 5.215390 12.161044 2.801133 9.740328 31 C 11.261567 6.620123 13.431408 4.229508 10.820010 32 H 4.931504 4.210802 4.840129 5.685581 6.023561 33 H 3.201737 3.816635 6.125735 4.655956 3.870455 34 H 2.644476 4.597122 5.108378 6.051342 4.134326 35 H 6.393959 4.864841 5.724125 4.889799 6.514670 36 H 6.129963 5.779643 4.312882 6.390399 6.560406 37 H 6.991927 4.636525 5.929624 5.351360 7.579341 38 H 3.676412 5.657938 5.116608 5.621736 3.139299 39 H 4.675017 7.272093 3.372335 7.416813 4.261144 40 H 5.010716 8.509404 2.162125 9.980685 6.289781 41 H 5.753922 9.428465 2.144576 9.834624 5.507645 42 H 1.081207 6.935625 5.136530 8.211290 3.148889 43 H 7.604437 1.080658 9.816733 2.947156 8.462678 44 H 3.134863 8.476535 6.176535 8.514349 1.081457 45 H 8.991394 2.727280 11.337952 2.164771 9.417766 46 H 7.415077 4.039686 8.860210 2.146300 7.087067 47 H 10.741409 5.067266 13.189917 3.407412 10.788508 48 H 9.482295 5.898444 11.151825 3.408553 8.844530 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805784 6.137791 8.073121 7.516539 8.388708 33 H 5.719137 4.988065 6.826357 6.224596 7.048975 34 H 7.065616 6.527613 8.289612 7.834819 8.634463 35 H 6.234118 4.667624 7.172149 5.855030 7.014123 36 H 7.690389 6.348998 8.747323 7.589214 8.707672 37 H 6.521781 5.527184 7.615097 6.778821 7.731540 38 H 6.934472 5.295558 7.793360 6.371882 7.552331 39 H 8.799672 7.025506 9.687144 8.101306 9.380769 40 H 11.144439 10.244351 12.382249 11.575410 12.584807 41 H 11.211386 9.492079 12.146078 10.571764 11.859494 42 H 9.174020 8.553726 10.297409 9.747090 10.563098 43 H 2.916554 4.321330 4.252449 5.321093 5.296627 44 H 9.616473 8.197286 10.335559 9.023825 10.067136 45 H 1.084911 3.404010 2.130000 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367508 3.256690 0.000000 34 H 9.997099 2.600971 1.779444 0.000000 35 H 8.255012 3.058773 4.260364 4.740989 0.000000 36 H 9.985868 2.497485 4.714734 4.522949 1.776257 37 H 9.039125 2.474508 4.855651 4.871221 1.774290 38 H 8.721155 4.031732 2.594627 3.460812 3.484217 39 H 10.529872 4.314589 4.524906 4.583843 3.535030 40 H 13.942532 4.492531 6.144225 4.648250 6.438453 41 H 13.004195 5.801150 6.596394 6.118808 5.549816 42 H 11.838014 4.892102 3.585251 2.543787 6.827020 43 H 6.630690 5.143461 4.655529 5.377448 5.921672 44 H 11.050433 6.955088 4.764701 5.186523 7.109861 45 H 4.579665 6.838758 5.895021 7.064010 6.708878 46 H 4.595678 5.569979 4.530141 6.041209 3.793575 47 H 2.674453 8.951057 7.700143 9.117712 8.197065 48 H 2.674571 8.045491 6.734127 8.373310 6.062994 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982293 4.816127 0.000000 39 H 3.159284 4.701266 2.408958 0.000000 40 H 4.934320 6.135759 6.047777 4.950143 0.000000 41 H 4.512604 6.280341 4.763755 2.499239 4.299101 42 H 6.393957 7.165533 4.506871 5.345133 4.649778 43 H 6.815475 5.597769 6.651910 8.332618 9.349359 44 H 7.243793 8.325523 3.662888 4.643131 7.105520 45 H 8.009730 6.750303 7.443902 9.299818 11.177990 46 H 5.506946 4.896208 4.412255 6.015835 9.493023 47 H 9.738009 8.537571 8.813784 10.741164 13.281973 48 H 7.827718 7.179648 6.477092 8.082361 11.921177 41 42 43 44 45 41 H 0.000000 42 H 6.218189 0.000000 43 H 10.473691 7.599134 0.000000 44 H 5.769823 4.166138 9.284364 0.000000 45 H 11.646935 9.189530 2.251020 10.062813 0.000000 46 H 8.477687 8.025080 4.793502 7.477877 4.296686 47 H 13.194823 11.094896 4.700245 11.246420 2.452405 48 H 10.519146 10.173810 6.343579 9.022542 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006100902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3524 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003243 -0.000002194 2 9 0.000000434 -0.000002377 -0.000000550 3 9 -0.000000251 0.000001450 0.000000302 4 8 -0.000000348 0.000001481 0.000000653 5 7 0.000000123 -0.000001125 0.000003150 6 7 0.000000162 -0.000000224 -0.000001541 7 7 -0.000000233 0.000000428 0.000003919 8 7 0.000000027 -0.000001117 0.000005562 9 7 -0.000000353 0.000002543 -0.000000665 10 6 0.000000040 0.000000089 0.000000176 11 6 0.000000147 -0.000000410 -0.000001673 12 6 0.000000190 -0.000001420 0.000001450 13 6 -0.000000033 0.000000447 0.000000224 14 6 -0.000000076 0.000001117 -0.000002881 15 6 0.000000208 -0.000001098 -0.000001725 16 6 0.000000145 -0.000000834 -0.000000023 17 6 -0.000000405 0.000002046 0.000000547 18 6 0.000000310 -0.000001212 -0.000001681 19 6 0.000000090 -0.000000498 -0.000000130 20 6 -0.000000459 0.000002398 0.000000628 21 6 0.000000083 -0.000001839 0.000004142 22 6 0.000000617 -0.000002888 -0.000002123 23 6 -0.000000214 0.000001115 0.000000243 24 6 0.000000099 -0.000000456 -0.000001484 25 6 -0.000000304 0.000000241 0.000005503 26 6 0.000000238 -0.000001380 -0.000001759 27 6 -0.000000164 0.000001239 -0.000000946 28 6 0.000000212 -0.000000596 -0.000001561 29 6 -0.000000314 0.000002043 -0.000000788 30 6 -0.000000093 0.000001118 -0.000001074 31 6 -0.000000452 0.000001834 -0.000000758 32 1 0.000000320 -0.000001399 -0.000002080 33 1 0.000000219 -0.000001537 0.000001494 34 1 0.000000409 -0.000002589 0.000001028 35 1 -0.000000279 0.000002117 -0.000002500 36 1 -0.000000176 0.000001610 -0.000002867 37 1 0.000000036 0.000000730 -0.000004186 38 1 -0.000000372 0.000001575 0.000001951 39 1 -0.000000548 0.000003024 0.000000844 40 1 0.000000279 -0.000001502 -0.000000395 41 1 -0.000000673 0.000003658 0.000000918 42 1 0.000000409 -0.000003135 0.000003767 43 1 0.000000775 -0.000003924 -0.000002271 44 1 -0.000000462 0.000001210 0.000006416 45 1 0.000000560 -0.000002697 -0.000002125 46 1 -0.000000315 0.000001977 -0.000000805 47 1 0.000000299 -0.000001341 -0.000001741 48 1 -0.000000575 0.000003353 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006416 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 91 DE= 1.55D-11 DEPred=-2.59D-12 R=-5.97D+00 Trust test=-5.97D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00082 0.00272 0.00319 0.00503 Eigenvalues --- 0.00556 0.00979 0.01224 0.01432 0.01507 Eigenvalues --- 0.01618 0.01824 0.01910 0.02061 0.02075 Eigenvalues --- 0.02134 0.02140 0.02150 0.02170 0.02186 Eigenvalues --- 0.02197 0.02204 0.02212 0.02222 0.02239 Eigenvalues --- 0.02255 0.02269 0.02278 0.02298 0.02454 Eigenvalues --- 0.02518 0.02712 0.02901 0.03827 0.04756 Eigenvalues --- 0.04856 0.04943 0.05390 0.05608 0.05641 Eigenvalues --- 0.05703 0.05902 0.06265 0.06850 0.07156 Eigenvalues --- 0.07462 0.08048 0.08578 0.09281 0.12121 Eigenvalues --- 0.12780 0.13732 0.14861 0.15599 0.15918 Eigenvalues --- 0.15936 0.15965 0.15998 0.16003 0.16028 Eigenvalues --- 0.16058 0.16126 0.16137 0.16458 0.16841 Eigenvalues --- 0.17970 0.18242 0.19772 0.20848 0.21991 Eigenvalues --- 0.22474 0.22540 0.22666 0.23367 0.23874 Eigenvalues --- 0.24073 0.24173 0.24534 0.24866 0.24971 Eigenvalues --- 0.25010 0.25403 0.25916 0.26224 0.27117 Eigenvalues --- 0.27669 0.28284 0.29346 0.30771 0.31334 Eigenvalues --- 0.32211 0.32671 0.33792 0.34324 0.34453 Eigenvalues --- 0.34535 0.34615 0.34816 0.34881 0.35213 Eigenvalues --- 0.35374 0.35389 0.35419 0.35439 0.35496 Eigenvalues --- 0.35554 0.35631 0.35808 0.35893 0.36105 Eigenvalues --- 0.36470 0.40571 0.41548 0.42655 0.42807 Eigenvalues --- 0.43148 0.43619 0.44386 0.45387 0.45607 Eigenvalues --- 0.46504 0.46943 0.47024 0.47685 0.47745 Eigenvalues --- 0.47805 0.48281 0.49012 0.49556 0.50557 Eigenvalues --- 0.53255 0.54322 0.56237 0.57394 0.61200 Eigenvalues --- 0.61811 0.65643 1.27264 Eigenvalue 1 is 2.27D-07 Eigenvector: D92 D91 D90 D89 D14 1 -0.50245 -0.49522 -0.46412 -0.45688 0.07268 D102 D15 D13 D104 D86 1 -0.07243 0.07176 0.06970 -0.06524 -0.06349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.95929881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08577 0.91423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89774 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 -0.00000 -0.00000 0.00000 0.00000 1.86944 A3 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 -0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 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2.07342 -0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 -0.00000 0.00000 0.00000 2.09959 A75 2.09102 -0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 0.00000 -0.00000 0.00000 0.00000 2.09316 A78 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09025 A79 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 -0.00000 -0.00000 0.00000 0.00000 2.09280 A81 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 -0.00000 -0.00000 0.00000 0.00000 2.09454 A83 2.09593 0.00000 -0.00000 -0.00000 -0.00000 2.09593 A84 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D1 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 -0.00000 0.00000 0.00000 3.12358 D3 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00410 D4 3.13641 0.00000 -0.00000 -0.00000 -0.00000 3.13641 D5 -2.80974 -0.00000 0.00000 -0.00001 -0.00000 -2.80975 D6 -0.72973 0.00000 0.00000 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0.00000 0.00508 D25 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D26 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13836 -0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92267 0.00000 0.00000 -0.00001 -0.00001 -0.92268 D31 1.24537 0.00000 0.00000 -0.00001 -0.00001 1.24536 D32 -2.98937 0.00000 0.00000 -0.00001 -0.00001 -2.98938 D33 -2.99324 0.00000 0.00000 -0.00001 -0.00001 -2.99324 D34 -0.82519 -0.00000 0.00000 -0.00001 -0.00001 -0.82520 D35 1.22325 0.00000 0.00000 -0.00001 -0.00001 1.22324 D36 1.17386 0.00000 0.00000 -0.00001 -0.00001 1.17386 D37 -2.94128 -0.00000 0.00000 -0.00001 -0.00001 -2.94129 D38 -0.89284 0.00000 0.00000 -0.00001 -0.00001 -0.89284 D39 1.16710 -0.00000 -0.00000 0.00000 0.00000 1.16710 D40 -0.91740 -0.00000 -0.00000 0.00000 0.00000 -0.91740 D41 -3.01838 -0.00000 -0.00000 0.00000 0.00000 -3.01838 D42 -3.06479 -0.00000 -0.00000 -0.00000 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0.00000 0.00299 D79 0.00212 0.00000 -0.00000 0.00000 0.00000 0.00212 D80 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 0.00000 0.00000 -0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D86 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13940 D87 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.07852 0.00000 0.00001 -0.00000 0.00001 -3.07851 D90 0.06352 0.00000 0.00001 0.00000 0.00001 0.06353 D91 0.06507 0.00000 0.00001 0.00000 0.00001 0.06508 D92 -3.07608 0.00000 0.00001 0.00001 0.00001 -3.07606 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D96 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D100 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D101 -3.13856 -0.00000 -0.00000 0.00000 0.00000 -3.13855 D102 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D103 0.00259 -0.00000 0.00000 0.00000 0.00000 0.00259 D104 -3.13429 0.00000 0.00000 0.00000 0.00000 -3.13429 D105 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D106 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D108 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D109 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13554 0.00000 -0.00000 -0.00000 -0.00000 3.13554 D112 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 D113 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D114 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D121 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.007123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750524 -1.702337 2.567334 2 9 0 -3.564859 -1.123700 1.733682 3 9 0 -6.998853 -1.094738 -1.439088 4 8 0 -0.862905 0.286148 -1.253056 5 7 0 -2.130342 2.033802 0.730953 6 7 0 1.549488 -1.022088 0.232257 7 7 0 -1.827239 2.736100 -0.380860 8 7 0 -3.508357 3.733228 0.739158 9 7 0 8.649976 0.932117 -1.676182 10 6 0 -1.553556 -0.210343 -0.135638 11 6 0 -0.885171 -1.562752 0.261402 12 6 0 -1.430506 0.801083 1.026845 13 6 0 -3.029081 -0.453240 -0.475036 14 6 0 -0.803284 -2.512703 -0.934643 15 6 0 0.478640 -1.383534 0.871200 16 6 0 -3.962356 -0.893991 0.463667 17 6 0 -3.506425 -0.242225 -1.770083 18 6 0 2.650080 -0.968134 1.057088 19 6 0 -5.297372 -1.116873 0.171793 20 6 0 -4.837834 -0.452385 -2.114295 21 6 0 -3.134246 2.638695 1.382321 22 6 0 2.402179 -1.305737 2.364567 23 6 0 -5.712287 -0.886662 -1.131026 24 6 0 3.945763 -0.567262 0.491170 25 6 0 -2.683489 3.743210 -0.332691 26 6 0 5.118697 -0.564349 1.260692 27 6 0 4.019819 -0.175299 -0.853226 28 6 0 6.328880 -0.179701 0.709266 29 6 0 5.225117 0.210988 -1.416361 30 6 0 6.388959 0.211451 -0.636104 31 6 0 7.635386 0.608675 -1.209589 32 1 0 -1.527608 -2.010130 1.026104 33 1 0 -0.372820 1.031098 1.179150 34 1 0 -1.846745 0.399864 1.950843 35 1 0 -0.147283 -2.099164 -1.702058 36 1 0 -1.794217 -2.673859 -1.366764 37 1 0 -0.404486 -3.479761 -0.617667 38 1 0 -1.062257 1.240228 -1.313448 39 1 0 -2.799438 0.089426 -2.522143 40 1 0 -5.985150 -1.457734 0.936390 41 1 0 -5.196012 -0.285532 -3.123841 42 1 0 -3.547756 2.257662 2.305811 43 1 0 3.084941 -1.341225 3.201465 44 1 0 -2.703816 4.507550 -1.097492 45 1 0 5.093537 -0.869035 2.301636 46 1 0 3.113795 -0.177671 -1.448585 47 1 0 7.230043 -0.181843 1.313005 48 1 0 5.271519 0.513497 -2.457146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433094 0.000000 3 F 8.744909 4.675427 0.000000 4 O 4.599197 4.267180 6.292163 0.000000 5 N 5.062649 3.610142 6.180553 2.932061 0.000000 6 N 2.560013 5.331149 8.710500 3.120462 4.809191 7 N 5.919159 4.731667 6.522327 2.773613 1.349527 8 N 7.143225 4.958026 6.343309 4.780135 2.187931 9 N 9.346075 12.847402 15.781324 9.544172 11.100597 10 C 3.852387 2.893771 5.668544 1.404325 2.473833 11 C 2.830602 3.088867 6.363003 2.390087 3.834857 12 C 3.660206 2.959708 6.378201 2.405261 1.448074 13 C 5.010157 2.369601 4.135215 2.417505 2.906462 14 C 3.915975 4.083575 6.375748 2.817537 5.020558 15 C 1.747120 4.142616 7.831585 3.016628 4.301702 16 C 5.223991 1.350447 3.589023 3.734497 3.464057 17 C 6.250338 3.613416 3.610179 2.744939 3.650902 18 C 2.535391 6.253594 9.967388 4.387602 5.654239 19 C 6.531342 2.332626 2.343174 4.864479 4.502165 20 C 7.396606 4.108291 2.353407 4.133670 4.648341 21 C 5.944767 3.803222 6.069107 4.199843 1.340895 22 C 1.710663 6.003056 10.143555 5.126604 5.862163 23 C 7.490736 3.588062 1.339197 4.990679 4.982611 24 C 3.975979 7.633014 11.126039 5.185936 6.613780 25 C 7.060919 5.360366 6.576642 4.014085 2.087914 26 C 4.699284 8.714398 12.425986 6.543840 7.718781 27 C 4.971958 8.069628 11.072476 4.920751 6.724153 28 C 6.073623 9.991327 13.530749 7.469236 8.744055 29 C 6.289087 9.432276 12.293530 6.090676 7.876318 30 C 6.761401 10.318769 13.475326 7.278443 8.818633 31 C 8.185796 11.709374 14.734831 8.504521 10.058138 32 H 2.767673 2.331697 6.070389 3.302922 4.099242 33 H 3.265061 3.890985 7.434961 2.590513 2.072481 34 H 3.397810 2.306582 6.345839 3.353482 2.058716 35 H 4.380781 4.943244 6.929793 2.530501 5.189747 36 H 4.785049 3.892419 5.439401 3.105143 5.164830 37 H 3.825900 4.589969 7.060364 3.846549 5.932683 38 H 5.196666 4.597409 6.380519 0.976553 2.439291 39 H 6.458748 4.491057 4.495591 2.323670 3.848496 40 H 6.934632 2.570032 2.608113 5.837139 5.205053 41 H 8.352132 5.192178 2.596814 4.754205 5.443995 42 H 5.850230 3.429465 6.096960 4.874507 2.130576 43 H 2.445818 6.813335 11.103080 6.170623 6.685313 44 H 7.995380 6.361440 7.067507 4.607969 3.129139 45 H 4.430208 8.680739 12.659772 7.032033 7.942162 46 H 4.902781 7.458298 10.154149 4.008429 6.094421 47 H 6.772696 10.844075 14.521325 8.502911 9.636632 48 H 7.112996 9.915897 12.417120 6.255611 8.201393 6 7 8 9 10 6 N 0.000000 7 N 5.089419 0.000000 8 N 6.960731 2.252745 0.000000 9 N 7.607758 10.710007 12.708467 0.000000 10 C 3.228492 2.969270 4.487568 10.382223 0.000000 11 C 2.494140 4.447485 5.929314 10.044782 1.559932 12 C 3.582693 2.425556 3.605233 10.437415 1.545798 13 C 4.667671 3.409572 4.385258 11.822112 1.533416 14 C 3.019789 5.376346 7.009329 10.088646 2.549937 15 C 1.298309 4.884272 6.488053 8.866912 2.553412 16 C 5.518187 4.295290 4.657593 12.922250 2.574657 17 C 5.493615 3.690532 4.701119 12.213352 2.546787 18 C 1.376430 5.986270 7.754368 6.861521 4.434794 19 C 6.847783 5.214657 5.200573 14.217661 3.864255 20 C 6.828525 4.715391 5.237276 13.565759 3.841894 21 C 6.054862 2.196944 1.323488 12.293687 3.594412 22 C 2.313932 6.462337 7.935210 7.769853 4.806115 23 C 7.389876 5.364770 5.449613 14.487227 4.329347 24 C 2.452761 6.708218 8.609275 5.392140 5.546422 25 C 6.398854 1.322783 1.352540 11.753920 4.116572 26 C 3.742520 7.863440 9.652317 4.830587 6.825981 27 C 2.828049 6.548852 8.630510 4.831354 5.619490 28 C 4.876447 8.729980 10.586932 3.509129 7.927647 29 C 4.212916 7.562022 9.660538 3.509586 6.911453 30 C 5.069136 8.599122 10.594862 2.591008 7.969436 31 C 6.463471 9.734167 11.736416 1.162633 9.287671 32 H 3.327904 4.959438 6.082094 10.933544 2.142323 33 H 2.967735 2.730568 4.162534 9.464331 2.159624 34 H 4.063236 3.300791 3.916689 11.118442 2.193562 35 H 2.789391 5.286549 7.160528 9.304896 2.828237 36 H 4.057780 5.499159 6.958731 11.053505 2.764507 37 H 3.252774 6.381005 7.968826 10.127606 3.498829 38 H 3.785300 1.921601 4.051129 9.723887 1.932038 39 H 5.266436 3.540501 4.941249 11.511509 2.708781 40 H 7.579998 6.050754 5.754954 15.057351 4.726971 41 H 7.570184 5.291771 5.824206 13.974611 4.711953 42 H 6.406113 3.226032 2.152499 12.899534 4.003567 43 H 3.357925 7.320324 8.676670 7.741391 5.825015 44 H 7.101812 2.102375 2.149452 11.917516 4.950432 45 H 4.106827 8.251662 9.880017 5.631647 7.110416 46 H 2.446493 5.834716 7.995889 5.650905 4.848615 47 H 5.843178 9.665295 11.444226 3.491756 8.902302 48 H 4.841944 7.722907 9.882775 3.492724 7.245343 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523828 2.526740 0.000000 14 C 1.529587 3.901541 3.067051 0.000000 15 C 1.504644 2.905445 3.870646 2.485844 0.000000 16 C 3.155506 3.098502 1.395144 3.815133 4.486444 17 C 3.569551 3.636033 1.396256 3.627672 4.915251 18 C 3.672150 4.447721 5.904692 4.275325 2.218618 19 C 4.435578 4.400264 2.450294 4.834188 5.824310 20 C 4.743458 4.800816 2.441057 4.681249 6.168072 21 C 4.895606 2.530990 3.608448 6.110533 5.430701 22 C 3.911014 4.573583 6.187785 4.755686 2.436432 23 C 5.069221 5.083163 2.796028 5.175025 6.525593 24 C 4.937785 5.573471 7.042372 5.326456 3.582132 25 C 5.633838 3.474826 4.213062 6.560028 6.142631 26 C 6.167806 6.694113 8.331350 6.609496 4.727886 27 C 5.217888 5.847566 7.064508 5.360262 4.119882 28 C 7.359072 7.827570 9.436568 7.681998 5.975010 29 C 6.580020 7.114407 8.334211 6.632659 5.504951 30 C 7.540973 8.016052 9.442840 7.696654 6.304586 31 C 8.915089 9.339650 10.742350 9.001653 7.714765 32 H 1.094368 2.812890 2.632821 2.149827 2.107522 33 H 2.798718 1.093070 3.463424 4.148728 2.578810 34 H 2.762371 1.089956 2.830299 4.230589 3.123067 35 H 2.165039 4.183899 3.538278 1.090998 2.743275 36 H 2.170678 4.235194 2.692808 1.093000 3.440828 37 H 2.163040 4.699230 4.008574 1.093030 2.718603 38 H 3.219971 2.409446 2.727483 3.780880 3.745821 39 H 3.760616 3.869851 2.130228 3.643606 4.942689 40 H 5.145524 5.084803 3.426292 5.609408 6.464544 41 H 5.628011 5.708587 3.426351 5.389707 7.026210 42 H 5.085718 2.870561 3.918051 6.386631 5.615004 43 H 4.945183 5.450478 7.189328 5.796382 3.496389 44 H 6.480943 4.457805 5.010258 7.274785 6.979157 45 H 6.355214 6.854015 8.594167 6.924423 4.858820 46 H 4.564454 5.266534 6.225645 4.589120 3.712082 47 H 8.298764 8.720845 10.417311 8.661361 6.871732 48 H 7.043163 7.558970 8.588556 6.955511 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639424 6.813398 0.000000 19 C 1.384606 2.782693 7.997991 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742935 4.286708 6.824472 4.499865 4.968230 22 C 6.655093 7.289580 1.372928 8.007934 8.556062 23 C 2.367564 2.385271 8.644285 1.386539 1.385670 24 C 7.914914 7.794487 1.469612 9.264967 9.162600 25 C 4.875789 4.315902 7.250876 5.541416 5.041660 26 C 9.121921 9.147791 2.509695 10.487396 10.513591 27 C 8.121936 7.582180 2.480741 9.420577 8.951262 28 C 10.318918 10.143190 3.778383 11.676339 11.521387 29 C 9.442730 8.750448 3.760199 10.724188 10.108915 30 C 10.468105 9.970473 4.270543 11.789294 11.343130 31 C 11.813781 11.188304 5.698898 13.120288 12.550919 32 H 2.736805 3.854849 4.305786 3.967225 4.821438 33 H 4.135535 4.487627 3.626259 5.466237 5.743156 34 H 2.891637 4.124573 4.784522 4.168013 5.118426 35 H 4.549461 3.838839 4.088686 5.567731 4.988296 36 H 3.349512 3.001194 5.341941 4.130793 3.841530 37 H 4.529230 4.629441 4.294583 5.490612 5.573103 38 H 4.015421 2.894846 4.927246 5.069325 4.214413 39 H 3.351798 1.084167 6.605042 3.866798 2.148246 40 H 2.152433 3.866075 8.649940 1.083436 3.410827 41 H 3.842179 2.165466 8.916685 3.400383 1.084119 42 H 3.674004 4.781637 7.097762 4.359205 5.342845 43 H 7.573635 8.328877 2.219606 8.915852 9.582156 44 H 5.761752 4.863838 7.955472 6.322321 5.494440 45 H 9.240560 9.535781 2.743939 10.609836 10.876864 46 H 7.364899 6.628336 2.668008 8.617160 7.984175 47 H 11.247148 11.170533 4.654010 12.613991 12.548037 48 H 9.786553 8.837164 4.627852 11.012305 10.161176 21 22 23 24 25 21 C 0.000000 22 C 6.868431 0.000000 23 C 5.038983 8.845301 0.000000 24 C 7.822969 2.537246 9.798544 0.000000 25 C 2.089115 7.657094 5.589872 7.950214 0.000000 26 C 8.853551 3.024512 11.096595 1.402835 9.053621 27 C 8.006053 3.774764 9.762023 1.402326 7.782031 28 C 9.896823 4.407603 12.201482 2.424255 9.884215 29 C 9.143595 4.956294 10.996047 2.425097 8.729089 30 C 10.032795 5.215391 12.161042 2.801132 9.740364 31 C 11.261614 6.620123 13.431403 4.229507 10.820049 32 H 4.931506 4.210805 4.840137 5.685580 6.023562 33 H 3.201737 3.816625 6.125734 4.655989 3.870453 34 H 2.644474 4.597129 5.108374 6.051374 4.134324 35 H 6.393955 4.864845 5.724116 4.889785 6.514664 36 H 6.129957 5.779647 4.312877 6.390387 6.560403 37 H 6.991927 4.636536 5.929625 5.351340 7.579339 38 H 3.676414 5.657919 5.116612 5.621738 3.139299 39 H 4.675009 7.272086 3.372335 7.416808 4.261136 40 H 5.010713 8.509411 2.162126 9.980691 6.289781 41 H 5.753910 9.428464 2.144576 9.834619 5.507636 42 H 1.081208 6.935631 5.136518 8.211330 3.148889 43 H 7.604429 1.080658 9.816737 2.947156 8.462655 44 H 3.134862 8.476517 6.176532 8.514368 1.081457 45 H 8.991425 2.727284 11.337958 2.164772 9.417782 46 H 7.415117 4.039686 8.860205 2.146300 7.087103 47 H 10.741449 5.067267 13.189919 3.407412 10.788535 48 H 9.482344 5.898444 11.151817 3.408553 8.844575 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788039 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716710 2.451632 2.451593 1.428375 32 H 6.805784 6.137788 8.073120 7.516535 8.388706 33 H 5.719166 4.988108 6.826391 6.224641 7.049016 34 H 7.065649 6.527648 8.289647 7.834856 8.634501 35 H 6.234107 4.667603 7.172134 5.855007 7.014103 36 H 7.690380 6.348980 8.747310 7.589193 8.707654 37 H 6.521764 5.527154 7.615074 6.778788 7.731511 38 H 6.934471 5.295566 7.793361 6.371892 7.552337 39 H 8.799666 7.025499 9.687137 8.101297 9.380760 40 H 11.144449 10.244353 12.382257 11.575412 12.584811 41 H 11.211382 9.492070 12.146071 10.571752 11.859484 42 H 9.174063 8.553771 10.297457 9.747140 10.563150 43 H 2.916557 4.321330 4.252450 5.321093 5.296628 44 H 9.616491 8.197317 10.335583 9.023863 10.067169 45 H 1.084911 3.404011 2.129999 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146352 3.872743 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788612 0.000000 33 H 8.367550 3.256689 0.000000 34 H 9.997137 2.600973 1.779444 0.000000 35 H 8.254990 3.058773 4.260371 4.740991 0.000000 36 H 9.985848 2.497485 4.714737 4.522946 1.776257 37 H 9.039094 2.474510 4.855656 4.871225 1.774290 38 H 8.721161 4.031734 2.594630 3.460814 3.484212 39 H 10.529861 4.314597 4.524907 4.583841 3.535024 40 H 13.942535 4.492535 6.144222 4.648245 6.438442 41 H 13.004182 5.801160 6.596394 6.118805 5.549810 42 H 11.838068 4.892105 3.585253 2.543787 6.827017 43 H 6.630690 5.143466 4.655511 5.377450 5.921679 44 H 11.050470 6.955090 4.764699 5.186521 7.109855 45 H 4.579664 6.838760 5.895044 7.064041 6.708872 46 H 4.595677 5.569974 4.530188 6.041243 3.793549 47 H 2.674454 8.951056 7.700174 9.117746 8.197052 48 H 2.674571 8.045486 6.734176 8.373348 6.062967 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982296 4.816126 0.000000 39 H 3.159290 4.701268 2.408959 0.000000 40 H 4.934308 6.135756 6.047780 4.950144 0.000000 41 H 4.512608 6.280344 4.763758 2.499240 4.299101 42 H 6.393950 7.165534 4.506874 5.345125 4.649771 43 H 6.815483 5.597785 6.651887 8.332609 9.349368 44 H 7.243791 8.325520 3.662887 4.643123 7.105522 45 H 8.009725 6.750294 7.443899 9.299814 11.178003 46 H 5.506926 4.896174 4.412268 6.015828 9.493022 47 H 9.737996 8.537551 8.813784 10.741156 13.281983 48 H 7.827694 7.179611 6.477106 8.082351 11.921176 41 42 43 44 45 41 H 0.000000 42 H 6.218175 0.000000 43 H 10.473689 7.599135 0.000000 44 H 5.769815 4.166137 9.284336 0.000000 45 H 11.646934 9.189569 2.251025 10.062825 0.000000 46 H 8.477677 8.025123 4.793502 7.477911 4.296687 47 H 13.194817 11.094944 4.700247 11.246442 2.452404 48 H 10.519131 10.173862 6.343579 9.022587 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480056 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758357 0.0624458 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004838336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2276 2055. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000003244 -0.000002213 2 9 0.000000382 -0.000002341 -0.000000556 3 9 -0.000000331 0.000001430 0.000000298 4 8 -0.000001127 0.000001596 0.000000570 5 7 0.000000046 -0.000001135 0.000003733 6 7 0.000000417 -0.000000197 -0.000002095 7 7 -0.000000380 0.000000613 0.000003649 8 7 0.000000155 -0.000001079 0.000005753 9 7 -0.000000279 0.000002530 -0.000000570 10 6 0.000000180 -0.000000146 -0.000000017 11 6 0.000000036 -0.000000195 -0.000001691 12 6 0.000000059 -0.000001760 0.000001494 13 6 0.000000464 0.000000684 0.000000229 14 6 0.000000050 0.000001195 -0.000002576 15 6 0.000000088 -0.000001330 -0.000001625 16 6 0.000000179 -0.000000812 0.000000040 17 6 -0.000000182 0.000002078 0.000000813 18 6 0.000000233 -0.000000993 -0.000001667 19 6 0.000000040 -0.000000547 -0.000000104 20 6 -0.000000402 0.000002466 0.000000519 21 6 -0.000000124 -0.000002022 0.000004116 22 6 0.000000467 -0.000003045 -0.000001951 23 6 -0.000000131 0.000001071 0.000000317 24 6 0.000000085 -0.000000322 -0.000001531 25 6 -0.000000381 0.000000650 0.000005045 26 6 -0.000000149 -0.000001508 -0.000001627 27 6 -0.000000260 0.000000974 -0.000000397 28 6 0.000000571 -0.000000444 -0.000001829 29 6 -0.000000283 0.000002195 -0.000001204 30 6 -0.000000303 0.000000936 -0.000000524 31 6 -0.000000101 0.000001982 -0.000001170 32 1 0.000000255 -0.000001315 -0.000002127 33 1 0.000000289 -0.000001575 0.000001441 34 1 0.000000452 -0.000002736 0.000001164 35 1 -0.000000280 0.000002113 -0.000002526 36 1 -0.000000256 0.000001586 -0.000002934 37 1 0.000000050 0.000000698 -0.000004136 38 1 -0.000000358 0.000001321 0.000002133 39 1 -0.000000571 0.000003059 0.000000695 40 1 0.000000256 -0.000001487 -0.000000486 41 1 -0.000000593 0.000003644 0.000000987 42 1 0.000000637 -0.000003174 0.000003548 43 1 0.000000733 -0.000003945 -0.000002257 44 1 -0.000000439 0.000001234 0.000006391 45 1 0.000000407 -0.000002670 -0.000002203 46 1 -0.000000395 0.000001990 -0.000000826 47 1 0.000000287 -0.000001316 -0.000001832 48 1 -0.000000506 0.000003294 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000845 RMS 0.000000163 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 66 92 DE= -2.73D-12 DEPred=-1.01D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00025 0.00277 0.00305 0.00371 Eigenvalues --- 0.00556 0.00960 0.01159 0.01406 0.01510 Eigenvalues --- 0.01702 0.01822 0.01889 0.02061 0.02075 Eigenvalues --- 0.02129 0.02137 0.02152 0.02171 0.02185 Eigenvalues --- 0.02197 0.02206 0.02212 0.02223 0.02238 Eigenvalues --- 0.02257 0.02269 0.02277 0.02298 0.02446 Eigenvalues --- 0.02518 0.02710 0.02937 0.03852 0.04716 Eigenvalues --- 0.04827 0.04939 0.05487 0.05547 0.05657 Eigenvalues --- 0.05814 0.05893 0.06055 0.06851 0.06964 Eigenvalues --- 0.07494 0.08072 0.08438 0.09249 0.12292 Eigenvalues --- 0.13256 0.14237 0.14677 0.15335 0.15782 Eigenvalues --- 0.15931 0.15957 0.15988 0.16003 0.16009 Eigenvalues --- 0.16031 0.16060 0.16141 0.16567 0.16839 Eigenvalues --- 0.17959 0.17962 0.19691 0.21380 0.22022 Eigenvalues --- 0.22141 0.22509 0.22786 0.23295 0.23648 Eigenvalues --- 0.24129 0.24265 0.24526 0.24837 0.24876 Eigenvalues --- 0.25004 0.25394 0.25893 0.26079 0.27189 Eigenvalues --- 0.27656 0.28233 0.29174 0.29926 0.31409 Eigenvalues --- 0.31887 0.32861 0.33267 0.34319 0.34445 Eigenvalues --- 0.34493 0.34587 0.34722 0.34878 0.35152 Eigenvalues --- 0.35340 0.35395 0.35417 0.35440 0.35495 Eigenvalues --- 0.35549 0.35611 0.35854 0.35929 0.36066 Eigenvalues --- 0.36306 0.40084 0.41302 0.42123 0.42721 Eigenvalues --- 0.43013 0.43598 0.43919 0.45285 0.45615 Eigenvalues --- 0.46629 0.46912 0.47038 0.47402 0.47713 Eigenvalues --- 0.47967 0.48030 0.48994 0.49674 0.50431 Eigenvalues --- 0.53087 0.54050 0.56391 0.57302 0.61282 Eigenvalues --- 0.62122 0.65617 1.26458 Eigenvalue 1 is 3.16D-06 Eigenvector: D92 D91 D90 D89 D66 1 0.42582 0.41456 0.37552 0.36427 -0.21816 D65 D68 D64 D67 D63 1 -0.20889 -0.20830 -0.20388 -0.19903 -0.19461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.66585919D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14280 0.11634 0.74086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 -0.00000 0.00000 -0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 -0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 -0.00000 0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 0.00000 -0.00000 2.65001 R42 2.04366 0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 -0.00000 0.00000 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 0.00000 -0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 -0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96953 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 0.00000 -0.00000 1.94579 A26 1.90590 0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 -0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 -0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 -0.00000 1.89124 A36 1.98255 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.839255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702390 2.567318 2 9 0 -3.564853 -1.123675 1.733695 3 9 0 -6.998865 -1.094729 -1.439055 4 8 0 -0.862915 0.286128 -1.253080 5 7 0 -2.130318 2.033803 0.730933 6 7 0 1.549482 -1.022087 0.232253 7 7 0 -1.827225 2.736091 -0.380890 8 7 0 -3.508320 3.733240 0.739143 9 7 0 8.649969 0.932166 -1.676150 10 6 0 -1.553555 -0.210352 -0.135649 11 6 0 -0.885177 -1.562762 0.261395 12 6 0 -1.430487 0.801080 1.026826 13 6 0 -3.029084 -0.453242 -0.475033 14 6 0 -0.803296 -2.512721 -0.934644 15 6 0 0.478636 -1.383550 0.871191 16 6 0 -3.962356 -0.893977 0.463680 17 6 0 -3.506434 -0.242237 -1.770079 18 6 0 2.650075 -0.968146 1.057085 19 6 0 -5.297374 -1.116855 0.171816 20 6 0 -4.837847 -0.452393 -2.114281 21 6 0 -3.134210 2.638708 1.382309 22 6 0 2.402178 -1.305781 2.364556 23 6 0 -5.712296 -0.886656 -1.131004 24 6 0 3.945756 -0.567257 0.491174 25 6 0 -2.683467 3.743208 -0.332716 26 6 0 5.118690 -0.564358 1.260695 27 6 0 4.019811 -0.175268 -0.853214 28 6 0 6.328873 -0.179697 0.709275 29 6 0 5.225108 0.211031 -1.416343 30 6 0 6.388950 0.211480 -0.636087 31 6 0 7.635378 0.608715 -1.209565 32 1 0 -1.527616 -2.010131 1.026100 33 1 0 -0.372799 1.031089 1.179117 34 1 0 -1.846719 0.399869 1.950830 35 1 0 -0.147291 -2.099192 -1.702061 36 1 0 -1.794230 -2.673872 -1.366764 37 1 0 -0.404506 -3.479779 -0.617660 38 1 0 -1.062261 1.240209 -1.313473 39 1 0 -2.799450 0.089403 -2.522148 40 1 0 -5.985151 -1.457705 0.936420 41 1 0 -5.196029 -0.285549 -3.123827 42 1 0 -3.547709 2.257683 2.305807 43 1 0 3.084942 -1.341286 3.201452 44 1 0 -2.703797 4.507543 -1.097523 45 1 0 5.093530 -0.869064 2.301633 46 1 0 3.113786 -0.177629 -1.448573 47 1 0 7.230037 -0.181851 1.313014 48 1 0 5.271509 0.513561 -2.457122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744903 4.675427 0.000000 4 O 4.599221 4.267181 6.292156 0.000000 5 N 5.062678 3.610137 6.180559 2.932061 0.000000 6 N 2.560014 5.331141 8.710499 3.120465 4.809166 7 N 5.919193 4.731661 6.522327 2.773613 1.349528 8 N 7.143253 4.958019 6.343322 4.780136 2.187931 9 N 9.346074 12.847388 15.781334 9.544177 11.100551 10 C 3.852402 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088872 6.363000 2.390089 3.834856 12 C 3.660232 2.959707 6.378204 2.405261 1.448075 13 C 5.010162 2.369601 4.135215 2.417501 2.906463 14 C 3.915958 4.083586 6.375751 2.817537 5.020559 15 C 1.747120 4.142614 7.831582 3.016639 4.301700 16 C 5.223991 1.350447 3.589023 3.734494 3.464056 17 C 6.250341 3.613416 3.610179 2.744932 3.650906 18 C 2.535390 6.253584 9.967385 4.387614 5.654222 19 C 6.531338 2.332626 2.343174 4.864475 4.502167 20 C 7.396605 4.108291 2.353407 4.133662 4.648347 21 C 5.944792 3.803216 6.069119 4.199844 1.340895 22 C 1.710662 6.003049 10.143550 5.126626 5.862172 23 C 7.490732 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633001 11.126039 5.185943 6.613749 25 C 7.060952 5.360359 6.576647 4.014085 2.087915 26 C 4.699281 8.714384 12.425984 6.543852 7.718757 27 C 4.971957 8.069615 11.072481 4.920751 6.724106 28 C 6.073621 9.991313 13.530750 7.469246 8.744024 29 C 6.289087 9.432263 12.293536 6.090675 7.876267 30 C 6.761400 10.318754 13.475330 7.278448 8.818590 31 C 8.185795 11.709360 14.734838 8.504525 10.058093 32 H 2.767668 2.331701 6.070380 3.302922 4.099241 33 H 3.265098 3.890986 7.434963 2.590513 2.072482 34 H 3.397827 2.306581 6.345845 3.353482 2.058718 35 H 4.380767 4.943256 6.929804 2.530505 5.189750 36 H 4.785035 3.892436 5.439406 3.105136 5.164832 37 H 3.825871 4.589977 7.060363 3.846551 5.932683 38 H 5.196693 4.597406 6.380514 0.976553 2.439289 39 H 6.458755 4.491057 4.495591 2.323662 3.848502 40 H 6.934626 2.570033 2.608112 5.837136 5.205054 41 H 8.352130 5.192178 2.596815 4.754196 5.444001 42 H 5.850248 3.429459 6.096977 4.874507 2.130574 43 H 2.445817 6.813327 11.103074 6.170648 6.685329 44 H 7.995416 6.361432 7.067510 4.607970 3.129140 45 H 4.430204 8.680724 12.659766 7.032047 7.942148 46 H 4.902782 7.458287 10.154155 4.008421 6.094367 47 H 6.772694 10.844060 14.521324 8.502923 9.636606 48 H 7.112996 9.915884 12.417130 6.255605 8.201333 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709969 12.708409 0.000000 10 C 3.228484 2.969271 4.487571 10.382215 0.000000 11 C 2.494142 4.447485 5.929314 10.044787 1.559931 12 C 3.582667 2.425558 3.605234 10.437378 1.545798 13 C 4.667666 3.409570 4.385262 11.822111 1.533415 14 C 3.019802 5.376347 7.009333 10.088671 2.549938 15 C 1.298310 4.884276 6.488051 8.866914 2.553414 16 C 5.518182 4.295286 4.657593 12.922245 2.574658 17 C 5.493614 3.690532 4.701129 12.213360 2.546785 18 C 1.376430 5.986264 7.754350 6.861522 4.434791 19 C 6.847779 5.214654 5.200577 14.217660 3.864255 20 C 6.828525 4.715392 5.237289 13.565770 3.841893 21 C 6.054835 2.196944 1.323488 12.293630 3.594414 22 C 2.313933 6.462357 7.935218 7.769852 4.806122 23 C 7.389874 5.364769 5.449624 14.487233 4.329346 24 C 2.452761 6.708198 8.609241 5.392140 5.546415 25 C 6.398835 1.322783 1.352540 11.753873 4.116574 26 C 3.742520 7.863429 9.652288 4.830587 6.825977 27 C 2.828049 6.548812 8.630457 4.831355 5.619478 28 C 4.876448 8.729961 10.586894 3.509128 7.927642 29 C 4.212917 7.561977 9.660478 3.509588 6.911441 30 C 5.069137 8.599088 10.594810 2.591009 7.969427 31 C 6.463473 9.734130 11.736359 1.162633 9.287662 32 H 3.327906 4.959437 6.082092 10.933549 2.142321 33 H 2.967700 2.730570 4.162535 9.464284 2.159623 34 H 4.063206 3.300793 3.916691 11.118398 2.193561 35 H 2.789403 5.286552 7.160535 9.304922 2.828240 36 H 4.057791 5.499158 6.958738 11.053529 2.764507 37 H 3.252795 6.381006 7.968829 10.127643 3.498829 38 H 3.785294 1.921600 4.051129 9.723880 1.932036 39 H 5.266436 3.540504 4.941262 11.511523 2.708779 40 H 7.579994 6.050750 5.754956 15.057348 4.726972 41 H 7.570184 5.291772 5.824223 13.974628 4.711950 42 H 6.406082 3.226031 2.152499 12.899470 4.003568 43 H 3.357925 7.320352 8.676686 7.741389 5.825024 44 H 7.101795 2.102375 2.149452 11.917472 4.950434 45 H 4.106826 8.251662 9.880000 5.631647 7.110414 46 H 2.446493 5.834664 7.995829 5.650908 4.848599 47 H 5.843179 9.665283 11.444194 3.491753 8.902299 48 H 4.841945 7.722849 9.882704 3.492726 7.245328 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815141 4.486442 17 C 3.569547 3.636034 1.396256 3.627673 4.915251 18 C 3.672151 4.447703 5.904689 4.275332 2.218617 19 C 4.435577 4.400265 2.450294 4.834195 5.824307 20 C 4.743454 4.800817 2.441057 4.681250 6.168070 21 C 4.895605 2.530991 3.608452 6.110536 5.430696 22 C 3.911013 4.573588 6.187786 4.755679 2.436432 23 C 5.069218 5.083165 2.796028 5.175029 6.525590 24 C 4.937787 5.573443 7.042368 5.326470 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142633 26 C 6.167806 6.694090 8.331346 6.609505 4.727885 27 C 5.217892 5.847525 7.064503 5.360287 4.119883 28 C 7.359074 7.827543 9.436565 7.682011 5.975010 29 C 6.580024 7.114364 8.334207 6.632685 5.504952 30 C 7.540976 8.016015 9.442836 7.696675 6.304587 31 C 8.915093 9.339612 10.742348 9.001676 7.714767 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830300 4.230587 3.123056 35 H 2.165039 4.183897 3.538288 1.090999 2.743274 36 H 2.170679 4.235195 2.692814 1.093000 3.440828 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219971 2.409444 2.727480 3.780880 3.745829 39 H 3.760612 3.869853 2.130228 3.643604 4.942691 40 H 5.145526 5.084805 3.426292 5.609417 6.464542 41 H 5.628006 5.708589 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918055 6.386633 5.614995 43 H 4.945182 5.450489 7.189330 5.796373 3.496388 44 H 6.480944 4.457806 5.010258 7.274788 6.979161 45 H 6.355212 6.854000 8.594163 6.924424 4.858817 46 H 4.564459 5.266487 6.225639 4.589151 3.712083 47 H 8.298765 8.720822 10.417308 8.661371 6.871732 48 H 7.043169 7.558922 8.588551 6.955543 6.135823 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639418 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742936 4.286717 6.824450 4.499870 4.968242 22 C 6.655089 7.289584 1.372928 8.007928 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794488 1.469611 9.264962 9.162602 25 C 4.875787 4.315908 7.250867 5.541415 5.041666 26 C 9.121913 9.147794 2.509695 10.487389 10.513593 27 C 8.121930 7.582183 2.480740 9.420574 8.951267 28 C 10.318910 10.143193 3.778383 11.676333 11.521391 29 C 9.442723 8.750452 3.760199 10.724186 10.108922 30 C 10.468097 9.970478 4.270543 11.789290 11.343137 31 C 11.813775 11.188310 5.698898 13.120285 12.550928 32 H 2.736800 3.854840 4.305786 3.967219 4.821428 33 H 4.135536 4.487626 3.626237 5.466239 5.743156 34 H 2.891639 4.124575 4.784495 4.168017 5.118430 35 H 4.549472 3.838848 4.088692 5.567743 4.988305 36 H 3.349526 3.001192 5.341946 4.130805 3.841530 37 H 4.529235 4.629440 4.294593 5.490615 5.573101 38 H 4.015417 2.894843 4.927252 5.069321 4.214409 39 H 3.351799 1.084167 6.605046 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674007 4.781647 7.097733 4.359215 5.342859 43 H 7.573631 8.328881 2.219606 8.915845 9.582157 44 H 5.761749 4.863843 7.955466 6.322319 5.494445 45 H 9.240550 9.535782 2.743937 10.609826 10.876864 46 H 7.364893 6.628337 2.668007 8.617159 7.984180 47 H 11.247140 11.170538 4.654010 12.613984 12.548042 48 H 9.786547 8.837168 4.627852 11.012305 10.161185 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038994 8.845297 0.000000 24 C 7.822932 2.537245 9.798543 0.000000 25 C 2.089115 7.657111 5.589876 7.950189 0.000000 26 C 8.853518 3.024510 11.096592 1.402835 9.053604 27 C 8.006000 3.774763 9.762025 1.402326 7.781986 28 C 9.896783 4.407602 12.201482 2.424256 9.884189 29 C 9.143537 4.956294 10.996051 2.425097 8.729036 30 C 10.032743 5.215390 12.161044 2.801133 9.740323 31 C 11.261559 6.620122 13.431407 4.229507 10.820003 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816637 6.125735 4.655952 3.870455 34 H 2.644476 4.597122 5.108379 6.051338 4.134326 35 H 6.393960 4.864840 5.724127 4.889800 6.514671 36 H 6.129964 5.779642 4.312883 6.390399 6.560405 37 H 6.991928 4.636524 5.929624 5.351362 7.579341 38 H 3.676413 5.657941 5.116607 5.621737 3.139299 39 H 4.675019 7.272094 3.372335 7.416814 4.261145 40 H 5.010716 8.509403 2.162125 9.980684 6.289779 41 H 5.753924 9.428466 2.144576 9.834624 5.507645 42 H 1.081207 6.935624 5.136533 8.211285 3.148889 43 H 7.604438 1.080658 9.816733 2.947156 8.462680 44 H 3.134863 8.476538 6.176534 8.514348 1.081457 45 H 8.991403 2.727280 11.337953 2.164771 9.417778 46 H 7.415059 4.039686 8.860208 2.146300 7.087048 47 H 10.741413 5.067266 13.189918 3.407412 10.788516 48 H 9.482277 5.898444 11.151823 3.408553 8.844510 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805783 6.137791 8.073121 7.516539 8.388709 33 H 5.719139 4.988054 6.826357 6.224585 7.048969 34 H 7.065617 6.527604 8.289611 7.834810 8.634458 35 H 6.234116 4.667629 7.172148 5.855035 7.014125 36 H 7.690388 6.349002 8.747322 7.589218 8.707674 37 H 6.521779 5.527192 7.615096 6.778829 7.731544 38 H 6.934476 5.295552 7.793363 6.371875 7.552330 39 H 8.799674 7.025505 9.687146 8.101304 9.380769 40 H 11.144439 10.244349 12.382249 11.575408 12.584805 41 H 11.211387 9.492078 12.146079 10.571763 11.859495 42 H 9.174021 8.553714 10.297408 9.747077 10.563091 43 H 2.916554 4.321329 4.252449 5.321093 5.296627 44 H 9.616479 8.197274 10.335563 9.023812 10.067131 45 H 1.084911 3.404010 2.130000 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367502 3.256691 0.000000 34 H 9.997093 2.600971 1.779444 0.000000 35 H 8.255014 3.058773 4.260363 4.740989 0.000000 36 H 9.985870 2.497486 4.714733 4.522949 1.776257 37 H 9.039130 2.474508 4.855650 4.871221 1.774290 38 H 8.721153 4.031732 2.594628 3.460812 3.484217 39 H 10.529872 4.314588 4.524906 4.583843 3.535030 40 H 13.942530 4.492531 6.144224 4.648250 6.438455 41 H 13.004196 5.801149 6.596394 6.118809 5.549817 42 H 11.838005 4.892103 3.585251 2.543787 6.827021 43 H 6.630689 5.143461 4.655531 5.377448 5.921671 44 H 11.050428 6.955088 4.764701 5.186523 7.109862 45 H 4.579665 6.838757 5.895029 7.064015 6.708874 46 H 4.595678 5.569980 4.530124 6.041196 3.793584 47 H 2.674453 8.951056 7.700146 9.117713 8.197063 48 H 2.674571 8.045492 6.734112 8.373298 6.063001 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982291 4.816127 0.000000 39 H 3.159282 4.701265 2.408958 0.000000 40 H 4.934323 6.135760 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763754 2.499239 4.299101 42 H 6.393959 7.165533 4.506871 5.345136 4.649780 43 H 6.815475 5.597768 6.651913 8.332618 9.349358 44 H 7.243792 8.325523 3.662888 4.643131 7.105518 45 H 8.009726 6.750296 7.443909 9.299820 11.177991 46 H 5.506954 4.896221 4.412243 6.015832 9.493020 47 H 9.738006 8.537568 8.813789 10.741166 13.281973 48 H 7.827724 7.179660 6.477082 8.082359 11.921174 41 42 43 44 45 41 H 0.000000 42 H 6.218192 0.000000 43 H 10.473691 7.599133 0.000000 44 H 5.769823 4.166138 9.284367 0.000000 45 H 11.646936 9.189537 2.251021 10.062826 0.000000 46 H 8.477685 8.025063 4.793501 7.477857 4.296686 47 H 13.194825 11.094898 4.700245 11.246428 2.452405 48 H 10.519145 10.173793 6.343578 9.022522 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624460 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006912112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3579 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3005 292. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003204 -0.000002214 2 9 0.000000459 -0.000002412 -0.000000429 3 9 -0.000000230 0.000001450 0.000000299 4 8 -0.000000308 0.000001494 0.000000631 5 7 0.000000063 -0.000001117 0.000003173 6 7 0.000000136 -0.000000268 -0.000001570 7 7 -0.000000185 0.000000343 0.000004020 8 7 -0.000000019 -0.000001144 0.000005599 9 7 -0.000000501 0.000002490 -0.000000606 10 6 0.000000009 0.000000125 0.000000255 11 6 0.000000192 -0.000000469 -0.000001680 12 6 0.000000188 -0.000001330 0.000001451 13 6 -0.000000112 0.000000428 0.000000154 14 6 -0.000000084 0.000001101 -0.000002880 15 6 0.000000210 -0.000001094 -0.000001680 16 6 0.000000098 -0.000000801 -0.000000218 17 6 -0.000000400 0.000002043 0.000000565 18 6 0.000000320 -0.000001206 -0.000001726 19 6 0.000000080 -0.000000508 -0.000000143 20 6 -0.000000369 0.000002413 0.000000658 21 6 0.000000189 -0.000001908 0.000004087 22 6 0.000000536 -0.000002900 -0.000002050 23 6 -0.000000239 0.000001096 0.000000301 24 6 0.000000141 -0.000000449 -0.000001491 25 6 -0.000000311 0.000000302 0.000005453 26 6 0.000000324 -0.000001354 -0.000001745 27 6 -0.000000219 0.000001239 -0.000000992 28 6 0.000000144 -0.000000623 -0.000001473 29 6 -0.000000390 0.000002018 -0.000000831 30 6 -0.000000196 0.000001059 -0.000000960 31 6 -0.000000083 0.000001957 -0.000000930 32 1 0.000000320 -0.000001393 -0.000002082 33 1 0.000000205 -0.000001550 0.000001490 34 1 0.000000419 -0.000002586 0.000001012 35 1 -0.000000275 0.000002122 -0.000002505 36 1 -0.000000175 0.000001611 -0.000002865 37 1 0.000000033 0.000000746 -0.000004193 38 1 -0.000000364 0.000001595 0.000001935 39 1 -0.000000583 0.000003023 0.000000876 40 1 0.000000292 -0.000001508 -0.000000397 41 1 -0.000000690 0.000003665 0.000000906 42 1 0.000000400 -0.000003123 0.000003747 43 1 0.000000802 -0.000003911 -0.000002247 44 1 -0.000000465 0.000001231 0.000006405 45 1 0.000000549 -0.000002670 -0.000002124 46 1 -0.000000308 0.000001956 -0.000000809 47 1 0.000000305 -0.000001314 -0.000001741 48 1 -0.000000559 0.000003338 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000026 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 93 DE= -1.68D-11 DEPred=-3.84D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00076 0.00283 0.00326 0.00453 Eigenvalues --- 0.00558 0.00980 0.01210 0.01425 0.01518 Eigenvalues --- 0.01638 0.01823 0.01902 0.02063 0.02075 Eigenvalues --- 0.02134 0.02144 0.02155 0.02173 0.02185 Eigenvalues --- 0.02197 0.02205 0.02214 0.02222 0.02239 Eigenvalues --- 0.02255 0.02269 0.02277 0.02298 0.02454 Eigenvalues --- 0.02519 0.02739 0.02914 0.03830 0.04814 Eigenvalues --- 0.04905 0.04969 0.05455 0.05581 0.05690 Eigenvalues --- 0.05769 0.05929 0.06226 0.06852 0.07169 Eigenvalues --- 0.07546 0.08048 0.08719 0.09232 0.12398 Eigenvalues --- 0.13042 0.14311 0.15173 0.15442 0.15849 Eigenvalues --- 0.15937 0.15963 0.15992 0.16003 0.16013 Eigenvalues --- 0.16031 0.16066 0.16150 0.16669 0.16756 Eigenvalues --- 0.18091 0.18191 0.19989 0.20980 0.22019 Eigenvalues --- 0.22412 0.22581 0.22791 0.23374 0.23900 Eigenvalues --- 0.24110 0.24231 0.24543 0.24870 0.24954 Eigenvalues --- 0.25010 0.25421 0.25913 0.26255 0.27174 Eigenvalues --- 0.28212 0.28404 0.29220 0.30358 0.31513 Eigenvalues --- 0.32147 0.32836 0.33486 0.34349 0.34452 Eigenvalues --- 0.34502 0.34599 0.34763 0.34883 0.35121 Eigenvalues --- 0.35335 0.35403 0.35418 0.35465 0.35500 Eigenvalues --- 0.35566 0.35618 0.35855 0.35911 0.36069 Eigenvalues --- 0.36383 0.39691 0.41376 0.42212 0.42761 Eigenvalues --- 0.43182 0.43780 0.44048 0.45383 0.45657 Eigenvalues --- 0.46600 0.46921 0.47034 0.47548 0.47680 Eigenvalues --- 0.47956 0.48164 0.49027 0.49653 0.50424 Eigenvalues --- 0.53210 0.54181 0.56512 0.57383 0.61243 Eigenvalues --- 0.61987 0.65985 1.26586 Eigenvalue 1 is 6.04D-07 Eigenvector: D92 D91 D90 D89 D102 1 0.50620 0.50130 0.46578 0.46089 0.06929 D66 D86 D104 D68 D64 1 -0.06803 0.06711 0.06443 -0.06402 -0.06049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.28495177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60791 0.14506 0.24703 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 0.00000 0.00000 2.73646 R9 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 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-3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D115 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D120 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.621412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702379 2.567320 2 9 0 -3.564854 -1.123681 1.733692 3 9 0 -6.998861 -1.094735 -1.439064 4 8 0 -0.862916 0.286136 -1.253075 5 7 0 -2.130326 2.033804 0.730938 6 7 0 1.549484 -1.022083 0.232253 7 7 0 -1.827231 2.736096 -0.380882 8 7 0 -3.508334 3.733236 0.739147 9 7 0 8.649977 0.932143 -1.676157 10 6 0 -1.553556 -0.210349 -0.135647 11 6 0 -0.885175 -1.562757 0.261396 12 6 0 -1.430493 0.801082 1.026830 13 6 0 -3.029083 -0.453240 -0.475033 14 6 0 -0.803293 -2.512716 -0.934643 15 6 0 0.478638 -1.383544 0.871192 16 6 0 -3.962356 -0.893981 0.463678 17 6 0 -3.506432 -0.242233 -1.770079 18 6 0 2.650076 -0.968140 1.057084 19 6 0 -5.297373 -1.116862 0.171810 20 6 0 -4.837843 -0.452391 -2.114284 21 6 0 -3.134223 2.638704 1.382311 22 6 0 2.402179 -1.305770 2.364557 23 6 0 -5.712293 -0.886660 -1.131009 24 6 0 3.945759 -0.567256 0.491173 25 6 0 -2.683477 3.743210 -0.332709 26 6 0 5.118692 -0.564354 1.260694 27 6 0 4.019815 -0.175274 -0.853217 28 6 0 6.328876 -0.179699 0.709273 29 6 0 5.225113 0.211020 -1.416348 30 6 0 6.388955 0.211470 -0.636091 31 6 0 7.635385 0.608699 -1.209571 32 1 0 -1.527613 -2.010128 1.026101 33 1 0 -0.372805 1.031093 1.179124 34 1 0 -1.846725 0.399868 1.950833 35 1 0 -0.147289 -2.099185 -1.702060 36 1 0 -1.794227 -2.673868 -1.366763 37 1 0 -0.404501 -3.479774 -0.617660 38 1 0 -1.062263 1.240216 -1.313465 39 1 0 -2.799448 0.089411 -2.522146 40 1 0 -5.985150 -1.457715 0.936412 41 1 0 -5.196024 -0.285545 -3.123830 42 1 0 -3.547725 2.257675 2.305806 43 1 0 3.084943 -1.341274 3.201453 44 1 0 -2.703806 4.507546 -1.097513 45 1 0 5.093530 -0.869054 2.301634 46 1 0 3.113790 -0.177637 -1.448577 47 1 0 7.230039 -0.181851 1.313012 48 1 0 5.271516 0.513543 -2.457128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433096 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599218 4.267180 6.292154 0.000000 5 N 5.062674 3.610138 6.180558 2.932061 0.000000 6 N 2.560014 5.331144 8.710498 3.120467 4.809172 7 N 5.919188 4.731663 6.522329 2.773613 1.349528 8 N 7.143250 4.958019 6.343318 4.780135 2.187931 9 N 9.346074 12.847396 15.781336 9.544184 11.100572 10 C 3.852399 2.893773 5.668543 1.404324 2.473834 11 C 2.830600 3.088871 6.363000 2.390089 3.834856 12 C 3.660228 2.959707 6.378204 2.405261 1.448075 13 C 5.010161 2.369601 4.135215 2.417500 2.906462 14 C 3.915960 4.083583 6.375748 2.817538 5.020559 15 C 1.747120 4.142615 7.831582 3.016639 4.301701 16 C 5.223991 1.350447 3.589023 3.734494 3.464056 17 C 6.250340 3.613416 3.610179 2.744930 3.650904 18 C 2.535390 6.253587 9.967385 4.387615 5.654227 19 C 6.531339 2.332626 2.343174 4.864474 4.502166 20 C 7.396605 4.108291 2.353407 4.133660 4.648344 21 C 5.944790 3.803215 6.069114 4.199842 1.340895 22 C 1.710662 6.003052 10.143550 5.126624 5.862173 23 C 7.490733 3.588062 1.339197 4.990671 4.982614 24 C 3.975977 7.633005 11.126039 5.185946 6.613759 25 C 7.060948 5.360361 6.576646 4.014085 2.087915 26 C 4.699280 8.714388 12.425984 6.543853 7.718765 27 C 4.971957 8.069621 11.072481 4.920757 6.724121 28 C 6.073620 9.991318 13.530750 7.469250 8.744036 29 C 6.289087 9.432269 12.293537 6.090682 7.876285 30 C 6.761399 10.318760 13.475331 7.278453 8.818607 31 C 8.185795 11.709367 14.734839 8.504532 10.058112 32 H 2.767668 2.331700 6.070381 3.302922 4.099240 33 H 3.265092 3.890986 7.434963 2.590514 2.072482 34 H 3.397825 2.306582 6.345845 3.353482 2.058718 35 H 4.380769 4.943253 6.929799 2.530507 5.189751 36 H 4.785037 3.892432 5.439402 3.105139 5.164832 37 H 3.825875 4.589974 7.060360 3.846553 5.932683 38 H 5.196688 4.597405 6.380514 0.976553 2.439288 39 H 6.458753 4.491057 4.495591 2.323660 3.848499 40 H 6.934629 2.570033 2.608112 5.837135 5.205054 41 H 8.352130 5.192178 2.596815 4.754194 5.443999 42 H 5.850247 3.429457 6.096970 4.874505 2.130574 43 H 2.445817 6.813330 11.103075 6.170646 6.685329 44 H 7.995410 6.361435 7.067511 4.607970 3.129140 45 H 4.430202 8.680726 12.659766 7.032046 7.942151 46 H 4.902782 7.458292 10.154155 4.008429 6.094384 47 H 6.772693 10.844065 14.521325 8.502926 9.636617 48 H 7.112997 9.915892 12.417131 6.255615 8.201355 6 7 8 9 10 6 N 0.000000 7 N 5.089406 0.000000 8 N 6.960713 2.252745 0.000000 9 N 7.607761 10.709989 12.708436 0.000000 10 C 3.228486 2.969272 4.487570 10.382222 0.000000 11 C 2.494142 4.447486 5.929313 10.044788 1.559931 12 C 3.582673 2.425558 3.605234 10.437393 1.545798 13 C 4.667667 3.409572 4.385259 11.822116 1.533415 14 C 3.019800 5.376349 7.009332 10.088667 2.549938 15 C 1.298310 4.884276 6.488052 8.866915 2.553414 16 C 5.518184 4.295288 4.657591 12.922251 2.574658 17 C 5.493614 3.690532 4.701124 12.213364 2.546784 18 C 1.376430 5.986267 7.754356 6.861522 4.434792 19 C 6.847780 5.214656 5.200575 14.217664 3.864255 20 C 6.828524 4.715392 5.237284 13.565772 3.841892 21 C 6.054842 2.196944 1.323488 12.293655 3.594413 22 C 2.313933 6.462355 7.935219 7.769852 4.806122 23 C 7.389874 5.364770 5.449620 14.487236 4.329346 24 C 2.452761 6.708206 8.609252 5.392141 5.546418 25 C 6.398840 1.322783 1.352540 11.753898 4.116574 26 C 3.742520 7.863434 9.652299 4.830587 6.825979 27 C 2.828050 6.548826 8.630475 4.831356 5.619484 28 C 4.876448 8.729970 10.586910 3.509128 7.927645 29 C 4.212918 7.561994 9.660500 3.509588 6.911447 30 C 5.069137 8.599103 10.594831 2.591009 7.969433 31 C 6.463473 9.734148 11.736384 1.162633 9.287668 32 H 3.327906 4.959437 6.082091 10.933549 2.142320 33 H 2.967708 2.730569 4.162535 9.464302 2.159623 34 H 4.063213 3.300794 3.916692 11.118413 2.193561 35 H 2.789401 5.286555 7.160534 9.304919 2.828240 36 H 4.057789 5.499160 6.958736 11.053526 2.764507 37 H 3.252792 6.381008 7.968827 10.127635 3.498829 38 H 3.785296 1.921599 4.051127 9.723891 1.932036 39 H 5.266435 3.540503 4.941256 11.511525 2.708778 40 H 7.579996 6.050753 5.754955 15.057353 4.726972 41 H 7.570183 5.291772 5.824216 13.974629 4.711949 42 H 6.406089 3.226031 2.152499 12.899496 4.003566 43 H 3.357925 7.320350 8.676687 7.741389 5.825023 44 H 7.101800 2.102375 2.149452 11.917496 4.950434 45 H 4.106825 8.251662 9.880005 5.631647 7.110414 46 H 2.446494 5.834681 7.995848 5.650908 4.848606 47 H 5.843179 9.665291 11.444208 3.491753 8.902302 48 H 4.841946 7.722871 9.882730 3.492727 7.245336 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526739 0.000000 14 C 1.529587 3.901540 3.067054 0.000000 15 C 1.504644 2.905442 3.870645 2.485843 0.000000 16 C 3.155507 3.098502 1.395145 3.815138 4.486443 17 C 3.569547 3.636033 1.396256 3.627672 4.915250 18 C 3.672151 4.447708 5.904690 4.275331 2.218617 19 C 4.435577 4.400265 2.450294 4.834191 5.824307 20 C 4.743454 4.800816 2.441057 4.681248 6.168070 21 C 4.895605 2.530991 3.608449 6.110535 5.430698 22 C 3.911013 4.573589 6.187786 4.755680 2.436432 23 C 5.069218 5.083164 2.796028 5.175026 6.525590 24 C 4.937787 5.573451 7.042370 5.326468 3.582132 25 C 5.633839 3.474828 4.213063 6.560032 6.142634 26 C 6.167806 6.694097 8.331347 6.609503 4.727884 27 C 5.217892 5.847538 7.064507 5.360283 4.119883 28 C 7.359074 7.827552 9.436567 7.682009 5.975010 29 C 6.580025 7.114378 8.334211 6.632681 5.504952 30 C 7.540977 8.016028 9.442840 7.696672 6.304587 31 C 8.915094 9.339627 10.742352 9.001672 7.714767 32 H 1.094368 2.812888 2.632815 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148724 2.578808 34 H 2.762367 1.089956 2.830299 4.230587 3.123058 35 H 2.165038 4.183898 3.538286 1.090999 2.743274 36 H 2.170679 4.235194 2.692812 1.093000 3.440828 37 H 2.163039 4.699227 4.008575 1.093030 2.718601 38 H 3.219970 2.409442 2.727479 3.780882 3.745827 39 H 3.760613 3.869851 2.130228 3.643605 4.942690 40 H 5.145525 5.084806 3.426292 5.609413 6.464543 41 H 5.628006 5.708587 3.426351 5.389704 7.026207 42 H 5.085714 2.870560 3.918051 6.386630 5.614997 43 H 4.945182 5.450489 7.189330 5.796373 3.496388 44 H 6.480945 4.457806 5.010259 7.274789 6.979162 45 H 6.355211 6.854003 8.594162 6.924423 4.858816 46 H 4.564459 5.266501 6.225644 4.589146 3.712084 47 H 8.298765 8.720830 10.417310 8.661369 6.871732 48 H 7.043170 7.558939 8.588557 6.955538 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639420 6.813398 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742934 4.286712 6.824457 4.499867 4.968236 22 C 6.655090 7.289583 1.372928 8.007929 8.556062 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914909 7.794488 1.469611 9.264963 9.162601 25 C 4.875788 4.315906 7.250871 5.541416 5.041664 26 C 9.121915 9.147793 2.509694 10.487390 10.513592 27 C 8.121934 7.582184 2.480740 9.420577 8.951268 28 C 10.318913 10.143194 3.778383 11.676335 11.521391 29 C 9.442728 8.750454 3.760199 10.724189 10.108923 30 C 10.468102 9.970479 4.270543 11.789293 11.343138 31 C 11.813780 11.188312 5.698899 13.120290 12.550930 32 H 2.736801 3.854841 4.305785 3.967219 4.821430 33 H 4.135535 4.487625 3.626243 5.466239 5.743155 34 H 2.891639 4.124574 4.784501 4.168017 5.118429 35 H 4.549469 3.838846 4.088691 5.567739 4.988302 36 H 3.349521 3.001193 5.341945 4.130800 3.841529 37 H 4.529232 4.629440 4.294591 5.490611 5.573101 38 H 4.015417 2.894842 4.927252 5.069321 4.214408 39 H 3.351799 1.084167 6.605045 3.866798 2.148245 40 H 2.152434 3.866075 8.649936 1.083436 3.410826 41 H 3.842179 2.165465 8.916685 3.400383 1.084119 42 H 3.674002 4.781640 7.097741 4.359209 5.342852 43 H 7.573633 8.328880 2.219606 8.915847 9.582156 44 H 5.761750 4.863842 7.955469 6.322321 5.494445 45 H 9.240551 9.535780 2.743936 10.609827 10.876862 46 H 7.364897 6.628339 2.668007 8.617161 7.984180 47 H 11.247143 11.170538 4.654010 12.613987 12.548042 48 H 9.786553 8.837171 4.627853 11.012309 10.161187 21 22 23 24 25 21 C 0.000000 22 C 6.868437 0.000000 23 C 5.038989 8.845298 0.000000 24 C 7.822944 2.537244 9.798543 0.000000 25 C 2.089115 7.657110 5.589875 7.950199 0.000000 26 C 8.853529 3.024509 11.096592 1.402835 9.053611 27 C 8.006017 3.774763 9.762026 1.402326 7.782002 28 C 9.896798 4.407601 12.201483 2.424256 9.884202 29 C 9.143557 4.956294 10.996052 2.425097 8.729057 30 C 10.032763 5.215389 12.161046 2.801133 9.740341 31 C 11.261582 6.620122 13.431409 4.229508 10.820025 32 H 4.931503 4.210802 4.840129 5.685581 6.023561 33 H 3.201738 3.816637 6.125735 4.655962 3.870455 34 H 2.644477 4.597124 5.108378 6.051347 4.134327 35 H 6.393959 4.864840 5.724123 4.889798 6.514672 36 H 6.129960 5.779643 4.312879 6.390398 6.560406 37 H 6.991926 4.636525 5.929622 5.351358 7.579341 38 H 3.676411 5.657937 5.116607 5.621740 3.139298 39 H 4.675014 7.272091 3.372335 7.416813 4.261142 40 H 5.010714 8.509406 2.162125 9.980687 6.289780 41 H 5.753918 9.428464 2.144576 9.834622 5.507642 42 H 1.081207 6.935629 5.136526 8.211299 3.148889 43 H 7.604441 1.080658 9.816734 2.947155 8.462679 44 H 3.134862 8.476536 6.176534 8.514356 1.081457 45 H 8.991409 2.727279 11.337952 2.164770 9.417780 46 H 7.415077 4.039686 8.860209 2.146300 7.087066 47 H 10.741428 5.067265 13.189919 3.407412 10.788527 48 H 9.482302 5.898444 11.151825 3.408553 8.844535 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789101 1.385310 2.426771 0.000000 30 C 2.411071 2.410299 1.402365 1.401188 0.000000 31 C 3.716450 3.716712 2.451632 2.451594 1.428376 32 H 6.805782 6.137791 8.073120 7.516540 8.388709 33 H 5.719147 4.988069 6.826368 6.224602 7.048984 34 H 7.065624 6.527616 8.289621 7.834824 8.634471 35 H 6.234115 4.667626 7.172146 5.855031 7.014122 36 H 7.690386 6.348999 8.747320 7.589215 8.707671 37 H 6.521775 5.527185 7.615091 6.778821 7.731537 38 H 6.934478 5.295560 7.793367 6.371886 7.552338 39 H 8.799672 7.025505 9.687145 8.101306 9.380770 40 H 11.144442 10.244352 12.382252 11.575412 12.584809 41 H 11.211385 9.492077 12.146078 10.571763 11.859494 42 H 9.174034 8.553732 10.297425 9.747098 10.563111 43 H 2.916553 4.321329 4.252448 5.321092 5.296626 44 H 9.616485 8.197290 10.335574 9.023833 10.067149 45 H 1.084911 3.404009 2.130001 3.873921 3.387608 46 H 3.392540 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872742 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367519 3.256689 0.000000 34 H 9.997108 2.600969 1.779444 0.000000 35 H 8.255010 3.058772 4.260366 4.740989 0.000000 36 H 9.985867 2.497485 4.714734 4.522947 1.776257 37 H 9.039122 2.474508 4.855652 4.871220 1.774290 38 H 8.721163 4.031731 2.594626 3.460810 3.484219 39 H 10.529874 4.314589 4.524904 4.583842 3.535030 40 H 13.942535 4.492532 6.144225 4.648250 6.438450 41 H 13.004196 5.801151 6.596392 6.118808 5.549814 42 H 11.838029 4.892100 3.585253 2.543788 6.827019 43 H 6.630689 5.143461 4.655530 5.377450 5.921672 44 H 11.050449 6.955088 4.764701 5.186524 7.109863 45 H 4.579666 6.838755 5.895032 7.064019 6.708873 46 H 4.595679 5.569980 4.530141 6.041209 3.793579 47 H 2.674453 8.951055 7.700156 9.117722 8.197061 48 H 2.674571 8.045493 6.734132 8.373314 6.062996 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982294 4.816129 0.000000 39 H 3.159286 4.701267 2.408956 0.000000 40 H 4.934316 6.135756 6.047776 4.950143 0.000000 41 H 4.512603 6.280340 4.763753 2.499239 4.299101 42 H 6.393953 7.165530 4.506869 5.345129 4.649775 43 H 6.815476 5.597770 6.651909 8.332616 9.349362 44 H 7.243793 8.325524 3.662888 4.643129 7.105520 45 H 8.009725 6.750295 7.443907 9.299817 11.177992 46 H 5.506950 4.896213 4.412254 6.015833 9.493023 47 H 9.738005 8.537564 8.813793 10.741165 13.281977 48 H 7.827721 7.179651 6.477096 8.082361 11.921179 41 42 43 44 45 41 H 0.000000 42 H 6.218184 0.000000 43 H 10.473690 7.599138 0.000000 44 H 5.769822 4.166138 9.284364 0.000000 45 H 11.646934 9.189545 2.251019 10.062827 0.000000 46 H 8.477684 8.025081 4.793501 7.477875 4.296686 47 H 13.194824 11.094915 4.700244 11.246438 2.452406 48 H 10.519145 10.173817 6.343578 9.022548 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0624459 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8004775342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3415 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3058 1958. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003251 -0.000002148 2 9 0.000000427 -0.000002397 -0.000000545 3 9 -0.000000292 0.000001438 0.000000275 4 8 -0.000000143 0.000001539 0.000000727 5 7 0.000000043 -0.000000963 0.000003050 6 7 -0.000000039 -0.000000246 -0.000001436 7 7 -0.000000242 0.000000313 0.000004035 8 7 -0.000000109 -0.000001122 0.000005675 9 7 -0.000000384 0.000002549 -0.000000674 10 6 -0.000000104 0.000000089 0.000000158 11 6 0.000000091 -0.000000394 -0.000001615 12 6 0.000000228 -0.000001374 0.000001489 13 6 -0.000000205 0.000000343 0.000000334 14 6 -0.000000101 0.000001113 -0.000002913 15 6 0.000000346 -0.000001032 -0.000001866 16 6 0.000000187 -0.000000786 -0.000000213 17 6 -0.000000410 0.000002009 0.000000564 18 6 0.000000288 -0.000001293 -0.000001670 19 6 0.000000124 -0.000000504 -0.000000080 20 6 -0.000000465 0.000002406 0.000000595 21 6 0.000000240 -0.000002005 0.000004241 22 6 0.000000570 -0.000002883 -0.000002091 23 6 -0.000000226 0.000001130 0.000000275 24 6 0.000000142 -0.000000479 -0.000001459 25 6 -0.000000107 0.000000166 0.000005368 26 6 0.000000409 -0.000001355 -0.000001718 27 6 -0.000000117 0.000001338 -0.000001176 28 6 0.000000143 -0.000000623 -0.000001477 29 6 -0.000000313 0.000002004 -0.000000746 30 6 -0.000000129 0.000001134 -0.000001167 31 6 -0.000000485 0.000001811 -0.000000697 32 1 0.000000344 -0.000001406 -0.000002091 33 1 0.000000190 -0.000001503 0.000001519 34 1 0.000000427 -0.000002526 0.000000993 35 1 -0.000000267 0.000002105 -0.000002523 36 1 -0.000000131 0.000001612 -0.000002843 37 1 0.000000038 0.000000745 -0.000004206 38 1 -0.000000313 0.000001608 0.000001830 39 1 -0.000000582 0.000003006 0.000000861 40 1 0.000000275 -0.000001506 -0.000000371 41 1 -0.000000700 0.000003663 0.000000888 42 1 0.000000383 -0.000003104 0.000003771 43 1 0.000000767 -0.000003903 -0.000002269 44 1 -0.000000481 0.000001242 0.000006396 45 1 0.000000621 -0.000002673 -0.000002121 46 1 -0.000000303 0.000001949 -0.000000802 47 1 0.000000293 -0.000001330 -0.000001698 48 1 -0.000000599 0.000003349 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000042 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 94 DE= 1.82D-12 DEPred=-2.62D-12 R=-6.94D-01 Trust test=-6.94D-01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00119 0.00273 0.00303 0.00414 Eigenvalues --- 0.00551 0.00881 0.01067 0.01366 0.01497 Eigenvalues --- 0.01546 0.01822 0.01899 0.02057 0.02075 Eigenvalues --- 0.02133 0.02140 0.02151 0.02172 0.02186 Eigenvalues --- 0.02198 0.02204 0.02213 0.02222 0.02238 Eigenvalues --- 0.02254 0.02269 0.02277 0.02298 0.02446 Eigenvalues --- 0.02518 0.02745 0.02891 0.03787 0.04819 Eigenvalues --- 0.04895 0.04961 0.05348 0.05580 0.05602 Eigenvalues --- 0.05697 0.05930 0.06112 0.06856 0.07236 Eigenvalues --- 0.07509 0.08052 0.08715 0.09218 0.11822 Eigenvalues --- 0.12343 0.13658 0.14863 0.15511 0.15819 Eigenvalues --- 0.15927 0.15958 0.15995 0.16000 0.16003 Eigenvalues --- 0.16030 0.16070 0.16141 0.16469 0.16762 Eigenvalues --- 0.17987 0.18216 0.19229 0.20565 0.22014 Eigenvalues --- 0.22439 0.22540 0.22721 0.23382 0.23800 Eigenvalues --- 0.23994 0.24142 0.24556 0.24884 0.24977 Eigenvalues --- 0.24994 0.25404 0.25884 0.26233 0.26858 Eigenvalues --- 0.27658 0.28282 0.29328 0.30539 0.31536 Eigenvalues --- 0.32075 0.32698 0.33448 0.34342 0.34454 Eigenvalues --- 0.34519 0.34589 0.34753 0.34936 0.35118 Eigenvalues --- 0.35258 0.35391 0.35415 0.35444 0.35500 Eigenvalues --- 0.35560 0.35616 0.35833 0.35904 0.36070 Eigenvalues --- 0.36288 0.39526 0.41378 0.42361 0.42788 Eigenvalues --- 0.43142 0.43683 0.44036 0.45391 0.45583 Eigenvalues --- 0.46461 0.46911 0.47040 0.47493 0.47666 Eigenvalues --- 0.47827 0.48094 0.49026 0.49678 0.50280 Eigenvalues --- 0.53182 0.54187 0.56436 0.57311 0.61258 Eigenvalues --- 0.61796 0.65799 1.26475 Eigenvalue 1 is 1.97D-06 Eigenvector: D92 D91 D90 D89 D102 1 -0.50705 -0.49728 -0.46134 -0.45157 -0.07517 D66 D65 D68 D86 D104 1 0.07315 0.06949 0.06728 -0.06710 -0.06546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.70657518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51640 0.48360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89774 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 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0.00000 0.00000 0.00000 0.00299 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D86 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D87 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D88 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D89 -3.07851 -0.00000 0.00000 -0.00000 -0.00000 -3.07852 D90 0.06353 0.00000 0.00000 -0.00000 -0.00000 0.06353 D91 0.06508 0.00000 0.00000 -0.00000 -0.00000 0.06508 D92 -3.07607 0.00000 0.00000 0.00000 0.00000 -3.07607 D93 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D96 -3.14010 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D121 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.464474D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750525 -1.702346 2.567333 2 9 0 -3.564860 -1.123697 1.733682 3 9 0 -6.998852 -1.094733 -1.439089 4 8 0 -0.862904 0.286146 -1.253056 5 7 0 -2.130337 2.033802 0.730953 6 7 0 1.549488 -1.022089 0.232258 7 7 0 -1.827234 2.736101 -0.380860 8 7 0 -3.508355 3.733226 0.739154 9 7 0 8.649972 0.932125 -1.676183 10 6 0 -1.553555 -0.210345 -0.135637 11 6 0 -0.885172 -1.562754 0.261403 12 6 0 -1.430502 0.801082 1.026845 13 6 0 -3.029080 -0.453239 -0.475036 14 6 0 -0.803286 -2.512706 -0.934641 15 6 0 0.478639 -1.383537 0.871200 16 6 0 -3.962357 -0.893989 0.463667 17 6 0 -3.506423 -0.242224 -1.770082 18 6 0 2.650079 -0.968137 1.057089 19 6 0 -5.297372 -1.116869 0.171793 20 6 0 -4.837833 -0.452383 -2.114295 21 6 0 -3.134244 2.638693 1.382319 22 6 0 2.402179 -1.305745 2.364567 23 6 0 -5.712286 -0.886659 -1.131027 24 6 0 3.945762 -0.567262 0.491171 25 6 0 -2.683486 3.743209 -0.332692 26 6 0 5.118696 -0.564345 1.260692 27 6 0 4.019817 -0.175299 -0.853225 28 6 0 6.328878 -0.179695 0.709265 29 6 0 5.225114 0.210989 -1.416361 30 6 0 6.388955 0.211455 -0.636105 31 6 0 7.635382 0.608682 -1.209590 32 1 0 -1.527609 -2.010130 1.026105 33 1 0 -0.372817 1.031095 1.179148 34 1 0 -1.846741 0.399864 1.950844 35 1 0 -0.147284 -2.099169 -1.702056 36 1 0 -1.794219 -2.673860 -1.366762 37 1 0 -0.404489 -3.479764 -0.617664 38 1 0 -1.062255 1.240226 -1.313449 39 1 0 -2.799435 0.089425 -2.522143 40 1 0 -5.985151 -1.457729 0.936390 41 1 0 -5.196009 -0.285531 -3.123842 42 1 0 -3.547755 2.257659 2.305808 43 1 0 3.084942 -1.341236 3.201464 44 1 0 -2.703812 4.507549 -1.097494 45 1 0 5.093537 -0.869031 2.301637 46 1 0 3.113792 -0.177674 -1.448584 47 1 0 7.230041 -0.181835 1.313004 48 1 0 5.271514 0.513498 -2.457146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433098 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599199 4.267181 6.292162 0.000000 5 N 5.062654 3.610142 6.180555 2.932061 0.000000 6 N 2.560013 5.331149 8.710499 3.120460 4.809187 7 N 5.919163 4.731667 6.522329 2.773614 1.349527 8 N 7.143230 4.958021 6.343304 4.780133 2.187931 9 N 9.346075 12.847400 15.781320 9.544167 11.100588 10 C 3.852389 2.893772 5.668544 1.404325 2.473833 11 C 2.830602 3.088868 6.363003 2.390087 3.834857 12 C 3.660210 2.959709 6.378203 2.405261 1.448074 13 C 5.010159 2.369601 4.135215 2.417504 2.906462 14 C 3.915972 4.083576 6.375748 2.817537 5.020559 15 C 1.747120 4.142617 7.831585 3.016628 4.301701 16 C 5.223993 1.350447 3.589023 3.734497 3.464058 17 C 6.250339 3.613416 3.610179 2.744938 3.650902 18 C 2.535391 6.253595 9.967387 4.387602 5.654236 19 C 6.531344 2.332626 2.343174 4.864479 4.502166 20 C 7.396607 4.108291 2.353407 4.133669 4.648342 21 C 5.944772 3.803218 6.069103 4.199841 1.340895 22 C 1.710663 6.003058 10.143555 5.126605 5.862164 23 C 7.490737 3.588062 1.339197 4.990679 4.982612 24 C 3.975979 7.633014 11.126038 5.185933 6.613774 25 C 7.060924 5.360364 6.576639 4.014084 2.087915 26 C 4.699285 8.714399 12.425986 6.543837 7.718775 27 C 4.971957 8.069627 11.072473 4.920748 6.724147 28 C 6.073624 9.991327 13.530747 7.469233 8.744047 29 C 6.289087 9.432274 12.293526 6.090671 7.876310 30 C 6.761401 10.318768 13.475322 7.278439 8.818625 31 C 8.185796 11.709373 14.734827 8.504515 10.058129 32 H 2.767672 2.331699 6.070390 3.302922 4.099242 33 H 3.265066 3.890987 7.434962 2.590512 2.072481 34 H 3.397814 2.306584 6.345842 3.353482 2.058716 35 H 4.380778 4.943245 6.929793 2.530502 5.189748 36 H 4.785046 3.892420 5.439401 3.105143 5.164830 37 H 3.825896 4.589970 7.060363 3.846550 5.932683 38 H 5.196669 4.597409 6.380517 0.976553 2.439292 39 H 6.458748 4.491057 4.495591 2.323668 3.848497 40 H 6.934634 2.570032 2.608113 5.837139 5.205054 41 H 8.352132 5.192178 2.596814 4.754204 5.443996 42 H 5.850235 3.429459 6.096955 4.874505 2.130575 43 H 2.445817 6.813338 11.103080 6.170625 6.685315 44 H 7.995386 6.361438 7.067505 4.607970 3.129140 45 H 4.430211 8.680741 12.659773 7.032031 7.942156 46 H 4.902780 7.458296 10.154145 4.008425 6.094416 47 H 6.772697 10.844075 14.521323 8.502907 9.636624 48 H 7.112996 9.915895 12.417115 6.255606 8.201385 6 7 8 9 10 6 N 0.000000 7 N 5.089416 0.000000 8 N 6.960728 2.252745 0.000000 9 N 7.607758 10.709996 12.708459 0.000000 10 C 3.228490 2.969272 4.487566 10.382219 0.000000 11 C 2.494140 4.447486 5.929312 10.044781 1.559932 12 C 3.582690 2.425557 3.605233 10.437408 1.545798 13 C 4.667669 3.409574 4.385254 11.822108 1.533416 14 C 3.019791 5.376348 7.009326 10.088648 2.549937 15 C 1.298309 4.884273 6.488052 8.866912 2.553412 16 C 5.518187 4.295291 4.657588 12.922247 2.574657 17 C 5.493613 3.690533 4.701114 12.213347 2.546787 18 C 1.376430 5.986268 7.754367 6.861522 4.434793 19 C 6.847783 5.214658 5.200567 14.217658 3.864255 20 C 6.828524 4.715393 5.237271 13.565754 3.841894 21 C 6.054859 2.196944 1.323488 12.293679 3.594410 22 C 2.313932 6.462338 7.935213 7.769854 4.806116 23 C 7.389875 5.364771 5.449607 14.487223 4.329347 24 C 2.452761 6.708213 8.609271 5.392140 5.546419 25 C 6.398852 1.322783 1.352540 11.753911 4.116572 26 C 3.742520 7.863433 9.652313 4.830586 6.825979 27 C 2.828048 6.548846 8.630505 4.831354 5.619487 28 C 4.876447 8.729971 10.586926 3.509128 7.927645 29 C 4.212915 7.562014 9.660532 3.509586 6.911449 30 C 5.069136 8.599113 10.594856 2.591008 7.969433 31 C 6.463471 9.734157 11.736408 1.162633 9.287666 32 H 3.327904 4.959439 6.082091 10.933544 2.142323 33 H 2.967730 2.730567 4.162536 9.464323 2.159624 34 H 4.063232 3.300791 3.916689 11.118435 2.193562 35 H 2.789392 5.286551 7.160526 9.304897 2.828237 36 H 4.057781 5.499161 6.958728 11.053506 2.764507 37 H 3.252777 6.381007 7.968824 10.127610 3.498829 38 H 3.785298 1.921603 4.051128 9.723881 1.932038 39 H 5.266433 3.540503 4.941246 11.511503 2.708780 40 H 7.579998 6.050754 5.754948 15.057349 4.726971 41 H 7.570182 5.291772 5.824201 13.974605 4.711952 42 H 6.406110 3.226032 2.152499 12.899528 4.003564 43 H 3.357925 7.320327 8.676675 7.741393 5.825016 44 H 7.101809 2.102375 2.149452 11.917505 4.950432 45 H 4.106829 8.251656 9.880014 5.631646 7.110415 46 H 2.446491 5.834711 7.995885 5.650906 4.848611 47 H 5.843178 9.665286 11.444220 3.491754 8.902300 48 H 4.841943 7.722898 9.882768 3.492725 7.245338 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523828 2.526741 0.000000 14 C 1.529587 3.901541 3.067051 0.000000 15 C 1.504644 2.905445 3.870646 2.485844 0.000000 16 C 3.155507 3.098503 1.395145 3.815133 4.486445 17 C 3.569550 3.636034 1.396256 3.627671 4.915251 18 C 3.672150 4.447718 5.904691 4.275326 2.218618 19 C 4.435578 4.400265 2.450294 4.834188 5.824310 20 C 4.743458 4.800816 2.441057 4.681248 6.168071 21 C 4.895604 2.530990 3.608444 6.110531 5.430700 22 C 3.911014 4.573584 6.187785 4.755684 2.436432 23 C 5.069221 5.083164 2.796028 5.175025 6.525593 24 C 4.937785 5.573467 7.042370 5.326458 3.582132 25 C 5.633838 3.474827 4.213060 6.560028 6.142631 26 C 6.167806 6.694108 8.331348 6.609499 4.727886 27 C 5.217887 5.847561 7.064505 5.360263 4.119881 28 C 7.359073 7.827564 9.436566 7.682000 5.975011 29 C 6.580019 7.114401 8.334207 6.632660 5.504950 30 C 7.540973 8.016045 9.442836 7.696656 6.304586 31 C 8.915088 9.339643 10.742346 9.001654 7.714765 32 H 1.094368 2.812889 2.632821 2.149827 2.107522 33 H 2.798717 1.093070 3.463424 4.148727 2.578810 34 H 2.762371 1.089956 2.830301 4.230590 3.123066 35 H 2.165038 4.183899 3.538278 1.090998 2.743275 36 H 2.170678 4.235194 2.692808 1.093000 3.440828 37 H 2.163040 4.699229 4.008574 1.093030 2.718602 38 H 3.219971 2.409446 2.727482 3.780880 3.745822 39 H 3.760615 3.869851 2.130228 3.643606 4.942688 40 H 5.145525 5.084804 3.426292 5.609409 6.464545 41 H 5.628010 5.708588 3.426351 5.389706 7.026209 42 H 5.085715 2.870561 3.918046 6.386627 5.615003 43 H 4.945183 5.450480 7.189329 5.796380 3.496388 44 H 6.480944 4.457805 5.010257 7.274785 6.979158 45 H 6.355216 6.854011 8.594167 6.924427 4.858822 46 H 4.564451 5.266529 6.225642 4.589119 3.712080 47 H 8.298764 8.720839 10.417309 8.661363 6.871733 48 H 7.043161 7.558964 8.588551 6.955511 6.135820 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639424 6.813396 0.000000 19 C 1.384606 2.782693 7.997991 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742931 4.286704 6.824471 4.499860 4.968226 22 C 6.655094 7.289580 1.372928 8.007935 8.556062 23 C 2.367564 2.385271 8.644284 1.386539 1.385670 24 C 7.914913 7.794484 1.469612 9.264966 9.162597 25 C 4.875787 4.315900 7.250875 5.541414 5.041658 26 C 9.121921 9.147789 2.509696 10.487396 10.513589 27 C 8.121934 7.582176 2.480740 9.420575 8.951259 28 C 10.318917 10.143186 3.778384 11.676338 11.521383 29 C 9.442727 8.750443 3.760199 10.724185 10.108910 30 C 10.468102 9.970469 4.270543 11.789292 11.343126 31 C 11.813778 11.188298 5.698898 13.120285 12.550914 32 H 2.736805 3.854849 4.305786 3.967225 4.821439 33 H 4.135536 4.487627 3.626255 5.466238 5.743156 34 H 2.891639 4.124574 4.784518 4.168016 5.118428 35 H 4.549461 3.838839 4.088687 5.567731 4.988295 36 H 3.349512 3.001193 5.341941 4.130793 3.841529 37 H 4.529231 4.629441 4.294585 5.490612 5.573102 38 H 4.015420 2.894845 4.927245 5.069325 4.214411 39 H 3.351798 1.084167 6.605040 3.866798 2.148246 40 H 2.152433 3.866075 8.649941 1.083436 3.410826 41 H 3.842179 2.165466 8.916683 3.400383 1.084119 42 H 3.673998 4.781632 7.097761 4.359199 5.342840 43 H 7.573637 8.328877 2.219606 8.915853 9.582156 44 H 5.761750 4.863837 7.955471 6.322319 5.494439 45 H 9.240561 9.535780 2.743940 10.609838 10.876863 46 H 7.364896 6.628331 2.668007 8.617157 7.984170 47 H 11.247147 11.170530 4.654011 12.613990 12.548034 48 H 9.786549 8.837158 4.627852 11.012301 10.161170 21 22 23 24 25 21 C 0.000000 22 C 6.868434 0.000000 23 C 5.038979 8.845301 0.000000 24 C 7.822965 2.537246 9.798543 0.000000 25 C 2.089115 7.657097 5.589870 7.950210 0.000000 26 C 8.853546 3.024513 11.096594 1.402835 9.053615 27 C 8.006048 3.774764 9.762020 1.402326 7.782026 28 C 9.896817 4.407604 12.201480 2.424255 9.884207 29 C 9.143589 4.956295 10.996043 2.425097 8.729082 30 C 10.032789 5.215392 12.161038 2.801133 9.740356 31 C 11.261607 6.620124 13.431399 4.229507 10.820039 32 H 4.931503 4.210804 4.840137 5.685580 6.023562 33 H 3.201739 3.816627 6.125735 4.655983 3.870454 34 H 2.644474 4.597128 5.108376 6.051369 4.134324 35 H 6.393953 4.864844 5.724116 4.889787 6.514665 36 H 6.129954 5.779647 4.312877 6.390388 6.560402 37 H 6.991924 4.636534 5.929624 5.351343 7.579338 38 H 3.676413 5.657921 5.116610 5.621735 3.139299 39 H 4.675006 7.272085 3.372335 7.416804 4.261135 40 H 5.010708 8.509413 2.162126 9.980691 6.289779 41 H 5.753907 9.428464 2.144576 9.834616 5.507634 42 H 1.081208 6.935634 5.136513 8.211327 3.148889 43 H 7.604433 1.080658 9.816738 2.947158 8.462659 44 H 3.134862 8.476520 6.176530 8.514364 1.081457 45 H 8.991422 2.727286 11.337959 2.164772 9.417778 46 H 7.415113 4.039686 8.860201 2.146300 7.087099 47 H 10.741443 5.067269 13.189917 3.407411 10.788527 48 H 9.482338 5.898444 11.151812 3.408553 8.844567 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788038 0.000000 29 C 2.789101 1.385309 2.426771 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716710 2.451631 2.451593 1.428375 32 H 6.805785 6.137787 8.073120 7.516534 8.388705 33 H 5.719160 4.988102 6.826384 6.224634 7.049008 34 H 7.065644 6.527643 8.289641 7.834850 8.634495 35 H 6.234109 4.667603 7.172135 5.855007 7.014104 36 H 7.690382 6.348980 8.747311 7.589193 8.707655 37 H 6.521769 5.527157 7.615079 6.778791 7.731515 38 H 6.934468 5.295562 7.793356 6.371886 7.552331 39 H 8.799663 7.025494 9.687132 8.101291 9.380754 40 H 11.144449 10.244352 12.382256 11.575409 12.584810 41 H 11.211379 9.492065 12.146067 10.571747 11.859479 42 H 9.174059 8.553766 10.297452 9.747134 10.563144 43 H 2.916559 4.321332 4.252453 5.321095 5.296630 44 H 9.616485 8.197312 10.335575 9.023855 10.067160 45 H 1.084911 3.404011 2.129999 3.873921 3.387607 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146352 3.872742 1.084712 3.409323 2.158965 48 H 3.873941 2.147964 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788612 0.000000 33 H 8.367542 3.256689 0.000000 34 H 9.997130 2.600973 1.779444 0.000000 35 H 8.254991 3.058773 4.260371 4.740991 0.000000 36 H 9.985849 2.497485 4.714736 4.522947 1.776257 37 H 9.039098 2.474510 4.855655 4.871225 1.774290 38 H 8.721154 4.031734 2.594630 3.460814 3.484213 39 H 10.529855 4.314596 4.524906 4.583842 3.535024 40 H 13.942533 4.492536 6.144223 4.648248 6.438442 41 H 13.004176 5.801160 6.596394 6.118807 5.549809 42 H 11.838062 4.892101 3.585255 2.543787 6.827014 43 H 6.630693 5.143465 4.655514 5.377451 5.921677 44 H 11.050460 6.955089 4.764700 5.186522 7.109856 45 H 4.579664 6.838762 5.895039 7.064037 6.708875 46 H 4.595677 5.569972 4.530181 6.041238 3.793548 47 H 2.674453 8.951057 7.700167 9.117740 8.197054 48 H 2.674571 8.045485 6.734168 8.373342 6.062966 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982296 4.816126 0.000000 39 H 3.159290 4.701267 2.408958 0.000000 40 H 4.934308 6.135756 6.047780 4.950143 0.000000 41 H 4.512607 6.280343 4.763757 2.499240 4.299101 42 H 6.393946 7.165531 4.506872 5.345122 4.649765 43 H 6.815482 5.597783 6.651889 8.332608 9.349370 44 H 7.243791 8.325520 3.662888 4.643123 7.105520 45 H 8.009728 6.750299 7.443896 9.299812 11.178006 46 H 5.506924 4.896175 4.412264 6.015823 9.493019 47 H 9.737999 8.537557 8.813779 10.741152 13.281983 48 H 7.827693 7.179614 6.477099 8.082344 11.921172 41 42 43 44 45 41 H 0.000000 42 H 6.218171 0.000000 43 H 10.473689 7.599139 0.000000 44 H 5.769814 4.166138 9.284341 0.000000 45 H 11.646933 9.189567 2.251027 10.062820 0.000000 46 H 8.477672 8.025118 4.793502 7.477907 4.296687 47 H 13.194813 11.094940 4.700249 11.246433 2.452403 48 H 10.519125 10.173856 6.343580 9.022579 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758355 0.0624458 0.0596502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8006676230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3381 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1149. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000951 -0.000003269 -0.000002105 2 9 0.000000426 -0.000002320 -0.000000595 3 9 -0.000000258 0.000001440 0.000000304 4 8 -0.000001095 0.000001547 0.000000521 5 7 0.000000106 -0.000001234 0.000003396 6 7 0.000000544 -0.000000128 -0.000001980 7 7 -0.000000304 0.000000617 0.000003559 8 7 0.000000075 -0.000000975 0.000005653 9 7 -0.000000178 0.000002576 -0.000000686 10 6 0.000000294 -0.000000007 -0.000000040 11 6 0.000000047 -0.000000282 -0.000001631 12 6 0.000000039 -0.000001767 0.000001447 13 6 0.000000542 0.000000678 0.000000424 14 6 0.000000011 0.000001199 -0.000002623 15 6 0.000000030 -0.000001307 -0.000001674 16 6 0.000000091 -0.000000859 0.000000199 17 6 -0.000000357 0.000002099 0.000000552 18 6 0.000000353 -0.000001049 -0.000001620 19 6 0.000000043 -0.000000533 -0.000000144 20 6 -0.000000479 0.000002443 0.000000533 21 6 -0.000000172 -0.000001768 0.000004197 22 6 0.000000608 -0.000002938 -0.000002191 23 6 -0.000000121 0.000001089 0.000000285 24 6 0.000000014 -0.000000353 -0.000001510 25 6 -0.000000346 0.000000416 0.000005332 26 6 -0.000000355 -0.000001535 -0.000001666 27 6 -0.000000271 0.000000936 -0.000000303 28 6 0.000000594 -0.000000552 -0.000001505 29 6 -0.000000603 0.000002172 -0.000001317 30 6 -0.000000334 0.000000981 -0.000000650 31 6 0.000000010 0.000001980 -0.000001073 32 1 0.000000222 -0.000001328 -0.000002147 33 1 0.000000298 -0.000001547 0.000001463 34 1 0.000000422 -0.000002768 0.000001181 35 1 -0.000000269 0.000002120 -0.000002538 36 1 -0.000000264 0.000001581 -0.000002933 37 1 0.000000050 0.000000703 -0.000004125 38 1 -0.000000363 0.000001351 0.000002190 39 1 -0.000000529 0.000003069 0.000000677 40 1 0.000000276 -0.000001487 -0.000000470 41 1 -0.000000583 0.000003645 0.000000994 42 1 0.000000572 -0.000003206 0.000003627 43 1 0.000000741 -0.000003940 -0.000002288 44 1 -0.000000441 0.000001146 0.000006452 45 1 0.000000398 -0.000002667 -0.000002230 46 1 -0.000000296 0.000002021 -0.000000816 47 1 0.000000344 -0.000001314 -0.000001811 48 1 -0.000000487 0.000003320 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006452 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000794 RMS 0.000000163 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 66 95 Trust test= 0.00D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00055 0.00299 0.00317 0.00429 Eigenvalues --- 0.00559 0.00958 0.01172 0.01208 0.01499 Eigenvalues --- 0.01536 0.01819 0.01904 0.02053 0.02075 Eigenvalues --- 0.02130 0.02139 0.02151 0.02171 0.02185 Eigenvalues --- 0.02198 0.02207 0.02213 0.02223 0.02238 Eigenvalues --- 0.02258 0.02269 0.02277 0.02299 0.02450 Eigenvalues --- 0.02518 0.02745 0.02906 0.03695 0.04566 Eigenvalues --- 0.04868 0.04923 0.05237 0.05517 0.05625 Eigenvalues --- 0.05723 0.05896 0.05953 0.06856 0.07057 Eigenvalues --- 0.07492 0.08056 0.08496 0.09164 0.12243 Eigenvalues --- 0.12650 0.13742 0.14756 0.14927 0.15764 Eigenvalues --- 0.15933 0.15961 0.15989 0.16003 0.16010 Eigenvalues --- 0.16031 0.16058 0.16138 0.16603 0.16763 Eigenvalues --- 0.17950 0.18027 0.19674 0.20806 0.21978 Eigenvalues --- 0.22245 0.22536 0.22626 0.23343 0.23470 Eigenvalues --- 0.24092 0.24188 0.24538 0.24857 0.24882 Eigenvalues --- 0.25006 0.25381 0.25897 0.26045 0.27207 Eigenvalues --- 0.27691 0.28210 0.29255 0.30099 0.31563 Eigenvalues --- 0.31941 0.32768 0.33144 0.34354 0.34437 Eigenvalues --- 0.34476 0.34581 0.34742 0.34874 0.35011 Eigenvalues --- 0.35278 0.35397 0.35411 0.35438 0.35503 Eigenvalues --- 0.35580 0.35621 0.35843 0.35891 0.36095 Eigenvalues --- 0.36337 0.38550 0.41439 0.42131 0.42794 Eigenvalues --- 0.43095 0.43634 0.43722 0.45515 0.45573 Eigenvalues --- 0.46587 0.46887 0.47062 0.47452 0.47679 Eigenvalues --- 0.47846 0.47932 0.49068 0.49738 0.50312 Eigenvalues --- 0.53135 0.54116 0.56352 0.57401 0.61205 Eigenvalues --- 0.62003 0.65608 1.26485 Eigenvalue 1 is 9.71D-06 Eigenvector: D92 D91 D90 D89 D66 1 -0.48753 -0.47148 -0.42865 -0.41260 0.14960 D65 D68 D67 D64 D63 1 0.14197 0.13950 0.13186 0.13099 0.12335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.80084261D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18968 0.81032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 0.00000 0.00000 -0.00000 0.00000 2.49970 R13 2.50103 0.00000 0.00000 -0.00000 0.00000 2.50103 R14 2.55593 0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84337 R21 2.06806 -0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 -0.00000 -0.00000 0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 0.00000 -0.00000 -0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 0.00000 0.00000 0.00000 0.00001 2.69924 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 0.00000 0.00001 1.87373 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00001 1.93169 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00001 1.96954 A17 1.85536 -0.00000 -0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 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0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 0.00000 0.00000 0.00000 0.00000 2.21232 A57 1.92221 0.00000 -0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 -0.00000 -0.00000 0.00000 0.00000 2.10668 A59 2.25430 -0.00000 0.00000 -0.00000 -0.00000 2.25430 A60 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 0.00000 0.00000 0.00000 0.00000 2.12933 A63 2.12527 -0.00000 -0.00000 -0.00000 -0.00000 2.12527 A64 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A65 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A73 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D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D120 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.316104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750529 -1.702436 2.567309 2 9 0 -3.564844 -1.123640 1.733715 3 9 0 -6.998874 -1.094728 -1.439017 4 8 0 -0.862925 0.286102 -1.253103 5 7 0 -2.130295 2.033808 0.730901 6 7 0 1.549477 -1.022084 0.232256 7 7 0 -1.827206 2.736082 -0.380934 8 7 0 -3.508293 3.733248 0.739094 9 7 0 8.649960 0.932222 -1.676117 10 6 0 -1.553553 -0.210362 -0.135659 11 6 0 -0.885182 -1.562770 0.261397 12 6 0 -1.430468 0.801085 1.026802 13 6 0 -3.029084 -0.453245 -0.475027 14 6 0 -0.803309 -2.512743 -0.934631 15 6 0 0.478633 -1.383564 0.871191 16 6 0 -3.962354 -0.893961 0.463699 17 6 0 -3.506441 -0.242257 -1.770073 18 6 0 2.650070 -0.968157 1.057086 19 6 0 -5.297375 -1.116837 0.171845 20 6 0 -4.837857 -0.452412 -2.114265 21 6 0 -3.134183 2.638723 1.382272 22 6 0 2.402179 -1.305820 2.364551 23 6 0 -5.712302 -0.886656 -1.130976 24 6 0 3.945749 -0.567254 0.491181 25 6 0 -2.683445 3.743201 -0.332770 26 6 0 5.118696 -0.564430 1.260681 27 6 0 4.019789 -0.175174 -0.853181 28 6 0 6.328877 -0.179755 0.709269 29 6 0 5.225084 0.211141 -1.416304 30 6 0 6.388940 0.211513 -0.636067 31 6 0 7.635368 0.608763 -1.209540 32 1 0 -1.527624 -2.010127 1.026108 33 1 0 -0.372776 1.031087 1.179079 34 1 0 -1.846693 0.399885 1.950816 35 1 0 -0.147303 -2.099225 -1.702053 36 1 0 -1.794245 -2.673891 -1.366749 37 1 0 -0.404525 -3.479800 -0.617637 38 1 0 -1.062263 1.240184 -1.313500 39 1 0 -2.799460 0.089368 -2.522152 40 1 0 -5.985149 -1.457671 0.936457 41 1 0 -5.196043 -0.285582 -3.123811 42 1 0 -3.547679 2.257712 2.305776 43 1 0 3.084946 -1.341336 3.201444 44 1 0 -2.703777 4.507526 -1.097585 45 1 0 5.093545 -0.869214 2.301597 46 1 0 3.113753 -0.177478 -1.448525 47 1 0 7.230052 -0.181970 1.312990 48 1 0 5.271475 0.513741 -2.457063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433095 0.000000 3 F 8.744896 4.675427 0.000000 4 O 4.599247 4.267180 6.292148 0.000000 5 N 5.062713 3.610131 6.180561 2.932060 0.000000 6 N 2.560014 5.331131 8.710495 3.120469 4.809141 7 N 5.919231 4.731657 6.522330 2.773611 1.349528 8 N 7.143291 4.958007 6.343317 4.780129 2.187931 9 N 9.346074 12.847371 15.781341 9.544181 11.100500 10 C 3.852418 2.893774 5.668541 1.404324 2.473834 11 C 2.830598 3.088874 6.362995 2.390091 3.834855 12 C 3.660264 2.959704 6.378205 2.405261 1.448075 13 C 5.010167 2.369601 4.135215 2.417495 2.906462 14 C 3.915941 4.083595 6.375750 2.817536 5.020559 15 C 1.747119 4.142610 7.831577 3.016652 4.301700 16 C 5.223990 1.350447 3.589023 3.734491 3.464054 17 C 6.250345 3.613417 3.610179 2.744923 3.650907 18 C 2.535389 6.253572 9.967380 4.387627 5.654209 19 C 6.531334 2.332627 2.343174 4.864469 4.502167 20 C 7.396604 4.108291 2.353407 4.133653 4.648349 21 C 5.944828 3.803204 6.069115 4.199838 1.340895 22 C 1.710662 6.003042 10.143544 5.126650 5.862188 23 C 7.490727 3.588062 1.339197 4.990665 4.982617 24 C 3.975976 7.632985 11.126035 5.185951 6.613720 25 C 7.060992 5.360351 6.576645 4.014080 2.087916 26 C 4.699278 8.714375 12.425984 6.543875 7.718767 27 C 4.971955 8.069589 11.072475 4.920732 6.724020 28 C 6.073618 9.991302 13.530752 7.469266 8.744022 29 C 6.289085 9.432236 12.293533 6.090657 7.876179 30 C 6.761398 10.318736 13.475331 7.278450 8.818544 31 C 8.185795 11.709343 14.734842 8.504528 10.058043 32 H 2.767663 2.331702 6.070368 3.302922 4.099240 33 H 3.265142 3.890985 7.434963 2.590513 2.072482 34 H 3.397850 2.306579 6.345849 3.353482 2.058720 35 H 4.380753 4.943263 6.929807 2.530505 5.189748 36 H 4.785020 3.892451 5.439406 3.105130 5.164833 37 H 3.825841 4.589985 7.060359 3.846553 5.932682 38 H 5.196722 4.597401 6.380510 0.976553 2.439284 39 H 6.458761 4.491058 4.495591 2.323651 3.848503 40 H 6.934620 2.570034 2.608111 5.837131 5.205054 41 H 8.352128 5.192178 2.596815 4.754186 5.444004 42 H 5.850279 3.429445 6.096972 4.874502 2.130574 43 H 2.445817 6.813319 11.103067 6.170675 6.685351 44 H 7.995456 6.361425 7.067509 4.607965 3.129141 45 H 4.430197 8.680721 12.659764 7.032083 7.942196 46 H 4.902780 7.458252 10.154145 4.008374 6.094236 47 H 6.772692 10.844055 14.521329 8.502952 9.636627 48 H 7.112995 9.915854 12.417127 6.255573 8.201214 6 7 8 9 10 6 N 0.000000 7 N 5.089381 0.000000 8 N 6.960683 2.252744 0.000000 9 N 7.607763 10.709921 12.708348 0.000000 10 C 3.228474 2.969272 4.487567 10.382205 0.000000 11 C 2.494143 4.447485 5.929310 10.044793 1.559930 12 C 3.582641 2.425559 3.605234 10.437337 1.545797 13 C 4.667660 3.409571 4.385254 11.822107 1.533413 14 C 3.019816 5.376347 7.009329 10.088700 2.549937 15 C 1.298311 4.884280 6.488051 8.866917 2.553416 16 C 5.518175 4.295285 4.657583 12.922237 2.574657 17 C 5.493611 3.690534 4.701124 12.213366 2.546782 18 C 1.376430 5.986258 7.754339 6.861524 4.434788 19 C 6.847773 5.214654 5.200568 14.217656 3.864254 20 C 6.828522 4.715395 5.237284 13.565780 3.841890 21 C 6.054809 2.196944 1.323488 12.293572 3.594411 22 C 2.313933 6.462380 7.935238 7.769851 4.806131 23 C 7.389869 5.364771 5.449617 14.487238 4.329344 24 C 2.452761 6.708175 8.609212 5.392143 5.546406 25 C 6.398814 1.322783 1.352540 11.753819 4.116572 26 C 3.742517 7.863449 9.652307 4.830588 6.825982 27 C 2.828051 6.548723 8.630360 4.831360 5.619449 28 C 4.876446 8.729967 10.586898 3.509128 7.927644 29 C 4.212919 7.561885 9.660376 3.509592 6.911413 30 C 5.069137 8.599046 10.594758 2.591010 7.969415 31 C 6.463475 9.734083 11.736302 1.162633 9.287651 32 H 3.327908 4.959437 6.082087 10.933555 2.142319 33 H 2.967666 2.730570 4.162538 9.464232 2.159621 34 H 4.063177 3.300796 3.916694 11.118351 2.193561 35 H 2.789416 5.286551 7.160531 9.304954 2.828239 36 H 4.057803 5.499157 6.958733 11.053560 2.764506 37 H 3.252816 6.381006 7.968824 10.127685 3.498828 38 H 3.785288 1.921595 4.051120 9.723868 1.932034 39 H 5.266435 3.540507 4.941258 11.511533 2.708776 40 H 7.579988 6.050750 5.754946 15.057342 4.726972 41 H 7.570182 5.291776 5.824219 13.974643 4.711947 42 H 6.406055 3.226031 2.152499 12.899410 4.003565 43 H 3.357925 7.320382 8.676714 7.741385 5.825035 44 H 7.101777 2.102375 2.149452 11.917417 4.950433 45 H 4.106819 8.251722 9.880066 5.631649 7.110430 46 H 2.446497 5.834523 7.995683 5.650913 4.848551 47 H 5.843177 9.665315 11.444228 3.491751 8.902309 48 H 4.841948 7.722718 9.882559 3.492730 7.245291 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523824 2.526739 0.000000 14 C 1.529586 3.901538 3.067057 0.000000 15 C 1.504644 2.905439 3.870644 2.485842 0.000000 16 C 3.155506 3.098501 1.395145 3.815146 4.486438 17 C 3.569542 3.636033 1.396255 3.627670 4.915249 18 C 3.672151 4.447688 5.904685 4.275337 2.218616 19 C 4.435575 4.400266 2.450294 4.834198 5.824302 20 C 4.743449 4.800818 2.441056 4.681247 6.168067 21 C 4.895602 2.530992 3.608445 6.110533 5.430695 22 C 3.911013 4.573599 6.187788 4.755672 2.436431 23 C 5.069213 5.083165 2.796027 5.175028 6.525585 24 C 4.937787 5.573415 7.042362 5.326483 3.582131 25 C 5.633837 3.474829 4.213059 6.560029 6.142637 26 C 6.167803 6.694093 8.331349 6.609498 4.727881 27 C 5.217896 5.847454 7.064484 5.360329 4.119884 28 C 7.359073 7.827536 9.436567 7.682012 5.975008 29 C 6.580029 7.114294 8.334189 6.632727 5.504953 30 C 7.540979 8.015976 9.442829 7.696698 6.304587 31 C 8.915098 9.339572 10.742342 9.001702 7.714769 32 H 1.094368 2.812890 2.632807 2.149825 2.107521 33 H 2.798713 1.093070 3.463421 4.148718 2.578805 34 H 2.762364 1.089956 2.830300 4.230585 3.123047 35 H 2.165037 4.183893 3.538292 1.090999 2.743273 36 H 2.170680 4.235195 2.692818 1.093000 3.440828 37 H 2.163039 4.699225 4.008577 1.093030 2.718599 38 H 3.219971 2.409439 2.727476 3.780880 3.745836 39 H 3.760607 3.869851 2.130228 3.643599 4.942691 40 H 5.145525 5.084806 3.426292 5.609422 6.464537 41 H 5.627999 5.708589 3.426350 5.389700 7.026205 42 H 5.085711 2.870561 3.918047 6.386630 5.614991 43 H 4.945181 5.450504 7.189333 5.796364 3.496388 44 H 6.480943 4.457807 5.010255 7.274786 6.979166 45 H 6.355203 6.854032 8.594172 6.924395 4.858809 46 H 4.564466 5.266382 6.225608 4.589219 3.712086 47 H 8.298763 8.720832 10.417316 8.661362 6.871730 48 H 7.043177 7.558831 8.588528 6.955602 6.135826 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639410 6.813398 0.000000 19 C 1.384606 2.782693 7.997977 0.000000 20 C 2.758146 1.391151 8.148160 2.424647 0.000000 21 C 3.742927 4.286712 6.824436 4.499862 4.968238 22 C 6.655084 7.289587 1.372928 8.007922 8.556063 23 C 2.367564 2.385271 8.644277 1.386539 1.385669 24 C 7.914896 7.794487 1.469611 9.264953 9.162601 25 C 4.875781 4.315905 7.250861 5.541411 5.041665 26 C 9.121909 9.147801 2.509693 10.487385 10.513598 27 C 8.121910 7.582172 2.480739 9.420559 8.951261 28 C 10.318906 10.143201 3.778382 11.676330 11.521398 29 C 9.442705 8.750443 3.760199 10.724173 10.108918 30 C 10.468087 9.970478 4.270543 11.789283 11.343140 31 C 11.813766 11.188313 5.698900 13.120280 12.550934 32 H 2.736794 3.854830 4.305785 3.967210 4.821416 33 H 4.135535 4.487623 3.626219 5.466239 5.743155 34 H 2.891639 4.124576 4.784472 4.168020 5.118433 35 H 4.549479 3.838850 4.088699 5.567748 4.988307 36 H 3.349536 3.001188 5.341952 4.130812 3.841526 37 H 4.529238 4.629436 4.294601 5.490615 5.573096 38 H 4.015412 2.894839 4.927258 5.069316 4.214405 39 H 3.351800 1.084167 6.605049 3.866798 2.148245 40 H 2.152434 3.866075 8.649925 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.673996 4.781641 7.097715 4.359206 5.342854 43 H 7.573627 8.328886 2.219606 8.915838 9.582158 44 H 5.761743 4.863841 7.955463 6.322315 5.494445 45 H 9.240551 9.535792 2.743933 10.609824 10.876870 46 H 7.364865 6.628315 2.668006 8.617138 7.984166 47 H 11.247141 11.170551 4.654010 12.613985 12.548053 48 H 9.786524 8.837154 4.627852 11.012289 10.161178 21 22 23 24 25 21 C 0.000000 22 C 6.868450 0.000000 23 C 5.038989 8.845293 0.000000 24 C 7.822901 2.537243 9.798539 0.000000 25 C 2.089115 7.657136 5.589873 7.950166 0.000000 26 C 8.853530 3.024508 11.096592 1.402834 9.053628 27 C 8.005909 3.774760 9.762016 1.402325 7.781892 28 C 9.896781 4.407599 12.201483 2.424256 9.884199 29 C 9.143442 4.956291 10.996044 2.425096 8.728937 30 C 10.032693 5.215387 12.161043 2.801133 9.740276 31 C 11.261504 6.620122 13.431409 4.229510 10.819951 32 H 4.931500 4.210799 4.840116 5.685582 6.023558 33 H 3.201742 3.816655 6.125735 4.655917 3.870457 34 H 2.644479 4.597121 5.108382 6.051303 4.134329 35 H 6.393956 4.864835 5.724130 4.889814 6.514668 36 H 6.129961 5.779637 4.312884 6.390412 6.560401 37 H 6.991924 4.636510 5.929621 5.351382 7.579339 38 H 3.676405 5.657964 5.116603 5.621734 3.139293 39 H 4.675016 7.272101 3.372335 7.416816 4.261144 40 H 5.010709 8.509394 2.162125 9.980674 6.289774 41 H 5.753921 9.428467 2.144576 9.834626 5.507645 42 H 1.081207 6.935635 5.136527 8.211252 3.148889 43 H 7.604461 1.080658 9.816729 2.947153 8.462713 44 H 3.134863 8.476566 6.176531 8.514327 1.081457 45 H 8.991457 2.727276 11.337953 2.164769 9.417847 46 H 7.414925 4.039683 8.860193 2.146299 7.086899 47 H 10.741438 5.067265 13.189923 3.407412 10.788555 48 H 9.482148 5.898441 11.151814 3.408553 8.844365 26 27 28 29 30 26 C 0.000000 27 C 2.414028 0.000000 28 C 1.384402 2.788038 0.000000 29 C 2.789100 1.385310 2.426771 0.000000 30 C 2.411071 2.410299 1.402365 1.401189 0.000000 31 C 3.716452 3.716714 2.451634 2.451596 1.428377 32 H 6.805779 6.137797 8.073119 7.516546 8.388712 33 H 5.719143 4.987963 6.826347 6.224497 7.048919 34 H 7.065609 6.527533 8.289594 7.834740 8.634413 35 H 6.234110 4.667676 7.172150 5.855081 7.014150 36 H 7.690382 6.349041 8.747324 7.589259 8.707696 37 H 6.521766 5.527258 7.615095 6.778894 7.731578 38 H 6.934501 5.295506 7.793380 6.371831 7.552318 39 H 8.799685 7.025496 9.687158 8.101298 9.380774 40 H 11.144432 10.244334 12.382242 11.575394 12.584796 41 H 11.211394 9.492076 12.146089 10.571764 11.859502 42 H 9.174026 8.553626 10.297400 9.746984 10.563038 43 H 2.916552 4.321324 4.252446 5.321087 5.296622 44 H 9.616509 8.197180 10.335578 9.023710 10.067086 45 H 1.084911 3.404008 2.130002 3.873920 3.387609 46 H 3.392539 1.084131 3.872092 2.147040 3.396800 47 H 2.146355 3.872742 1.084712 3.409322 2.158964 48 H 3.873940 2.147966 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788622 0.000000 33 H 8.367451 3.256694 0.000000 34 H 9.997047 2.600971 1.779445 0.000000 35 H 8.255043 3.058772 4.260354 4.740984 0.000000 36 H 9.985897 2.497486 4.714730 4.522952 1.776257 37 H 9.039169 2.474508 4.855647 4.871218 1.774291 38 H 8.721141 4.031730 2.594622 3.460808 3.484219 39 H 10.529879 4.314578 4.524901 4.583844 3.535030 40 H 13.942523 4.492525 6.144226 4.648254 6.438461 41 H 13.004207 5.801136 6.596391 6.118811 5.549818 42 H 11.837949 4.892098 3.585256 2.543791 6.827017 43 H 6.630687 5.143459 4.655555 5.377451 5.921664 44 H 11.050376 6.955085 4.764703 5.186527 7.109860 45 H 4.579669 6.838745 5.895071 7.064033 6.708847 46 H 4.595681 5.569990 4.529991 6.041100 3.793663 47 H 2.674453 8.951052 7.700158 9.117712 8.197055 48 H 2.674572 8.045503 6.733999 8.373211 6.063067 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982288 4.816129 0.000000 39 H 3.159274 4.701260 2.408956 0.000000 40 H 4.934332 6.135763 6.047771 4.950143 0.000000 41 H 4.512595 6.280333 4.763751 2.499238 4.299100 42 H 6.393957 7.165529 4.506863 5.345132 4.649770 43 H 6.815468 5.597751 6.651940 8.332628 9.349349 44 H 7.243787 8.325521 3.662883 4.643131 7.105513 45 H 8.009699 6.750249 7.443955 9.299836 11.177985 46 H 5.507015 4.896324 4.412155 6.015810 9.493001 47 H 9.737999 8.537551 8.813822 10.741184 13.281970 48 H 7.827782 7.179751 6.477013 8.082346 11.921159 41 42 43 44 45 41 H 0.000000 42 H 6.218188 0.000000 43 H 10.473693 7.599150 0.000000 44 H 5.769823 4.166138 9.284404 0.000000 45 H 11.646944 9.189583 2.251020 10.062903 0.000000 46 H 8.477676 8.024936 4.793496 7.477705 4.296683 47 H 13.194839 11.094916 4.700244 11.246475 2.452409 48 H 10.519144 10.173669 6.343572 9.022369 4.958736 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480059 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624463 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8015483076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2341 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2624 2174. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003308 -0.000001993 2 9 0.000000360 -0.000002429 -0.000000558 3 9 -0.000000257 0.000001438 0.000000248 4 8 0.000000724 0.000001301 0.000000813 5 7 -0.000000044 -0.000000942 0.000002609 6 7 -0.000000491 -0.000000313 -0.000001300 7 7 -0.000000045 0.000000050 0.000004176 8 7 -0.000000462 -0.000001049 0.000005800 9 7 -0.000000140 0.000002662 -0.000000958 10 6 -0.000000399 0.000000443 0.000000227 11 6 0.000000181 -0.000000765 -0.000001394 12 6 0.000000568 -0.000001153 0.000001698 13 6 -0.000000772 0.000000035 0.000000459 14 6 -0.000000157 0.000001013 -0.000003220 15 6 0.000000278 -0.000000678 -0.000002036 16 6 0.000000132 -0.000000780 -0.000000499 17 6 -0.000000669 0.000001985 0.000000332 18 6 0.000000420 -0.000001614 -0.000001662 19 6 0.000000269 -0.000000502 0.000000075 20 6 -0.000000306 0.000002461 0.000000625 21 6 0.000000406 -0.000001895 0.000004324 22 6 0.000000432 -0.000002740 -0.000002050 23 6 -0.000000410 0.000001147 0.000000281 24 6 0.000000168 -0.000000551 -0.000001353 25 6 0.000000032 -0.000000138 0.000005716 26 6 0.000001049 -0.000001294 -0.000001516 27 6 0.000000100 0.000001722 -0.000002036 28 6 0.000000102 -0.000000634 -0.000001359 29 6 -0.000000080 0.000001933 -0.000000514 30 6 0.000000206 0.000001344 -0.000001853 31 6 -0.000001801 0.000001348 0.000000252 32 1 0.000000523 -0.000001361 -0.000002174 33 1 0.000000069 -0.000001462 0.000001642 34 1 0.000000456 -0.000002293 0.000000746 35 1 -0.000000253 0.000002030 -0.000002575 36 1 0.000000063 0.000001650 -0.000002721 37 1 -0.000000014 0.000000824 -0.000004256 38 1 -0.000000285 0.000001901 0.000001635 39 1 -0.000000671 0.000002938 0.000001012 40 1 0.000000248 -0.000001533 -0.000000274 41 1 -0.000000806 0.000003673 0.000000754 42 1 0.000000311 -0.000003095 0.000003781 43 1 0.000000800 -0.000003891 -0.000002192 44 1 -0.000000456 0.000001264 0.000006325 45 1 0.000000823 -0.000002625 -0.000002140 46 1 -0.000000215 0.000001915 -0.000000822 47 1 0.000000180 -0.000001376 -0.000001571 48 1 -0.000000753 0.000003345 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001479 RMS 0.000000225 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 34 39 44 55 62 66 88 89 92 95 96 DE= 7.28D-12 DEPred=-9.32D-11 R=-7.81D-02 Trust test=-7.81D-02 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00168 0.00296 0.00309 0.00338 Eigenvalues --- 0.00551 0.00969 0.01199 0.01451 0.01511 Eigenvalues --- 0.01765 0.01836 0.01898 0.02070 0.02079 Eigenvalues --- 0.02132 0.02140 0.02154 0.02172 0.02186 Eigenvalues --- 0.02199 0.02210 0.02211 0.02222 0.02239 Eigenvalues --- 0.02257 0.02269 0.02278 0.02292 0.02411 Eigenvalues --- 0.02515 0.02662 0.02853 0.03709 0.04706 Eigenvalues --- 0.04913 0.05016 0.05496 0.05604 0.05687 Eigenvalues --- 0.05872 0.05942 0.06613 0.06861 0.07537 Eigenvalues --- 0.07588 0.07923 0.08649 0.09340 0.12270 Eigenvalues --- 0.12867 0.14121 0.14817 0.15635 0.15818 Eigenvalues --- 0.15938 0.15957 0.15992 0.16003 0.16004 Eigenvalues --- 0.16034 0.16094 0.16151 0.16474 0.16929 Eigenvalues --- 0.17980 0.18306 0.20209 0.21198 0.21995 Eigenvalues --- 0.22442 0.22556 0.22746 0.23380 0.23905 Eigenvalues --- 0.24049 0.24218 0.24544 0.24902 0.24993 Eigenvalues --- 0.25137 0.25378 0.25908 0.26340 0.27149 Eigenvalues --- 0.28289 0.29044 0.29517 0.31153 0.31559 Eigenvalues --- 0.31638 0.32879 0.33470 0.34386 0.34455 Eigenvalues --- 0.34531 0.34588 0.34716 0.34999 0.35195 Eigenvalues --- 0.35375 0.35405 0.35423 0.35471 0.35523 Eigenvalues --- 0.35578 0.35618 0.35875 0.35897 0.36070 Eigenvalues --- 0.36228 0.39496 0.41402 0.42541 0.42885 Eigenvalues --- 0.43153 0.43904 0.44569 0.45175 0.45654 Eigenvalues --- 0.46546 0.46894 0.47045 0.47378 0.47693 Eigenvalues --- 0.47950 0.48569 0.49061 0.49804 0.50136 Eigenvalues --- 0.52873 0.54161 0.56431 0.57432 0.61196 Eigenvalues --- 0.62245 0.65377 1.26672 Eigenvalue 1 is 1.14D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.51023 -0.50277 -0.46979 -0.46233 -0.06828 D86 D104 D4 D111 D7 1 -0.06435 -0.06088 0.05551 0.04560 -0.04204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.08836609D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.53465. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 0.00000 -0.00000 0.00000 3.23268 R3 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 0.00000 -0.00000 0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73647 -0.00000 -0.00000 0.00000 -0.00000 2.73646 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60107 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84337 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 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1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 0.00000 1.89962 A34 1.89649 -0.00000 -0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A37 2.10920 0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08242 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 0.00000 0.00000 0.00000 0.00000 2.15797 A42 2.13395 0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 A44 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A45 2.00058 -0.00000 -0.00000 0.00000 -0.00000 2.00058 A46 2.07704 -0.00000 -0.00000 0.00000 -0.00000 2.07704 A47 2.20556 0.00000 0.00000 -0.00000 0.00000 2.20556 A48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A49 2.11059 -0.00000 -0.00000 -0.00000 -0.00000 2.11059 A50 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 -0.00000 0.00000 -0.00000 2.09500 A54 1.92691 -0.00000 -0.00000 0.00000 -0.00000 1.92691 A55 2.14393 0.00000 0.00000 -0.00000 0.00000 2.14393 A56 2.21232 -0.00000 -0.00000 0.00000 -0.00000 2.21232 A57 1.92221 0.00000 0.00000 0.00000 0.00000 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D100 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D101 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13855 D102 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00776 D103 0.00259 0.00000 -0.00000 0.00000 0.00000 0.00259 D104 -3.13428 -0.00000 -0.00000 0.00000 0.00000 -3.13428 D105 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D106 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D107 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D108 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D109 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13554 0.00000 0.00000 -0.00000 0.00000 3.13554 D112 -0.00380 0.00000 0.00000 -0.00000 -0.00000 -0.00380 D113 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D114 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.523705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750526 -1.702382 2.567325 2 9 0 -3.564853 -1.123662 1.733700 3 9 0 -6.998865 -1.094735 -1.439051 4 8 0 -0.862914 0.286119 -1.253083 5 7 0 -2.130316 2.033806 0.730920 6 7 0 1.549482 -1.022087 0.232258 7 7 0 -1.827225 2.736087 -0.380909 8 7 0 -3.508317 3.733244 0.739122 9 7 0 8.649963 0.932181 -1.676147 10 6 0 -1.553554 -0.210355 -0.135650 11 6 0 -0.885177 -1.562762 0.261402 12 6 0 -1.430485 0.801085 1.026819 13 6 0 -3.029083 -0.453245 -0.475033 14 6 0 -0.803296 -2.512728 -0.934631 15 6 0 0.478636 -1.383548 0.871198 16 6 0 -3.962356 -0.893973 0.463684 17 6 0 -3.506434 -0.242249 -1.770080 18 6 0 2.650075 -0.968146 1.057089 19 6 0 -5.297375 -1.116852 0.171821 20 6 0 -4.837846 -0.452406 -2.114281 21 6 0 -3.134207 2.638716 1.382294 22 6 0 2.402178 -1.305775 2.364561 23 6 0 -5.712296 -0.886662 -1.131000 24 6 0 3.945756 -0.567258 0.491177 25 6 0 -2.683466 3.743205 -0.332739 26 6 0 5.118702 -0.564418 1.260680 27 6 0 4.019798 -0.175208 -0.853194 28 6 0 6.328883 -0.179753 0.709261 29 6 0 5.225094 0.211095 -1.416323 30 6 0 6.388947 0.211487 -0.636083 31 6 0 7.635374 0.608727 -1.209561 32 1 0 -1.527617 -2.010127 1.026109 33 1 0 -0.372797 1.031094 1.179108 34 1 0 -1.846716 0.399879 1.950826 35 1 0 -0.147292 -2.099204 -1.702051 36 1 0 -1.794231 -2.673882 -1.366750 37 1 0 -0.404505 -3.479785 -0.617642 38 1 0 -1.062260 1.240199 -1.313482 39 1 0 -2.799449 0.089385 -2.522151 40 1 0 -5.985152 -1.457695 0.936427 41 1 0 -5.196028 -0.285569 -3.123828 42 1 0 -3.547704 2.257697 2.305795 43 1 0 3.084942 -1.341273 3.201458 44 1 0 -2.703798 4.507534 -1.097551 45 1 0 5.093551 -0.869179 2.301602 46 1 0 3.113764 -0.177526 -1.448540 47 1 0 7.230056 -0.181953 1.312985 48 1 0 5.271485 0.513673 -2.457088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433097 0.000000 3 F 8.744904 4.675427 0.000000 4 O 4.599222 4.267181 6.292157 0.000000 5 N 5.062681 3.610134 6.180559 2.932062 0.000000 6 N 2.560014 5.331142 8.710498 3.120464 4.809165 7 N 5.919197 4.731657 6.522325 2.773613 1.349528 8 N 7.143256 4.958015 6.343323 4.780137 2.187931 9 N 9.346073 12.847384 15.781331 9.544171 11.100539 10 C 3.852403 2.893773 5.668544 1.404324 2.473834 11 C 2.830600 3.088873 6.363000 2.390088 3.834856 12 C 3.660235 2.959706 6.378205 2.405261 1.448075 13 C 5.010163 2.369601 4.135215 2.417501 2.906462 14 C 3.915957 4.083589 6.375752 2.817536 5.020559 15 C 1.747120 4.142615 7.831582 3.016639 4.301699 16 C 5.223992 1.350447 3.589023 3.734495 3.464055 17 C 6.250342 3.613416 3.610179 2.744933 3.650907 18 C 2.535390 6.253585 9.967385 4.387615 5.654224 19 C 6.531339 2.332626 2.343174 4.864476 4.502166 20 C 7.396606 4.108291 2.353407 4.133663 4.648348 21 C 5.944794 3.803213 6.069121 4.199845 1.340895 22 C 1.710662 6.003051 10.143550 5.126627 5.862175 23 C 7.490733 3.588062 1.339197 4.990673 4.982615 24 C 3.975977 7.633001 11.126038 5.185942 6.613748 25 C 7.060956 5.360355 6.576645 4.014086 2.087915 26 C 4.699281 8.714392 12.425989 6.543863 7.718787 27 C 4.971957 8.069605 11.072474 4.920732 6.724066 28 C 6.073620 9.991319 13.530753 7.469255 8.744047 29 C 6.289086 9.432253 12.293529 6.090658 7.876229 30 C 6.761399 10.318752 13.475328 7.278444 8.818582 31 C 8.185794 11.709357 14.734836 8.504520 10.058082 32 H 2.767668 2.331703 6.070380 3.302922 4.099241 33 H 3.265102 3.890986 7.434964 2.590513 2.072482 34 H 3.397829 2.306581 6.345847 3.353482 2.058718 35 H 4.380767 4.943258 6.929803 2.530504 5.189750 36 H 4.785034 3.892439 5.439407 3.105137 5.164833 37 H 3.825869 4.589981 7.060364 3.846551 5.932683 38 H 5.196696 4.597405 6.380514 0.976553 2.439290 39 H 6.458756 4.491057 4.495591 2.323663 3.848504 40 H 6.934627 2.570032 2.608112 5.837137 5.205052 41 H 8.352131 5.192178 2.596815 4.754197 5.444003 42 H 5.850249 3.429457 6.096981 4.874508 2.130574 43 H 2.445817 6.813329 11.103074 6.170648 6.685330 44 H 7.995419 6.361428 7.067507 4.607971 3.129140 45 H 4.430204 8.680740 12.659774 7.032068 7.942206 46 H 4.902780 7.458268 10.154143 4.008383 6.094294 47 H 6.772694 10.844071 14.521331 8.502938 9.636647 48 H 7.112995 9.915868 12.417120 6.255578 8.201272 6 7 8 9 10 6 N 0.000000 7 N 5.089401 0.000000 8 N 6.960706 2.252745 0.000000 9 N 7.607760 10.709958 12.708393 0.000000 10 C 3.228483 2.969270 4.487571 10.382210 0.000000 11 C 2.494142 4.447485 5.929314 10.044786 1.559931 12 C 3.582665 2.425558 3.605234 10.437368 1.545798 13 C 4.667666 3.409569 4.385262 11.822107 1.533415 14 C 3.019802 5.376347 7.009334 10.088675 2.549938 15 C 1.298310 4.884277 6.488050 8.866914 2.553414 16 C 5.518182 4.295283 4.657591 12.922241 2.574658 17 C 5.493613 3.690531 4.701132 12.213357 2.546785 18 C 1.376430 5.986267 7.754351 6.861522 4.434791 19 C 6.847779 5.214651 5.200575 14.217657 3.864255 20 C 6.828524 4.715391 5.237291 13.565767 3.841893 21 C 6.054833 2.196944 1.323488 12.293615 3.594415 22 C 2.313933 6.462361 7.935221 7.769851 4.806124 23 C 7.389873 5.364766 5.449624 14.487231 4.329346 24 C 2.452761 6.708199 8.609240 5.392140 5.546414 25 C 6.398835 1.322783 1.352540 11.753860 4.116573 26 C 3.742518 7.863463 9.652325 4.830587 6.825987 27 C 2.828051 6.548769 8.630411 4.831355 5.619463 28 C 4.876447 8.729988 10.586923 3.509128 7.927650 29 C 4.212918 7.561935 9.660432 3.509588 6.911426 30 C 5.069136 8.599082 10.594801 2.591009 7.969424 31 C 6.463473 9.734121 11.736346 1.162633 9.287658 32 H 3.327906 4.959436 6.082092 10.933549 2.142321 33 H 2.967698 2.730571 4.162535 9.464273 2.159623 34 H 4.063204 3.300793 3.916691 11.118388 2.193562 35 H 2.789404 5.286552 7.160535 9.304927 2.828239 36 H 4.057791 5.499158 6.958739 11.053533 2.764507 37 H 3.252795 6.381006 7.968829 10.127649 3.498829 38 H 3.785294 1.921600 4.051130 9.723872 1.932036 39 H 5.266436 3.540505 4.941266 11.511519 2.708779 40 H 7.579994 6.050747 5.754953 15.057345 4.726972 41 H 7.570183 5.291772 5.824226 13.974626 4.711950 42 H 6.406079 3.226032 2.152499 12.899455 4.003569 43 H 3.357925 7.320355 8.676686 7.741387 5.825025 44 H 7.101795 2.102375 2.149452 11.917458 4.950433 45 H 4.106823 8.251724 9.880070 5.631647 7.110434 46 H 2.446497 5.834582 7.995746 5.650907 4.848569 47 H 5.843177 9.665329 11.444245 3.491754 8.902312 48 H 4.841947 7.722780 9.882627 3.492726 7.245306 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067056 0.000000 15 C 1.504644 2.905440 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815143 4.486442 17 C 3.569547 3.636035 1.396256 3.627672 4.915251 18 C 3.672151 4.447704 5.904689 4.275331 2.218617 19 C 4.435578 4.400266 2.450294 4.834196 5.824307 20 C 4.743454 4.800818 2.441057 4.681249 6.168070 21 C 4.895605 2.530991 3.608453 6.110537 5.430696 22 C 3.911013 4.573590 6.187787 4.755678 2.436432 23 C 5.069218 5.083166 2.796028 5.175029 6.525590 24 C 4.937787 5.573441 7.042368 5.326470 3.582132 25 C 5.633838 3.474828 4.213061 6.560031 6.142634 26 C 6.167804 6.694112 8.331354 6.609490 4.727884 27 C 5.217893 5.847494 7.064491 5.360305 4.119884 28 C 7.359073 7.827559 9.436571 7.682000 5.975009 29 C 6.580026 7.114335 8.334195 6.632701 5.504952 30 C 7.540976 8.016009 9.442833 7.696677 6.304587 31 C 8.915093 9.339604 10.742344 9.001679 7.714766 32 H 1.094368 2.812889 2.632814 2.149826 2.107521 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830301 4.230588 3.123055 35 H 2.165039 4.183897 3.538287 1.090999 2.743275 36 H 2.170679 4.235196 2.692815 1.093000 3.440828 37 H 2.163039 4.699227 4.008577 1.093030 2.718601 38 H 3.219971 2.409444 2.727479 3.780880 3.745829 39 H 3.760611 3.869854 2.130228 3.643602 4.942690 40 H 5.145526 5.084805 3.426292 5.609419 6.464542 41 H 5.628005 5.708590 3.426351 5.389704 7.026208 42 H 5.085716 2.870560 3.918058 6.386634 5.614993 43 H 4.945182 5.450489 7.189331 5.796373 3.496388 44 H 6.480944 4.457806 5.010256 7.274788 6.979162 45 H 6.355208 6.854043 8.594178 6.924397 4.858815 46 H 4.564462 5.266430 6.225617 4.589187 3.712085 47 H 8.298763 8.720850 10.417319 8.661353 6.871731 48 H 7.043171 7.558877 8.588534 6.955570 6.135824 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813399 0.000000 19 C 1.384606 2.782693 7.997985 0.000000 20 C 2.758145 1.391151 8.148161 2.424648 0.000000 21 C 3.742936 4.286720 6.824451 4.499870 4.968245 22 C 6.655090 7.289584 1.372928 8.007929 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914906 7.794488 1.469611 9.264961 9.162602 25 C 4.875784 4.315908 7.250870 5.541412 5.041666 26 C 9.121920 9.147801 2.509694 10.487395 10.513598 27 C 8.121920 7.582172 2.480740 9.420566 8.951259 28 C 10.318916 10.143199 3.778383 11.676338 11.521396 29 C 9.442714 8.750442 3.760199 10.724178 10.108914 30 C 10.468095 9.970475 4.270542 11.789288 11.343135 31 C 11.813772 11.188307 5.698898 13.120283 12.550926 32 H 2.736801 3.854839 4.305786 3.967219 4.821428 33 H 4.135536 4.487627 3.626238 5.466239 5.743157 34 H 2.891639 4.124577 4.784495 4.168018 5.118432 35 H 4.549473 3.838846 4.088692 5.567743 4.988304 36 H 3.349528 3.001192 5.341945 4.130807 3.841530 37 H 4.529237 4.629439 4.294591 5.490617 5.573101 38 H 4.015416 2.894843 4.927253 5.069320 4.214409 39 H 3.351799 1.084167 6.605047 3.866798 2.148245 40 H 2.152433 3.866075 8.649934 1.083436 3.410826 41 H 3.842179 2.165465 8.916687 3.400383 1.084119 42 H 3.674008 4.781651 7.097732 4.359217 5.342864 43 H 7.573632 8.328882 2.219606 8.915845 9.582157 44 H 5.761745 4.863842 7.955470 6.322315 5.494444 45 H 9.240564 9.535795 2.743936 10.609838 10.876874 46 H 7.364875 6.628318 2.668007 8.617144 7.984164 47 H 11.247150 11.170548 4.654010 12.613993 12.548050 48 H 9.786532 8.837152 4.627852 11.012292 10.161171 21 22 23 24 25 21 C 0.000000 22 C 6.868436 0.000000 23 C 5.038996 8.845298 0.000000 24 C 7.822930 2.537244 9.798543 0.000000 25 C 2.089115 7.657115 5.589874 7.950190 0.000000 26 C 8.853550 3.024510 11.096598 1.402835 9.053641 27 C 8.005958 3.774762 9.762018 1.402326 7.781940 28 C 9.896808 4.407602 12.201486 2.424255 9.884220 29 C 9.143495 4.956292 10.996043 2.425097 8.728990 30 C 10.032734 5.215389 12.161042 2.801132 9.740315 31 C 11.261546 6.620121 13.431405 4.229507 10.819992 32 H 4.931504 4.210802 4.840128 5.685581 6.023561 33 H 3.201737 3.816640 6.125736 4.655950 3.870455 34 H 2.644475 4.597123 5.108380 6.051336 4.134326 35 H 6.393960 4.864839 5.724126 4.889800 6.514670 36 H 6.129965 5.779641 4.312884 6.390399 6.560406 37 H 6.991928 4.636521 5.929626 5.351361 7.579341 38 H 3.676414 5.657943 5.116607 5.621737 3.139300 39 H 4.675023 7.272095 3.372335 7.416813 4.261147 40 H 5.010715 8.509404 2.162126 9.980684 6.289775 41 H 5.753928 9.428466 2.144576 9.834623 5.507646 42 H 1.081207 6.935625 5.136537 8.211282 3.148889 43 H 7.604438 1.080658 9.816733 2.947155 8.462682 44 H 3.134862 8.476543 6.176531 8.514349 1.081457 45 H 8.991466 2.727282 11.337963 2.164771 9.417847 46 H 7.414983 4.039684 8.860194 2.146300 7.086961 47 H 10.741458 5.067266 13.189926 3.407412 10.788568 48 H 9.482210 5.898442 11.151811 3.408553 8.844432 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805780 6.137794 8.073119 7.516542 8.388709 33 H 5.719166 4.988016 6.826376 6.224551 7.048961 34 H 7.065637 6.527576 8.289625 7.834783 8.634451 35 H 6.234102 4.667650 7.172137 5.855053 7.014128 36 H 7.690375 6.349019 8.747312 7.589233 8.707676 37 H 6.521754 5.527221 7.615077 6.778855 7.731547 38 H 6.934497 5.295523 7.793379 6.371848 7.552325 39 H 8.799681 7.025493 9.687152 8.101294 9.380767 40 H 11.144444 10.244342 12.382253 11.575400 12.584803 41 H 11.211392 9.492070 12.146083 10.571756 11.859493 42 H 9.174050 8.553674 10.297430 9.747037 10.563080 43 H 2.916556 4.321326 4.252449 5.321089 5.296624 44 H 9.616519 8.197227 10.335596 9.023764 10.067124 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396798 47 H 2.146353 3.872743 1.084712 3.409323 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788616 0.000000 33 H 8.367492 3.256692 0.000000 34 H 9.997085 2.600972 1.779444 0.000000 35 H 8.255018 3.058773 4.260363 4.740988 0.000000 36 H 9.985873 2.497485 4.714734 4.522950 1.776257 37 H 9.039135 2.474508 4.855650 4.871221 1.774290 38 H 8.721146 4.031732 2.594628 3.460812 3.484216 39 H 10.529869 4.314587 4.524907 4.583845 3.535028 40 H 13.942528 4.492532 6.144224 4.648250 6.438455 41 H 13.004193 5.801148 6.596395 6.118811 5.549816 42 H 11.837992 4.892103 3.585250 2.543787 6.827021 43 H 6.630687 5.143462 4.655532 5.377448 5.921671 44 H 11.050417 6.955087 4.764701 5.186523 7.109861 45 H 4.579665 6.838751 5.895082 7.064055 6.708848 46 H 4.595678 5.569985 4.530055 6.041147 3.793626 47 H 2.674453 8.951053 7.700180 9.117739 8.197045 48 H 2.674571 8.045497 6.734060 8.373258 6.063031 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816127 0.000000 39 H 3.159281 4.701264 2.408958 0.000000 40 H 4.934325 6.135763 6.047775 4.950143 0.000000 41 H 4.512603 6.280339 4.763754 2.499239 4.299101 42 H 6.393961 7.165534 4.506873 5.345141 4.649780 43 H 6.815475 5.597767 6.651914 8.332619 9.349359 44 H 7.243792 8.325522 3.662888 4.643133 7.105513 45 H 8.009701 6.750250 7.443946 9.299833 11.178001 46 H 5.506986 4.896277 4.412184 6.015810 9.493006 47 H 9.737989 8.537537 8.813816 10.741176 13.281981 48 H 7.827751 7.179703 6.477037 8.082341 11.921162 41 42 43 44 45 41 H 0.000000 42 H 6.218198 0.000000 43 H 10.473691 7.599131 0.000000 44 H 5.769823 4.166138 9.284370 0.000000 45 H 11.646945 9.189596 2.251027 10.062899 0.000000 46 H 8.477671 8.024992 4.793497 7.477767 4.296686 47 H 13.194832 11.094939 4.700246 11.246485 2.452406 48 H 10.519133 10.173730 6.343574 9.022439 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480057 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758354 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8008615589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 -0.000020 0.000004 Rot= 1.000000 -0.000011 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3556. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003232 -0.000002204 2 9 0.000000449 -0.000002398 -0.000000524 3 9 -0.000000262 0.000001446 0.000000303 4 8 -0.000000416 0.000001556 0.000000673 5 7 -0.000000011 -0.000001059 0.000003208 6 7 0.000000041 -0.000000271 -0.000001576 7 7 -0.000000248 0.000000330 0.000004076 8 7 -0.000000059 -0.000001157 0.000005707 9 7 -0.000000486 0.000002497 -0.000000591 10 6 -0.000000013 0.000000109 0.000000179 11 6 0.000000161 -0.000000432 -0.000001668 12 6 0.000000142 -0.000001327 0.000001442 13 6 -0.000000117 0.000000431 0.000000151 14 6 -0.000000068 0.000001119 -0.000002875 15 6 0.000000343 -0.000001109 -0.000001761 16 6 0.000000205 -0.000000780 -0.000000163 17 6 -0.000000320 0.000002019 0.000000683 18 6 0.000000164 -0.000001224 -0.000001732 19 6 0.000000151 -0.000000512 -0.000000055 20 6 -0.000000367 0.000002423 0.000000615 21 6 0.000000272 -0.000001999 0.000004105 22 6 0.000000594 -0.000002910 -0.000001969 23 6 -0.000000287 0.000001104 0.000000227 24 6 0.000000207 -0.000000425 -0.000001482 25 6 -0.000000208 0.000000318 0.000005279 26 6 0.000000357 -0.000001378 -0.000001704 27 6 -0.000000220 0.000001253 -0.000001034 28 6 0.000000170 -0.000000569 -0.000001660 29 6 -0.000000216 0.000002036 -0.000000741 30 6 -0.000000146 0.000001085 -0.000001001 31 6 -0.000000245 0.000001900 -0.000000882 32 1 0.000000308 -0.000001396 -0.000002070 33 1 0.000000218 -0.000001560 0.000001484 34 1 0.000000425 -0.000002606 0.000001029 35 1 -0.000000284 0.000002125 -0.000002481 36 1 -0.000000185 0.000001618 -0.000002868 37 1 0.000000031 0.000000737 -0.000004182 38 1 -0.000000340 0.000001543 0.000001913 39 1 -0.000000566 0.000003026 0.000000863 40 1 0.000000261 -0.000001505 -0.000000411 41 1 -0.000000694 0.000003658 0.000000920 42 1 0.000000412 -0.000003106 0.000003713 43 1 0.000000796 -0.000003916 -0.000002268 44 1 -0.000000478 0.000001260 0.000006395 45 1 0.000000500 -0.000002685 -0.000002126 46 1 -0.000000358 0.000001955 -0.000000796 47 1 0.000000294 -0.000001323 -0.000001755 48 1 -0.000000573 0.000003331 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000029 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 97 DE= -2.96D-11 DEPred=-3.52D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00129 0.00243 0.00291 0.00430 Eigenvalues --- 0.00546 0.00959 0.00986 0.01209 0.01479 Eigenvalues --- 0.01525 0.01825 0.01885 0.02036 0.02076 Eigenvalues --- 0.02098 0.02137 0.02151 0.02172 0.02183 Eigenvalues --- 0.02199 0.02206 0.02213 0.02222 0.02238 Eigenvalues --- 0.02258 0.02269 0.02277 0.02297 0.02437 Eigenvalues --- 0.02514 0.02589 0.02815 0.03416 0.04741 Eigenvalues --- 0.04845 0.04983 0.05295 0.05502 0.05606 Eigenvalues --- 0.05699 0.05899 0.05961 0.06863 0.07508 Eigenvalues --- 0.07594 0.07968 0.08681 0.09213 0.12055 Eigenvalues --- 0.12827 0.13130 0.15002 0.15027 0.15763 Eigenvalues --- 0.15926 0.15947 0.15996 0.16002 0.16004 Eigenvalues --- 0.16029 0.16065 0.16142 0.16306 0.16679 Eigenvalues --- 0.17931 0.18073 0.19871 0.20875 0.22015 Eigenvalues --- 0.22267 0.22512 0.22633 0.23372 0.23820 Eigenvalues --- 0.24032 0.24211 0.24360 0.24906 0.24984 Eigenvalues --- 0.25008 0.25343 0.25893 0.26349 0.27044 Eigenvalues --- 0.27915 0.28312 0.29372 0.30966 0.31652 Eigenvalues --- 0.32065 0.32686 0.33416 0.34257 0.34394 Eigenvalues --- 0.34456 0.34611 0.34637 0.34867 0.34996 Eigenvalues --- 0.35242 0.35390 0.35408 0.35447 0.35500 Eigenvalues --- 0.35545 0.35613 0.35817 0.35907 0.36119 Eigenvalues --- 0.36311 0.38037 0.41361 0.42472 0.42908 Eigenvalues --- 0.43152 0.43773 0.44241 0.44838 0.45598 Eigenvalues --- 0.46584 0.46959 0.47051 0.47386 0.47710 Eigenvalues --- 0.47980 0.48086 0.49035 0.49812 0.50075 Eigenvalues --- 0.53154 0.54202 0.56464 0.57186 0.61210 Eigenvalues --- 0.61917 0.65506 1.26566 Eigenvalue 1 is 5.07D-05 Eigenvector: D92 D91 D90 D89 D102 1 0.51821 0.50762 0.47185 0.46126 0.07210 D86 D104 D4 D111 D101 1 0.06444 0.06158 -0.05454 -0.04536 0.04070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.88795778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90925 0.09075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 -0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23269 R3 2.55197 -0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 0.00000 -0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 0.00000 -0.00000 -0.00000 2.45345 R11 2.60108 0.00000 -0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 -0.00000 0.00000 0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89773 -0.00000 -0.00000 0.00000 0.00000 2.89774 R19 2.89050 -0.00000 -0.00000 0.00000 0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R30 2.62889 -0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 0.00000 0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00001 -0.00000 2.69923 A1 1.56367 0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00001 0.00001 1.86944 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27391 A6 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 0.00000 0.00000 -0.00001 -0.00001 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 -0.00000 -0.00000 0.00001 0.00001 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A29 2.02987 0.00000 0.00000 -0.00000 -0.00000 2.02986 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 -0.00000 0.00000 0.00000 2.10921 A38 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19113 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A41 2.15797 -0.00000 -0.00000 0.00000 0.00000 2.15797 A42 2.13395 -0.00000 -0.00000 0.00000 0.00000 2.13395 A43 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 0.00000 0.00000 0.00000 0.00000 2.09287 A45 2.00058 0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 0.00000 0.00000 -0.00000 -0.00000 2.07704 A47 2.20556 -0.00000 -0.00000 0.00000 0.00000 2.20557 A48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 0.00000 -0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A54 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 0.00000 0.00000 2.14393 A56 2.21232 -0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 -0.00000 -0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.25430 0.00000 0.00000 -0.00000 -0.00000 2.25429 A60 2.06898 0.00000 -0.00000 -0.00000 -0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 0.00000 -0.00000 0.00000 0.00000 2.12527 A64 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07276 -0.00000 -0.00000 0.00000 0.00000 2.07277 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 A72 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 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-0.72973 D7 1.39173 0.00000 0.00000 0.00001 0.00001 1.39174 D8 3.10488 0.00000 -0.00000 0.00000 -0.00000 3.10488 D9 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D10 -0.98546 -0.00000 -0.00000 -0.00001 -0.00001 -0.98548 D11 1.10061 -0.00000 -0.00000 -0.00001 -0.00001 1.10061 D12 -3.12292 0.00000 -0.00000 -0.00001 -0.00001 -3.12293 D13 2.11047 -0.00000 -0.00000 -0.00001 -0.00001 2.11046 D14 -2.08663 -0.00000 -0.00000 -0.00001 -0.00001 -2.08664 D15 -0.02698 0.00000 -0.00000 -0.00001 -0.00001 -0.02699 D16 -0.00542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D17 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10515 -0.00000 0.00000 -0.00000 -0.00000 -3.10515 D19 0.04386 -0.00000 0.00000 -0.00000 -0.00000 0.04385 D20 -0.00734 -0.00000 -0.00000 0.00000 0.00000 -0.00734 D21 -3.12282 -0.00000 -0.00000 0.00000 0.00000 -3.12282 D22 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D23 -3.13567 -0.00000 -0.00000 0.00001 0.00001 -3.13566 D24 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D25 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D30 -0.92267 0.00000 0.00000 0.00001 0.00001 -0.92267 D31 1.24537 0.00000 0.00000 -0.00000 -0.00000 1.24537 D32 -2.98937 0.00000 0.00000 0.00000 0.00000 -2.98937 D33 -2.99323 -0.00000 0.00000 0.00001 0.00001 -2.99322 D34 -0.82519 -0.00000 0.00000 0.00000 0.00000 -0.82519 D35 1.22325 -0.00000 0.00000 0.00001 0.00001 1.22326 D36 1.17386 -0.00000 0.00000 0.00001 0.00001 1.17387 D37 -2.94128 -0.00000 0.00000 -0.00000 -0.00000 -2.94128 D38 -0.89284 -0.00000 0.00000 0.00000 0.00000 -0.89283 D39 1.16710 -0.00000 -0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 -0.00000 -0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01838 -0.00000 -0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06479 0.00000 0.00000 -0.00001 -0.00001 -3.06479 D43 1.13390 0.00000 0.00000 -0.00001 -0.00001 1.13389 D44 -0.96708 0.00000 0.00000 -0.00001 -0.00001 -0.96709 D45 -0.95852 0.00000 -0.00000 -0.00001 -0.00001 -0.95853 D46 -3.04303 0.00000 0.00000 -0.00001 -0.00001 -3.04303 D47 1.13918 0.00000 0.00000 -0.00001 -0.00001 1.13918 D48 -3.09458 -0.00000 0.00000 -0.00001 -0.00001 -3.09458 D49 0.05133 0.00000 0.00000 -0.00001 -0.00001 0.05132 D50 1.12799 -0.00000 -0.00000 0.00000 0.00000 1.12799 D51 -2.00929 -0.00000 0.00000 0.00000 0.00000 -2.00929 D52 -0.98490 -0.00000 0.00000 -0.00000 -0.00000 -0.98491 D53 2.16100 -0.00000 0.00000 -0.00000 -0.00000 2.16100 D54 1.12659 0.00000 0.00000 0.00000 0.00000 1.12659 D55 -0.97591 0.00000 0.00000 0.00000 0.00000 -0.97590 D56 -3.06481 0.00000 0.00000 0.00000 0.00001 -3.06480 D57 -1.06910 -0.00000 -0.00000 0.00001 0.00001 -1.06909 D58 3.11159 -0.00000 -0.00000 0.00001 0.00001 3.11160 D59 1.02269 -0.00000 -0.00000 0.00001 0.00001 1.02270 D60 -3.11738 -0.00000 0.00000 0.00001 0.00001 -3.11737 D61 1.06332 -0.00000 0.00000 0.00001 0.00001 1.06333 D62 -1.02559 -0.00000 0.00000 0.00001 0.00001 -1.02558 D63 1.92297 0.00000 0.00000 0.00000 0.00001 1.92298 D64 -1.24650 0.00000 0.00000 0.00000 0.00001 -1.24649 D65 -2.18048 -0.00000 0.00000 -0.00000 -0.00000 -2.18048 D66 0.93323 -0.00000 0.00000 -0.00001 -0.00000 0.93323 D67 -0.11506 0.00000 0.00000 -0.00000 0.00000 -0.11506 D68 2.99865 -0.00000 0.00000 -0.00000 -0.00000 2.99865 D69 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00141 D70 3.14104 0.00000 0.00000 -0.00001 -0.00001 3.14104 D71 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13604 D72 -0.00469 0.00000 0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D74 0.00814 -0.00000 -0.00000 0.00000 0.00000 0.00814 D75 0.00382 0.00000 -0.00000 0.00000 0.00000 0.00382 D76 -3.12942 -0.00000 -0.00000 0.00000 0.00000 -3.12942 D77 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D78 0.00299 0.00000 -0.00000 0.00000 0.00000 0.00299 D79 0.00212 -0.00000 -0.00000 0.00000 0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 -0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D86 -3.13940 -0.00000 -0.00000 0.00002 0.00002 -3.13938 D87 3.14066 0.00000 0.00000 -0.00002 -0.00002 3.14064 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.07846 0.00000 0.00000 0.00013 0.00014 -3.07832 D90 0.06358 0.00000 0.00000 0.00014 0.00014 0.06372 D91 0.06514 0.00000 -0.00000 0.00015 0.00015 0.06529 D92 -3.07601 0.00000 -0.00000 0.00016 0.00016 -3.07585 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00153 0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D96 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14009 D97 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13806 D101 -3.13855 -0.00000 -0.00000 0.00002 0.00001 -3.13854 D102 0.00776 -0.00000 -0.00000 0.00002 0.00002 0.00778 D103 0.00259 -0.00000 -0.00000 0.00001 0.00001 0.00260 D104 -3.13428 -0.00000 -0.00000 0.00002 0.00002 -3.13426 D105 3.13916 0.00000 0.00000 -0.00001 -0.00001 3.13914 D106 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D107 -0.00200 0.00000 0.00000 -0.00001 -0.00001 -0.00201 D108 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14120 D109 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13554 -0.00000 -0.00000 -0.00001 -0.00001 3.13553 D112 -0.00380 0.00000 0.00000 -0.00001 -0.00001 -0.00381 D113 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D114 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D115 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D120 -0.00186 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D121 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00098 D122 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000593 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-6.330821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750522 -1.702380 2.567357 2 9 0 -3.564860 -1.123644 1.733714 3 9 0 -6.998868 -1.094725 -1.439039 4 8 0 -0.862897 0.286069 -1.253081 5 7 0 -2.130288 2.033809 0.730882 6 7 0 1.549472 -1.022112 0.232280 7 7 0 -1.827172 2.736070 -0.380951 8 7 0 -3.508269 3.733263 0.739036 9 7 0 8.649907 0.932286 -1.676146 10 6 0 -1.553551 -0.210375 -0.135642 11 6 0 -0.885183 -1.562782 0.261432 12 6 0 -1.430476 0.801086 1.026809 13 6 0 -3.029081 -0.453260 -0.475026 14 6 0 -0.803300 -2.512759 -0.934594 15 6 0 0.478628 -1.383564 0.871227 16 6 0 -3.962360 -0.893967 0.463695 17 6 0 -3.506427 -0.242281 -1.770076 18 6 0 2.650068 -0.968164 1.057105 19 6 0 -5.297380 -1.116836 0.171834 20 6 0 -4.837842 -0.452430 -2.114277 21 6 0 -3.134181 2.638740 1.382230 22 6 0 2.402176 -1.305778 2.364583 23 6 0 -5.712298 -0.886660 -1.130991 24 6 0 3.945744 -0.567267 0.491185 25 6 0 -2.683401 3.743199 -0.332813 26 6 0 5.118724 -0.564571 1.260637 27 6 0 4.019741 -0.175053 -0.853140 28 6 0 6.328894 -0.179878 0.709214 29 6 0 5.225027 0.211278 -1.416272 30 6 0 6.388912 0.211532 -0.636082 31 6 0 7.635325 0.608804 -1.209561 32 1 0 -1.527626 -2.010138 1.026141 33 1 0 -0.372786 1.031085 1.179102 34 1 0 -1.846718 0.399903 1.950820 35 1 0 -0.147283 -2.099246 -1.702009 36 1 0 -1.794231 -2.673905 -1.366721 37 1 0 -0.404522 -3.479817 -0.617593 38 1 0 -1.062223 1.240152 -1.313503 39 1 0 -2.799436 0.089333 -2.522150 40 1 0 -5.985163 -1.457661 0.936443 41 1 0 -5.196020 -0.285606 -3.123828 42 1 0 -3.547700 2.257740 2.305730 43 1 0 3.084941 -1.341252 3.201480 44 1 0 -2.703710 4.507518 -1.097636 45 1 0 5.093609 -0.869475 2.301519 46 1 0 3.113681 -0.177265 -1.448446 47 1 0 7.230094 -0.182190 1.312897 48 1 0 5.271383 0.513987 -2.457000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433105 0.000000 3 F 8.744913 4.675427 0.000000 4 O 4.599217 4.267182 6.292163 0.000000 5 N 5.062689 3.610150 6.180563 2.932061 0.000000 6 N 2.560013 5.331136 8.710494 3.120443 4.809147 7 N 5.919194 4.731677 6.522345 2.773615 1.349527 8 N 7.143268 4.958038 6.343325 4.780133 2.187931 9 N 9.346071 12.847354 15.781291 9.544109 11.100439 10 C 3.852406 2.893773 5.668545 1.404325 2.473834 11 C 2.830602 3.088871 6.363004 2.390083 3.834859 12 C 3.660243 2.959712 6.378205 2.405262 1.448074 13 C 5.010169 2.369601 4.135215 2.417505 2.906468 14 C 3.915959 4.083592 6.375763 2.817521 5.020557 15 C 1.747119 4.142612 7.831584 3.016628 4.301695 16 C 5.224001 1.350447 3.589022 3.734498 3.464066 17 C 6.250346 3.613415 3.610179 2.744938 3.650909 18 C 2.535391 6.253583 9.967383 4.387595 5.654208 19 C 6.531348 2.332626 2.343174 4.864479 4.502174 20 C 7.396613 4.108290 2.353407 4.133669 4.648350 21 C 5.944810 3.803230 6.069113 4.199840 1.340894 22 C 1.710664 6.003057 10.143556 5.126614 5.862172 23 C 7.490742 3.588062 1.339197 4.990680 4.982620 24 C 3.975979 7.632994 11.126029 5.185911 6.613714 25 C 7.060959 5.360379 6.576663 4.014085 2.087916 26 C 4.699288 8.714413 12.425995 6.543864 7.718834 27 C 4.971953 8.069561 11.072436 4.920645 6.723917 28 C 6.073626 9.991329 13.530749 7.469241 8.744063 29 C 6.289083 9.432207 12.293485 6.090570 7.876074 30 C 6.761399 10.318731 13.475300 7.278392 8.818507 31 C 8.185792 11.709330 14.734799 8.504460 10.057990 32 H 2.767674 2.331706 6.070386 3.302921 4.099255 33 H 3.265103 3.890988 7.434965 2.590515 2.072480 34 H 3.397847 2.306587 6.345842 3.353482 2.058716 35 H 4.380758 4.943261 6.929822 2.530488 5.189741 36 H 4.785039 3.892446 5.439420 3.105116 5.164828 37 H 3.825874 4.589982 7.060371 3.846537 5.932683 38 H 5.196692 4.597418 6.380530 0.976553 2.439295 39 H 6.458755 4.491054 4.495592 2.323667 3.848502 40 H 6.934639 2.570034 2.608110 5.837141 5.205063 41 H 8.352137 5.192178 2.596815 4.754205 5.444004 42 H 5.850275 3.429469 6.096956 4.874503 2.130574 43 H 2.445820 6.813336 11.103081 6.170633 6.685321 44 H 7.995419 6.361455 7.067536 4.607970 3.129142 45 H 4.430215 8.680789 12.659800 7.032100 7.942333 46 H 4.902771 7.458196 10.154086 4.008244 6.094057 47 H 6.772702 10.844097 14.521337 8.502941 9.636708 48 H 7.112990 9.915801 12.417056 6.255459 8.201048 6 7 8 9 10 6 N 0.000000 7 N 5.089372 0.000000 8 N 6.960686 2.252744 0.000000 9 N 7.607754 10.709824 12.708258 0.000000 10 C 3.228473 2.969274 4.487569 10.382166 0.000000 11 C 2.494138 4.447486 5.929316 10.044775 1.559932 12 C 3.582655 2.425556 3.605233 10.437303 1.545799 13 C 4.667658 3.409585 4.385265 11.822064 1.533416 14 C 3.019794 5.376341 7.009329 10.088674 2.549935 15 C 1.298310 4.884265 6.488046 8.866908 2.553411 16 C 5.518176 4.295303 4.657604 12.922205 2.574658 17 C 5.493604 3.690548 4.701128 12.213307 2.546786 18 C 1.376429 5.986237 7.754335 6.861518 4.434783 19 C 6.847774 5.214672 5.200586 14.217620 3.864255 20 C 6.828517 4.715410 5.237289 13.565720 3.841894 21 C 6.054819 2.196943 1.323488 12.293510 3.594411 22 C 2.313933 6.462343 7.935219 7.769849 4.806122 23 C 7.389869 5.364787 5.449628 14.487190 4.329348 24 C 2.452760 6.708145 8.609198 5.392136 5.546397 25 C 6.398808 1.322783 1.352540 11.753708 4.116575 26 C 3.742515 7.863492 9.652381 4.830582 6.826002 27 C 2.828052 6.548587 8.630232 4.831353 5.619398 28 C 4.876443 8.729983 10.586942 3.509124 7.927650 29 C 4.212918 7.561743 9.660237 3.509585 6.911361 30 C 5.069133 8.598978 10.594704 2.591006 7.969389 31 C 6.463467 9.733997 11.736225 1.162633 9.287615 32 H 3.327904 4.959449 6.082108 10.933544 2.142326 33 H 2.967686 2.730564 4.162534 9.464205 2.159625 34 H 4.063202 3.300791 3.916691 11.118338 2.193562 35 H 2.789386 5.286540 7.160524 9.304913 2.828238 36 H 4.057780 5.499151 6.958732 11.053523 2.764501 37 H 3.252798 6.381002 7.968828 10.127678 3.498827 38 H 3.785266 1.921606 4.051131 9.723773 1.932042 39 H 5.266422 3.540516 4.941256 11.511462 2.708778 40 H 7.579992 6.050769 5.754969 15.057315 4.726973 41 H 7.570177 5.291790 5.824219 13.974575 4.711953 42 H 6.406074 3.226031 2.152499 12.899371 4.003564 43 H 3.357925 7.320329 8.676679 7.741385 5.825021 44 H 7.101764 2.102376 2.149453 11.917281 4.950436 45 H 4.106818 8.251837 9.880226 5.631643 7.110478 46 H 2.446499 5.834303 7.995469 5.650907 4.848464 47 H 5.843172 9.665372 11.444323 3.491748 8.902329 48 H 4.841947 7.722507 9.882342 3.492725 7.245214 11 12 13 14 15 11 C 0.000000 12 C 2.543820 0.000000 13 C 2.523828 2.526743 0.000000 14 C 1.529587 3.901540 3.067057 0.000000 15 C 1.504643 2.905439 3.870644 2.485841 0.000000 16 C 3.155509 3.098506 1.395144 3.815149 4.486442 17 C 3.569547 3.636036 1.396255 3.627671 4.915249 18 C 3.672148 4.447696 5.904684 4.275323 2.218617 19 C 4.435580 4.400267 2.450294 4.834205 5.824308 20 C 4.743457 4.800819 2.441057 4.681254 6.168070 21 C 4.895608 2.530990 3.608450 6.110534 5.430695 22 C 3.911014 4.573591 6.187788 4.755675 2.436432 23 C 5.069222 5.083167 2.796029 5.175039 6.525592 24 C 4.937782 5.573421 7.042354 5.326462 3.582131 25 C 5.633840 3.474827 4.213074 6.560026 6.142625 26 C 6.167799 6.694155 8.331365 6.609450 4.727883 27 C 5.217887 5.847386 7.064437 5.360338 4.119882 28 C 7.359065 7.827577 9.436570 7.681967 5.975008 29 C 6.580019 7.114227 8.334138 6.632730 5.504950 30 C 7.540968 8.015960 9.442801 7.696673 6.304584 31 C 8.915081 9.339543 10.742304 9.001675 7.714760 32 H 1.094368 2.812902 2.632820 2.149827 2.107522 33 H 2.798717 1.093069 3.463427 4.148720 2.578802 34 H 2.762375 1.089955 2.830301 4.230595 3.123061 35 H 2.165038 4.183893 3.538293 1.090998 2.743266 36 H 2.170678 4.235194 2.692813 1.092999 3.440825 37 H 2.163040 4.699230 4.008576 1.093030 2.718605 38 H 3.219970 2.409450 2.727493 3.780867 3.745818 39 H 3.760609 3.869852 2.130226 3.643594 4.942685 40 H 5.145530 5.084809 3.426293 5.609431 6.464544 41 H 5.628008 5.708591 3.426351 5.389708 7.026208 42 H 5.085720 2.870561 3.918047 6.386634 5.614999 43 H 4.945184 5.450486 7.189332 5.796374 3.496389 44 H 6.480946 4.457806 5.010273 7.274781 6.979151 45 H 6.355202 6.854148 8.594215 6.924330 4.858814 46 H 4.564456 5.266253 6.225532 4.589260 3.712081 47 H 8.298755 8.720902 10.417333 8.661303 6.871729 48 H 7.043164 7.558721 8.588452 6.955623 6.135821 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.639416 6.813391 0.000000 19 C 1.384605 2.782692 7.997983 0.000000 20 C 2.758145 1.391151 8.148156 2.424647 0.000000 21 C 3.742941 4.286711 6.824442 4.499871 4.968235 22 C 6.655095 7.289583 1.372928 8.007934 8.556065 23 C 2.367564 2.385272 8.644280 1.386539 1.385669 24 C 7.914897 7.794470 1.469612 9.264953 9.162587 25 C 4.875805 4.315918 7.250842 5.541434 5.041680 26 C 9.121935 9.147804 2.509696 10.487407 10.513601 27 C 8.121874 7.582117 2.480739 9.420524 8.951211 28 C 10.318920 10.143190 3.778383 11.676339 11.521387 29 C 9.442665 8.750381 3.760198 10.724132 10.108860 30 C 10.468069 9.970438 4.270541 11.789263 11.343100 31 C 11.813738 11.188260 5.698894 13.120250 12.550881 32 H 2.736807 3.854842 4.305786 3.967225 4.821432 33 H 4.135538 4.487629 3.626227 5.466240 5.743160 34 H 2.891641 4.124574 4.784498 4.168016 5.118429 35 H 4.549481 3.838854 4.088671 5.567757 4.988317 36 H 3.349535 3.001184 5.341936 4.130819 3.841531 37 H 4.529240 4.629435 4.294594 5.490622 5.573101 38 H 4.015431 2.894857 4.927226 5.069336 4.214424 39 H 3.351797 1.084167 6.605034 3.866796 2.148247 40 H 2.152434 3.866074 8.649935 1.083436 3.410825 41 H 3.842179 2.165467 8.916680 3.400383 1.084119 42 H 3.674003 4.781632 7.097736 4.359203 5.342841 43 H 7.573637 8.328880 2.219606 8.915852 9.582159 44 H 5.761771 4.863859 7.955435 6.322344 5.494467 45 H 9.240605 9.535821 2.743939 10.609873 10.876897 46 H 7.364801 6.628235 2.668004 8.617078 7.984094 47 H 11.247168 11.170551 4.654011 12.614007 12.548052 48 H 9.786460 8.837067 4.627851 11.012225 10.161095 21 22 23 24 25 21 C 0.000000 22 C 6.868442 0.000000 23 C 5.038989 8.845303 0.000000 24 C 7.822901 2.537246 9.798532 0.000000 25 C 2.089116 7.657102 5.589893 7.950136 0.000000 26 C 8.853611 3.024519 11.096605 1.402835 9.053680 27 C 8.005806 3.774758 9.761976 1.402326 7.781746 28 C 9.896835 4.407608 12.201483 2.424254 9.884220 29 C 9.143333 4.956290 10.995996 2.425096 8.728779 30 C 10.032659 5.215390 12.161013 2.801131 9.740202 31 C 11.261452 6.620120 13.431367 4.229503 10.819854 32 H 4.931520 4.210807 4.840134 5.685581 6.023576 33 H 3.201738 3.816635 6.125738 4.655926 3.870452 34 H 2.644475 4.597135 5.108377 6.051327 4.134326 35 H 6.393951 4.864824 5.724143 4.889779 6.514658 36 H 6.129960 5.779640 4.312895 6.390388 6.560398 37 H 6.991929 4.636526 5.929631 5.351369 7.579337 38 H 3.676416 5.657927 5.116623 5.621690 3.139302 39 H 4.675010 7.272089 3.372335 7.416790 4.261150 40 H 5.010721 8.509413 2.162124 9.980679 6.289800 41 H 5.753915 9.428467 2.144576 9.834607 5.507657 42 H 1.081207 6.935644 5.136515 8.211269 3.148890 43 H 7.604439 1.080658 9.816739 2.947156 8.462662 44 H 3.134864 8.476524 6.176558 8.514284 1.081458 45 H 8.991619 2.727297 11.337991 2.164771 9.417981 46 H 7.414742 4.039675 8.860130 2.146300 7.086666 47 H 10.741538 5.067275 13.189934 3.407411 10.788625 48 H 9.481972 5.898437 11.151742 3.408552 8.844127 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384401 2.788038 0.000000 29 C 2.789101 1.385309 2.426770 0.000000 30 C 2.411070 2.410297 1.402364 1.401187 0.000000 31 C 3.716446 3.716708 2.451628 2.451590 1.428373 32 H 6.805778 6.137794 8.073116 7.516541 8.388706 33 H 5.719217 4.987892 6.826399 6.224431 7.048909 34 H 7.065687 6.527489 8.289653 7.834696 8.634417 35 H 6.234046 4.667675 7.172087 5.855073 7.014111 36 H 7.690335 6.349039 8.747276 7.589250 8.707664 37 H 6.521706 5.527300 7.615044 6.778930 7.731568 38 H 6.934503 5.295385 7.793361 6.371708 7.552244 39 H 8.799678 7.025431 9.687136 8.101225 9.380722 40 H 11.144461 10.244306 12.382259 11.575361 12.584784 41 H 11.211392 9.492023 12.146070 10.571701 11.859456 42 H 9.174125 8.553544 10.297473 9.746899 10.563025 43 H 2.916569 4.321321 4.252459 5.321085 5.296626 44 H 9.616549 8.197015 10.335585 9.023529 10.066992 45 H 1.084911 3.404011 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147041 3.396799 47 H 2.146352 3.872742 1.084712 3.409322 2.158964 48 H 3.873941 2.147964 3.409500 1.084849 2.157798 31 32 33 34 35 31 C 0.000000 32 H 9.788611 0.000000 33 H 8.367429 3.256699 0.000000 34 H 9.997039 2.600990 1.779443 0.000000 35 H 8.255001 3.058773 4.260355 4.740990 0.000000 36 H 9.985861 2.497490 4.714729 4.522956 1.776257 37 H 9.039159 2.474506 4.855651 4.871232 1.774290 38 H 8.721053 4.031739 2.594631 3.460817 3.484198 39 H 10.529815 4.314586 4.524908 4.583840 3.535028 40 H 13.942500 4.492540 6.144226 4.648251 6.438470 41 H 13.004146 5.801153 6.596398 6.118807 5.549829 42 H 11.837919 4.892120 3.585256 2.543789 6.827015 43 H 6.630686 5.143470 4.655520 5.377456 5.921658 44 H 11.050256 6.955103 4.764697 5.186523 7.109847 45 H 4.579663 6.838747 5.895203 7.064167 6.708765 46 H 4.595676 5.569985 4.529853 6.041001 3.793704 47 H 2.674450 8.951049 7.700241 9.117800 8.196979 48 H 2.674568 8.045496 6.733890 8.373127 6.063081 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.982275 4.816116 0.000000 39 H 3.159263 4.701253 2.408967 0.000000 40 H 4.934341 6.135772 6.047792 4.950142 0.000000 41 H 4.512601 6.280339 4.763769 2.499242 4.299100 42 H 6.393956 7.165539 4.506875 5.345121 4.649772 43 H 6.815478 5.597779 6.651894 8.332611 9.349370 44 H 7.243784 8.325517 3.662889 4.643142 7.105545 45 H 8.009638 6.750152 7.444003 9.299853 11.178040 46 H 5.507040 4.896419 4.411967 6.015718 9.492948 47 H 9.737938 8.537476 8.813828 10.741173 13.282001 48 H 7.827788 7.179818 6.476842 8.082246 11.921102 41 42 43 44 45 41 H 0.000000 42 H 6.218172 0.000000 43 H 10.473692 7.599148 0.000000 44 H 5.769844 4.166139 9.284342 0.000000 45 H 11.646964 9.189762 2.251056 10.063027 0.000000 46 H 8.477604 8.024779 4.793486 7.477453 4.296686 47 H 13.194830 11.095035 4.700261 11.246533 2.452406 48 H 10.519056 10.173520 6.343567 9.022100 4.958737 46 47 48 46 H 0.000000 47 H 4.956803 0.000000 48 H 2.480059 4.305036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0624467 0.0596503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8028519238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 0.000005 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1445 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001109 -0.000003335 -0.000001963 2 9 0.000000440 -0.000002209 -0.000000545 3 9 -0.000000545 0.000001434 0.000000135 4 8 -0.000001024 0.000001993 -0.000000005 5 7 0.000000011 -0.000000637 0.000002638 6 7 0.000000536 -0.000000002 -0.000001888 7 7 0.000000252 0.000000584 0.000002969 8 7 -0.000000193 -0.000001164 0.000005659 9 7 -0.000000677 0.000002430 -0.000000624 10 6 0.000000429 0.000000095 0.000000057 11 6 0.000000093 -0.000000312 -0.000001711 12 6 -0.000000097 -0.000002182 0.000001202 13 6 0.000000796 0.000000777 0.000000634 14 6 -0.000000142 0.000000953 -0.000002474 15 6 0.000000430 -0.000001321 -0.000001821 16 6 0.000000452 -0.000000922 0.000000646 17 6 -0.000000784 0.000002266 -0.000000069 18 6 0.000000642 -0.000001189 -0.000001114 19 6 -0.000000571 -0.000000600 -0.000000477 20 6 -0.000000150 0.000002533 0.000000356 21 6 -0.000000519 -0.000001342 0.000004361 22 6 0.000000465 -0.000002737 -0.000002491 23 6 0.000000434 0.000001069 0.000000672 24 6 -0.000000270 -0.000000421 -0.000001374 25 6 -0.000000168 -0.000000046 0.000005988 26 6 -0.000000374 -0.000001462 -0.000001572 27 6 -0.000000435 0.000000855 -0.000000499 28 6 0.000000417 -0.000000770 -0.000000897 29 6 -0.000001297 0.000002135 -0.000001749 30 6 -0.000000841 0.000000845 -0.000000358 31 6 0.000001856 0.000002498 -0.000001651 32 1 0.000000051 -0.000001145 -0.000002125 33 1 0.000000441 -0.000001637 0.000001361 34 1 0.000000249 -0.000002929 0.000001419 35 1 -0.000000258 0.000002185 -0.000002551 36 1 -0.000000434 0.000001472 -0.000003035 37 1 0.000000060 0.000000684 -0.000004113 38 1 -0.000000793 0.000001031 0.000002729 39 1 -0.000000613 0.000003163 0.000000592 40 1 0.000000481 -0.000001512 -0.000000276 41 1 -0.000000481 0.000003659 0.000001068 42 1 0.000000528 -0.000003088 0.000003720 43 1 0.000000814 -0.000003903 -0.000002287 44 1 -0.000000496 0.000000888 0.000006708 45 1 0.000000348 -0.000002746 -0.000002243 46 1 -0.000000134 0.000002053 -0.000000784 47 1 0.000000426 -0.000001322 -0.000001724 48 1 -0.000000466 0.000003329 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002129 RMS 0.000000334 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 90 91 93 94 96 97 98 DE= 6.23D-11 DEPred=-6.33D-12 R=-9.84D+00 Trust test=-9.84D+00 RLast= 3.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00156 0.00261 0.00335 0.00408 Eigenvalues --- 0.00612 0.00913 0.00991 0.01480 0.01513 Eigenvalues --- 0.01750 0.01822 0.01943 0.02074 0.02075 Eigenvalues --- 0.02136 0.02142 0.02145 0.02170 0.02193 Eigenvalues --- 0.02202 0.02207 0.02221 0.02229 0.02239 Eigenvalues --- 0.02261 0.02270 0.02277 0.02298 0.02460 Eigenvalues --- 0.02521 0.02718 0.02930 0.04069 0.04524 Eigenvalues --- 0.04920 0.04975 0.05242 0.05523 0.05679 Eigenvalues --- 0.05706 0.05910 0.06794 0.06873 0.07417 Eigenvalues --- 0.07708 0.08319 0.08629 0.09226 0.11480 Eigenvalues --- 0.11823 0.13189 0.14711 0.15288 0.15696 Eigenvalues --- 0.15878 0.15966 0.15984 0.16004 0.16010 Eigenvalues --- 0.16033 0.16095 0.16143 0.16607 0.17022 Eigenvalues --- 0.17792 0.18165 0.19180 0.21087 0.21832 Eigenvalues --- 0.22296 0.22523 0.22828 0.23325 0.23810 Eigenvalues --- 0.24107 0.24339 0.24511 0.24839 0.24978 Eigenvalues --- 0.25162 0.25320 0.25848 0.26433 0.27280 Eigenvalues --- 0.27588 0.28738 0.29379 0.30597 0.31477 Eigenvalues --- 0.32056 0.32679 0.33451 0.33999 0.34425 Eigenvalues --- 0.34464 0.34554 0.34750 0.34951 0.35141 Eigenvalues --- 0.35394 0.35411 0.35430 0.35491 0.35538 Eigenvalues --- 0.35604 0.35796 0.35820 0.35959 0.36125 Eigenvalues --- 0.36667 0.40645 0.41253 0.42214 0.42859 Eigenvalues --- 0.43032 0.43831 0.44776 0.45448 0.45479 Eigenvalues --- 0.46696 0.46989 0.47115 0.47625 0.47832 Eigenvalues --- 0.47978 0.48694 0.48881 0.49954 0.51041 Eigenvalues --- 0.53070 0.54202 0.56279 0.57412 0.60711 Eigenvalues --- 0.61699 0.66006 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.61705100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17123 0.82877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23269 -0.00000 -0.00000 -0.00000 -0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R4 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R5 2.65379 -0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60107 0.00000 0.00000 0.00000 0.00000 2.60108 R12 2.49970 -0.00000 -0.00000 0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 -0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 -0.00000 2.94784 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92113 R18 2.89774 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 0.00000 0.00000 0.00000 2.84336 R21 2.06806 0.00000 0.00000 -0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R29 2.61652 0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62890 -0.00000 -0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 -0.00000 2.62018 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65097 -0.00000 -0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 -0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.65008 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R51 2.69923 0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 0.00000 -0.00000 0.00000 -0.00000 1.56367 A2 1.86944 -0.00000 -0.00001 -0.00000 -0.00001 1.86944 A3 2.09764 0.00000 0.00000 -0.00000 0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 0.00000 1.91091 A5 2.27391 -0.00000 -0.00000 0.00000 -0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 -0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 0.00001 0.00000 0.00001 1.87372 A10 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92484 0.00000 -0.00000 -0.00000 -0.00000 1.92484 A15 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 0.00000 0.00000 1.96953 A17 1.85536 -0.00000 -0.00001 -0.00000 -0.00001 1.85536 A18 1.92021 -0.00000 0.00000 0.00000 0.00000 1.92021 A19 1.90068 -0.00000 -0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 -0.00000 -0.00000 -0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 -0.00000 -0.00000 0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 0.00000 0.00000 -0.00000 0.00000 1.90590 A27 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A29 2.02986 0.00000 0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 0.00000 -0.00000 0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 -0.00000 0.00000 -0.00000 1.89124 A36 1.98255 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-3.14045 D115 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13895 -0.00000 0.00001 -0.00000 0.00001 3.13895 D120 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00186 D121 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D124 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000511 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-7.508127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750527 -1.702372 2.567331 2 9 0 -3.564856 -1.123664 1.733701 3 9 0 -6.998863 -1.094740 -1.439054 4 8 0 -0.862914 0.286115 -1.253082 5 7 0 -2.130318 2.033807 0.730916 6 7 0 1.549482 -1.022088 0.232260 7 7 0 -1.827221 2.736087 -0.380911 8 7 0 -3.508317 3.733246 0.739112 9 7 0 8.649962 0.932180 -1.676149 10 6 0 -1.553555 -0.210356 -0.135648 11 6 0 -0.885177 -1.562763 0.261408 12 6 0 -1.430488 0.801086 1.026819 13 6 0 -3.029083 -0.453247 -0.475032 14 6 0 -0.803296 -2.512731 -0.934623 15 6 0 0.478636 -1.383546 0.871202 16 6 0 -3.962357 -0.893976 0.463684 17 6 0 -3.506432 -0.242252 -1.770079 18 6 0 2.650075 -0.968143 1.057090 19 6 0 -5.297375 -1.116855 0.171820 20 6 0 -4.837844 -0.452410 -2.114282 21 6 0 -3.134210 2.638718 1.382286 22 6 0 2.402179 -1.305766 2.364565 23 6 0 -5.712295 -0.886666 -1.131002 24 6 0 3.945756 -0.567257 0.491176 25 6 0 -2.683461 3.743206 -0.332746 26 6 0 5.118706 -0.564442 1.260672 27 6 0 4.019792 -0.175183 -0.853188 28 6 0 6.328887 -0.179777 0.709252 29 6 0 5.225088 0.211120 -1.416317 30 6 0 6.388946 0.211487 -0.636085 31 6 0 7.635373 0.608727 -1.209564 32 1 0 -1.527616 -2.010126 1.026116 33 1 0 -0.372800 1.031095 1.179111 34 1 0 -1.846721 0.399881 1.950826 35 1 0 -0.147291 -2.099208 -1.702044 36 1 0 -1.794230 -2.673885 -1.366743 37 1 0 -0.404506 -3.479787 -0.617632 38 1 0 -1.062256 1.240196 -1.313481 39 1 0 -2.799447 0.089382 -2.522149 40 1 0 -5.985153 -1.457698 0.936425 41 1 0 -5.196025 -0.285573 -3.123830 42 1 0 -3.547712 2.257700 2.305785 43 1 0 3.084943 -1.341257 3.201461 44 1 0 -2.703788 4.507535 -1.097557 45 1 0 5.093560 -0.869224 2.301588 46 1 0 3.113754 -0.177482 -1.448528 47 1 0 7.230065 -0.181998 1.312970 48 1 0 5.271475 0.513717 -2.457077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433099 0.000000 3 F 8.744906 4.675427 0.000000 4 O 4.599220 4.267181 6.292155 0.000000 5 N 5.062679 3.610138 6.180559 2.932062 0.000000 6 N 2.560014 5.331143 8.710498 3.120463 4.809165 7 N 5.919192 4.731663 6.522330 2.773614 1.349528 8 N 7.143254 4.958022 6.343325 4.780136 2.187931 9 N 9.346072 12.847387 15.781329 9.544171 11.100540 10 C 3.852402 2.893774 5.668543 1.404324 2.473834 11 C 2.830601 3.088872 6.363001 2.390088 3.834857 12 C 3.660233 2.959707 6.378204 2.405262 1.448075 13 C 5.010163 2.369601 4.135215 2.417500 2.906463 14 C 3.915959 4.083586 6.375751 2.817536 5.020559 15 C 1.747120 4.142616 7.831582 3.016638 4.301699 16 C 5.223994 1.350447 3.589023 3.734494 3.464057 17 C 6.250342 3.613416 3.610179 2.744931 3.650905 18 C 2.535390 6.253587 9.967385 4.387613 5.654224 19 C 6.531342 2.332626 2.343174 4.864475 4.502167 20 C 7.396607 4.108291 2.353407 4.133661 4.648346 21 C 5.944794 3.803217 6.069119 4.199844 1.340895 22 C 1.710662 6.003054 10.143552 5.126625 5.862174 23 C 7.490735 3.588062 1.339197 4.990672 4.982615 24 C 3.975977 7.633003 11.126038 5.185941 6.613749 25 C 7.060952 5.360362 6.576651 4.014086 2.087915 26 C 4.699280 8.714398 12.425990 6.543866 7.718801 27 C 4.971957 8.069603 11.072470 4.920725 6.724052 28 C 6.073620 9.991324 13.530754 7.469258 8.744060 29 C 6.289086 9.432251 12.293526 6.090652 7.876217 30 C 6.761398 10.318754 13.475327 7.278443 8.818583 31 C 8.185793 11.709359 14.734834 8.504519 10.058083 32 H 2.767669 2.331702 6.070382 3.302922 4.099241 33 H 3.265097 3.890987 7.434963 2.590515 2.072482 34 H 3.397829 2.306582 6.345845 3.353482 2.058718 35 H 4.380766 4.943256 6.929803 2.530504 5.189750 36 H 4.785035 3.892436 5.439406 3.105136 5.164832 37 H 3.825872 4.589978 7.060363 3.846551 5.932683 38 H 5.196690 4.597407 6.380517 0.976553 2.439289 39 H 6.458754 4.491057 4.495591 2.323660 3.848501 40 H 6.934631 2.570033 2.608112 5.837136 5.205055 41 H 8.352132 5.192178 2.596815 4.754195 5.444001 42 H 5.850251 3.429460 6.096976 4.874507 2.130574 43 H 2.445818 6.813332 11.103076 6.170646 6.685327 44 H 7.995414 6.361436 7.067516 4.607971 3.129140 45 H 4.430202 8.680748 12.659777 7.032074 7.942229 46 H 4.902781 7.458262 10.154137 4.008368 6.094265 47 H 6.772693 10.844079 14.521333 8.502944 9.636666 48 H 7.112995 9.915865 12.417114 6.255569 8.201251 6 7 8 9 10 6 N 0.000000 7 N 5.089398 0.000000 8 N 6.960706 2.252745 0.000000 9 N 7.607760 10.709953 12.708391 0.000000 10 C 3.228483 2.969271 4.487571 10.382211 0.000000 11 C 2.494141 4.447486 5.929315 10.044787 1.559931 12 C 3.582667 2.425558 3.605234 10.437370 1.545798 13 C 4.667665 3.409573 4.385264 11.822106 1.533415 14 C 3.019801 5.376348 7.009334 10.088675 2.549938 15 C 1.298310 4.884274 6.488050 8.866914 2.553413 16 C 5.518182 4.295288 4.657596 12.922242 2.574658 17 C 5.493612 3.690534 4.701131 12.213355 2.546785 18 C 1.376430 5.986263 7.754351 6.861521 4.434791 19 C 6.847779 5.214657 5.200580 14.217656 3.864255 20 C 6.828523 4.715394 5.237291 13.565765 3.841892 21 C 6.054835 2.196944 1.323488 12.293617 3.594415 22 C 2.313933 6.462355 7.935219 7.769850 4.806123 23 C 7.389873 5.364771 5.449627 14.487229 4.329346 24 C 2.452761 6.708195 8.609239 5.392140 5.546414 25 C 6.398833 1.322783 1.352540 11.753854 4.116575 26 C 3.742517 7.863472 9.652340 4.830586 6.825991 27 C 2.828052 6.548748 8.630392 4.831355 5.619457 28 C 4.876446 8.729996 10.586937 3.509128 7.927653 29 C 4.212920 7.561917 9.660414 3.509587 6.911422 30 C 5.069137 8.599077 10.594799 2.591009 7.969424 31 C 6.463473 9.734116 11.736344 1.162633 9.287658 32 H 3.327906 4.959438 6.082094 10.933549 2.142321 33 H 2.967701 2.730569 4.162534 9.464276 2.159624 34 H 4.063208 3.300793 3.916692 11.118393 2.193561 35 H 2.789401 5.286553 7.160535 9.304926 2.828239 36 H 4.057789 5.499159 6.958739 11.053533 2.764506 37 H 3.252794 6.381007 7.968830 10.127650 3.498829 38 H 3.785290 1.921600 4.051129 9.723867 1.932037 39 H 5.266433 3.540505 4.941262 11.511515 2.708778 40 H 7.579995 6.050753 5.754959 15.057346 4.726972 41 H 7.570182 5.291774 5.824224 13.974622 4.711950 42 H 6.406083 3.226031 2.152499 12.899460 4.003568 43 H 3.357925 7.320347 8.676683 7.741384 5.825024 44 H 7.101792 2.102375 2.149452 11.917449 4.950435 45 H 4.106820 8.251744 9.880098 5.631647 7.110440 46 H 2.446499 5.834546 7.995711 5.650908 4.848558 47 H 5.843176 9.665344 11.444269 3.491753 8.902318 48 H 4.841949 7.722751 9.882598 3.492726 7.245299 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523827 2.526740 0.000000 14 C 1.529587 3.901540 3.067055 0.000000 15 C 1.504644 2.905441 3.870645 2.485843 0.000000 16 C 3.155508 3.098502 1.395145 3.815141 4.486443 17 C 3.569547 3.636033 1.396256 3.627673 4.915250 18 C 3.672150 4.447705 5.904689 4.275330 2.218617 19 C 4.435578 4.400266 2.450294 4.834194 5.824308 20 C 4.743455 4.800817 2.441057 4.681250 6.168070 21 C 4.895606 2.530991 3.608452 6.110537 5.430697 22 C 3.911013 4.573590 6.187787 4.755678 2.436432 23 C 5.069219 5.083165 2.796028 5.175029 6.525590 24 C 4.937786 5.573443 7.042367 5.326469 3.582132 25 C 5.633839 3.474828 4.213065 6.560033 6.142632 26 C 6.167803 6.694124 8.331357 6.609483 4.727883 27 C 5.217894 5.847485 7.064486 5.360312 4.119885 28 C 7.359072 7.827570 9.436574 7.681994 5.975009 29 C 6.580027 7.114328 8.334191 6.632707 5.504953 30 C 7.540976 8.016011 9.442833 7.696677 6.304587 31 C 8.915093 9.339606 10.742344 9.001679 7.714766 32 H 1.094368 2.812889 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148723 2.578806 34 H 2.762367 1.089956 2.830299 4.230587 3.123057 35 H 2.165038 4.183897 3.538287 1.090999 2.743274 36 H 2.170679 4.235195 2.692813 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718601 38 H 3.219970 2.409443 2.727482 3.780880 3.745825 39 H 3.760612 3.869851 2.130228 3.643604 4.942689 40 H 5.145527 5.084806 3.426292 5.609417 6.464543 41 H 5.628006 5.708588 3.426351 5.389705 7.026208 42 H 5.085716 2.870560 3.918055 6.386633 5.614996 43 H 4.945183 5.450488 7.189331 5.796374 3.496389 44 H 6.480945 4.457806 5.010262 7.274789 6.979160 45 H 6.355204 6.854062 8.594183 6.924383 4.858812 46 H 4.564464 5.266410 6.225608 4.589202 3.712087 47 H 8.298761 8.720866 10.417324 8.661344 6.871730 48 H 7.043173 7.558864 8.588527 6.955580 6.135826 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639419 6.813397 0.000000 19 C 1.384606 2.782693 7.997986 0.000000 20 C 2.758145 1.391151 8.148160 2.424648 0.000000 21 C 3.742938 4.286717 6.824452 4.499871 4.968242 22 C 6.655091 7.289584 1.372928 8.007931 8.556063 23 C 2.367564 2.385271 8.644282 1.386539 1.385670 24 C 7.914907 7.794486 1.469611 9.264962 9.162600 25 C 4.875790 4.315910 7.250866 5.541419 5.041669 26 C 9.121924 9.147802 2.509694 10.487398 10.513599 27 C 8.121916 7.582166 2.480740 9.420562 8.951253 28 C 10.318919 10.143200 3.778383 11.676341 11.521396 29 C 9.442711 8.750436 3.760199 10.724175 10.108908 30 C 10.468096 9.970473 4.270542 11.789288 11.343132 31 C 11.813772 11.188304 5.698898 13.120283 12.550923 32 H 2.736802 3.854841 4.305785 3.967221 4.821430 33 H 4.135536 4.487626 3.626239 5.466239 5.743156 34 H 2.891639 4.124574 4.784499 4.168017 5.118430 35 H 4.549472 3.838847 4.088689 5.567742 4.988304 36 H 3.349525 3.001193 5.341944 4.130804 3.841530 37 H 4.529235 4.629440 4.294591 5.490615 5.573102 38 H 4.015419 2.894845 4.927248 5.069323 4.214411 39 H 3.351799 1.084167 6.605043 3.866798 2.148246 40 H 2.152434 3.866075 8.649935 1.083436 3.410826 41 H 3.842179 2.165465 8.916685 3.400383 1.084119 42 H 3.674007 4.781645 7.097737 4.359214 5.342858 43 H 7.573634 8.328881 2.219606 8.915848 9.582157 44 H 5.761753 4.863846 7.955464 6.322324 5.494450 45 H 9.240570 9.535797 2.743935 10.609843 10.876876 46 H 7.364868 6.628307 2.668008 8.617137 7.984155 47 H 11.247156 11.170550 4.654010 12.613997 12.548052 48 H 9.786527 8.837144 4.627853 11.012287 10.161164 21 22 23 24 25 21 C 0.000000 22 C 6.868437 0.000000 23 C 5.038994 8.845299 0.000000 24 C 7.822932 2.537244 9.798542 0.000000 25 C 2.089115 7.657110 5.589880 7.950186 0.000000 26 C 8.853567 3.024510 11.096599 1.402835 9.053653 27 C 8.005943 3.774761 9.762013 1.402326 7.781917 28 C 9.896823 4.407601 12.201487 2.424255 9.884229 29 C 9.143482 4.956291 10.996039 2.425097 8.728969 30 C 10.032735 5.215388 12.161041 2.801132 9.740310 31 C 11.261548 6.620120 13.431403 4.229507 10.819986 32 H 4.931506 4.210802 4.840130 5.685581 6.023563 33 H 3.201737 3.816638 6.125735 4.655953 3.870454 34 H 2.644476 4.597126 5.108378 6.051340 4.134326 35 H 6.393960 4.864838 5.724126 4.889797 6.514671 36 H 6.129964 5.779642 4.312883 6.390398 6.560407 37 H 6.991928 4.636523 5.929625 5.351361 7.579342 38 H 3.676413 5.657937 5.116610 5.621731 3.139300 39 H 4.675018 7.272092 3.372335 7.416809 4.261147 40 H 5.010718 8.509407 2.162125 9.980685 6.289783 41 H 5.753923 9.428466 2.144576 9.834621 5.507648 42 H 1.081207 6.935629 5.136532 8.211288 3.148889 43 H 7.604437 1.080658 9.816735 2.947154 8.462675 44 H 3.134863 8.476536 6.176539 8.514342 1.081457 45 H 8.991494 2.727281 11.337966 2.164770 9.417870 46 H 7.414954 4.039683 8.860187 2.146300 7.086923 47 H 10.741482 5.067266 13.189929 3.407412 10.788587 48 H 9.482188 5.898441 11.151805 3.408553 8.844399 26 27 28 29 30 26 C 0.000000 27 C 2.414029 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716449 3.716711 2.451631 2.451594 1.428375 32 H 6.805778 6.137796 8.073117 7.516543 8.388709 33 H 5.719181 4.988006 6.826389 6.224544 7.048964 34 H 7.065650 6.527570 8.289637 7.834779 8.634455 35 H 6.234093 4.667656 7.172130 5.855058 7.014127 36 H 7.690367 6.349024 8.747306 7.589238 8.707675 37 H 6.521744 5.527233 7.615069 6.778866 7.731548 38 H 6.934499 5.295506 7.793380 6.371834 7.552319 39 H 8.799680 7.025486 9.687151 8.101286 9.380763 40 H 11.144449 10.244339 12.382257 11.575399 12.584804 41 H 11.211392 9.492064 12.146082 10.571750 11.859490 42 H 9.174070 8.553663 10.297448 9.747028 10.563085 43 H 2.916555 4.321325 4.252448 5.321087 5.296622 44 H 9.616528 8.197201 10.335603 9.023739 10.067115 45 H 1.084911 3.404010 2.130001 3.873921 3.387608 46 H 3.392541 1.084131 3.872092 2.147039 3.396799 47 H 2.146353 3.872743 1.084712 3.409323 2.158964 48 H 3.873941 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367496 3.256690 0.000000 34 H 9.997089 2.600971 1.779444 0.000000 35 H 8.255016 3.058773 4.260364 4.740988 0.000000 36 H 9.985873 2.497486 4.714733 4.522948 1.776257 37 H 9.039136 2.474508 4.855651 4.871220 1.774290 38 H 8.721141 4.031732 2.594626 3.460811 3.484216 39 H 10.529865 4.314588 4.524905 4.583842 3.535029 40 H 13.942529 4.492533 6.144225 4.648250 6.438454 41 H 13.004190 5.801151 6.596394 6.118808 5.549816 42 H 11.837997 4.892104 3.585251 2.543788 6.827020 43 H 6.630685 5.143463 4.655528 5.377450 5.921671 44 H 11.050407 6.955090 4.764700 5.186524 7.109862 45 H 4.579666 6.838746 5.895104 7.064075 6.708833 46 H 4.595678 5.569988 4.530033 6.041132 3.793642 47 H 2.674453 8.951051 7.700198 9.117756 8.197035 48 H 2.674571 8.045499 6.734046 8.373248 6.063042 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982292 4.816127 0.000000 39 H 3.159283 4.701265 2.408959 0.000000 40 H 4.934322 6.135761 6.047778 4.950143 0.000000 41 H 4.512604 6.280341 4.763757 2.499239 4.299101 42 H 6.393958 7.165534 4.506871 5.345134 4.649780 43 H 6.815476 5.597771 6.651907 8.332616 9.349363 44 H 7.243794 8.325524 3.662889 4.643134 7.105523 45 H 8.009688 6.750230 7.443954 9.299834 11.178007 46 H 5.506998 4.896301 4.412155 6.015798 9.493001 47 H 9.737980 8.537523 8.813823 10.741177 13.281987 48 H 7.827760 7.179721 6.477016 8.082331 11.921158 41 42 43 44 45 41 H 0.000000 42 H 6.218190 0.000000 43 H 10.473691 7.599135 0.000000 44 H 5.769828 4.166138 9.284360 0.000000 45 H 11.646946 9.189628 2.251028 10.062920 0.000000 46 H 8.477662 8.024968 4.793495 7.477725 4.296686 47 H 13.194833 11.094967 4.700246 11.246502 2.452407 48 H 10.519125 10.173711 6.343572 9.022400 4.958737 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480058 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758353 0.0624461 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8008891014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2306 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2318 1823. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003253 -0.000002178 2 9 0.000000481 -0.000002391 -0.000000507 3 9 -0.000000260 0.000001447 0.000000286 4 8 -0.000000238 0.000001644 0.000000682 5 7 0.000000136 -0.000001024 0.000003089 6 7 0.000000166 -0.000000261 -0.000001479 7 7 -0.000000230 0.000000422 0.000003934 8 7 -0.000000014 -0.000001180 0.000005577 9 7 -0.000000393 0.000002531 -0.000000646 10 6 -0.000000072 0.000000032 0.000000159 11 6 0.000000095 -0.000000348 -0.000001717 12 6 0.000000172 -0.000001498 0.000001464 13 6 0.000000021 0.000000442 0.000000354 14 6 -0.000000102 0.000001137 -0.000002818 15 6 0.000000247 -0.000001101 -0.000001760 16 6 0.000000149 -0.000000806 -0.000000137 17 6 -0.000000409 0.000002029 0.000000529 18 6 0.000000408 -0.000001201 -0.000001646 19 6 0.000000030 -0.000000506 -0.000000189 20 6 -0.000000491 0.000002396 0.000000607 21 6 0.000000106 -0.000001884 0.000004212 22 6 0.000000551 -0.000002866 -0.000002185 23 6 -0.000000167 0.000001111 0.000000327 24 6 0.000000065 -0.000000468 -0.000001506 25 6 -0.000000218 0.000000251 0.000005414 26 6 0.000000240 -0.000001362 -0.000001786 27 6 -0.000000174 0.000001229 -0.000000912 28 6 0.000000175 -0.000000628 -0.000001477 29 6 -0.000000423 0.000002023 -0.000000832 30 6 -0.000000185 0.000001076 -0.000000996 31 6 -0.000000205 0.000001914 -0.000000881 32 1 0.000000283 -0.000001403 -0.000002071 33 1 0.000000220 -0.000001532 0.000001476 34 1 0.000000397 -0.000002573 0.000001065 35 1 -0.000000269 0.000002122 -0.000002514 36 1 -0.000000191 0.000001595 -0.000002881 37 1 0.000000048 0.000000718 -0.000004191 38 1 -0.000000406 0.000001520 0.000001917 39 1 -0.000000584 0.000003029 0.000000816 40 1 0.000000301 -0.000001498 -0.000000392 41 1 -0.000000664 0.000003664 0.000000925 42 1 0.000000405 -0.000003129 0.000003787 43 1 0.000000743 -0.000003917 -0.000002278 44 1 -0.000000475 0.000001202 0.000006439 45 1 0.000000601 -0.000002685 -0.000002121 46 1 -0.000000316 0.000001959 -0.000000803 47 1 0.000000305 -0.000001326 -0.000001731 48 1 -0.000000564 0.000003348 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006439 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000030 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 98 99 DE= -5.87D-11 DEPred=-7.51D-11 R= 7.81D-01 Trust test= 7.81D-01 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00240 0.00276 0.00333 0.00340 Eigenvalues --- 0.00556 0.00959 0.01161 0.01482 0.01517 Eigenvalues --- 0.01773 0.01832 0.01923 0.02063 0.02075 Eigenvalues --- 0.02135 0.02140 0.02151 0.02168 0.02190 Eigenvalues --- 0.02205 0.02207 0.02210 0.02227 0.02238 Eigenvalues --- 0.02258 0.02269 0.02278 0.02299 0.02448 Eigenvalues --- 0.02518 0.02749 0.02927 0.03903 0.04738 Eigenvalues --- 0.04858 0.04943 0.05466 0.05605 0.05675 Eigenvalues --- 0.05695 0.05919 0.06788 0.06871 0.07484 Eigenvalues --- 0.07596 0.08151 0.08740 0.09372 0.12111 Eigenvalues --- 0.12691 0.14210 0.14713 0.15328 0.15800 Eigenvalues --- 0.15936 0.15970 0.15994 0.16004 0.16008 Eigenvalues --- 0.16031 0.16109 0.16148 0.16547 0.17160 Eigenvalues --- 0.17911 0.18477 0.19569 0.21045 0.21980 Eigenvalues --- 0.22446 0.22539 0.22718 0.23305 0.23911 Eigenvalues --- 0.24117 0.24239 0.24301 0.24834 0.24997 Eigenvalues --- 0.25084 0.25252 0.25802 0.26462 0.27098 Eigenvalues --- 0.27831 0.28793 0.29399 0.30404 0.31379 Eigenvalues --- 0.31950 0.32899 0.33697 0.34327 0.34455 Eigenvalues --- 0.34502 0.34558 0.34750 0.34976 0.35159 Eigenvalues --- 0.35246 0.35400 0.35416 0.35453 0.35516 Eigenvalues --- 0.35565 0.35623 0.35781 0.35850 0.36072 Eigenvalues --- 0.36316 0.39219 0.41325 0.42539 0.42965 Eigenvalues --- 0.43184 0.44259 0.44387 0.45241 0.45611 Eigenvalues --- 0.46514 0.47034 0.47102 0.47431 0.47757 Eigenvalues --- 0.47858 0.48487 0.48805 0.49395 0.50245 Eigenvalues --- 0.53065 0.54253 0.56369 0.57372 0.61257 Eigenvalues --- 0.62035 0.66004 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.91136942D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33033156D-04 Quartic linear search produced a step of -0.09814. Iteration 1 RMS(Cart)= 0.00016727 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 -0.00000 3.30158 R2 3.23268 -0.00000 0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55197 R4 2.53072 -0.00000 -0.00000 0.00000 0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 -0.00000 0.00000 -0.00000 -0.00000 1.84542 R7 2.55024 0.00000 -0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 -0.00000 0.00000 0.00000 2.73647 R9 2.53392 0.00000 -0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 -0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 -0.00000 -0.00000 2.92113 R18 2.89773 -0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 0.00000 -0.00000 0.00000 0.00000 2.84337 R21 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 -0.00000 0.00000 0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 0.00000 0.00000 2.63644 R25 2.63854 0.00000 -0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R28 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R29 2.61653 0.00000 -0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 A5 2.27390 -0.00000 0.00000 -0.00000 -0.00000 2.27390 A6 1.95574 0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 -0.00000 -0.00000 1.79140 A9 1.87372 0.00000 -0.00000 0.00000 0.00000 1.87373 A10 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 -0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 -0.00000 0.00000 0.00000 1.96954 A17 1.85536 -0.00000 0.00000 -0.00000 -0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 0.00000 0.00000 1.92021 A19 1.90068 0.00000 0.00000 -0.00000 -0.00000 1.90068 A20 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 -0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A27 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A28 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 0.00000 0.00000 2.02987 A30 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 0.00000 -0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A35 1.89124 -0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 -0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 0.00000 -0.00000 0.00000 2.10920 A38 2.19114 0.00000 -0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 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D118 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D119 3.13895 -0.00000 -0.00000 -0.00001 -0.00001 3.13894 D120 -0.00186 -0.00000 -0.00000 -0.00001 -0.00001 -0.00187 D121 0.00098 -0.00000 0.00000 0.00001 0.00001 0.00098 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001120 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-1.023413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750534 -1.702310 2.567374 2 9 0 -3.564858 -1.123598 1.733726 3 9 0 -6.998852 -1.094786 -1.439046 4 8 0 -0.862908 0.286085 -1.253091 5 7 0 -2.130322 2.033824 0.730859 6 7 0 1.549484 -1.022083 0.232284 7 7 0 -1.827231 2.736076 -0.380988 8 7 0 -3.508345 3.733245 0.739000 9 7 0 8.649955 0.932215 -1.676141 10 6 0 -1.553550 -0.210358 -0.135646 11 6 0 -0.885176 -1.562754 0.261451 12 6 0 -1.430486 0.801115 1.026794 13 6 0 -3.029077 -0.453258 -0.475027 14 6 0 -0.803301 -2.512763 -0.934549 15 6 0 0.478639 -1.383523 0.871238 16 6 0 -3.962355 -0.893955 0.463700 17 6 0 -3.506420 -0.242305 -1.770084 18 6 0 2.650080 -0.968130 1.057108 19 6 0 -5.297371 -1.116845 0.171837 20 6 0 -4.837831 -0.452476 -2.114285 21 6 0 -3.134226 2.638741 1.382207 22 6 0 2.402188 -1.305716 2.364593 23 6 0 -5.712284 -0.886700 -1.130995 24 6 0 3.945760 -0.567255 0.491185 25 6 0 -2.683485 3.743184 -0.332855 26 6 0 5.118770 -0.564756 1.260590 27 6 0 4.019733 -0.174874 -0.853092 28 6 0 6.328948 -0.180080 0.709171 29 6 0 5.225026 0.211441 -1.416221 30 6 0 6.388944 0.211504 -0.636076 31 6 0 7.635368 0.608753 -1.209556 32 1 0 -1.527616 -2.010089 1.026175 33 1 0 -0.372797 1.031132 1.179075 34 1 0 -1.846714 0.399934 1.950814 35 1 0 -0.147302 -2.099264 -1.701988 36 1 0 -1.794238 -2.673935 -1.366656 37 1 0 -0.404506 -3.479807 -0.617527 38 1 0 -1.062258 1.240163 -1.313515 39 1 0 -2.799433 0.089305 -2.522163 40 1 0 -5.985151 -1.457663 0.936451 41 1 0 -5.196006 -0.285673 -3.123840 42 1 0 -3.547725 2.257746 2.305717 43 1 0 3.084953 -1.341162 3.201491 44 1 0 -2.703820 4.507491 -1.097689 45 1 0 5.093671 -0.869817 2.301425 46 1 0 3.113650 -0.176939 -1.448364 47 1 0 7.230174 -0.182548 1.312817 48 1 0 5.271366 0.514282 -2.456912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433113 0.000000 3 F 8.744911 4.675428 0.000000 4 O 4.599224 4.267180 6.292153 0.000000 5 N 5.062689 3.610118 6.180556 2.932063 0.000000 6 N 2.560014 5.331147 8.710492 3.120461 4.809171 7 N 5.919204 4.731643 6.522320 2.773615 1.349528 8 N 7.143267 4.957983 6.343296 4.780133 2.187931 9 N 9.346068 12.847382 15.781321 9.544161 11.100521 10 C 3.852407 2.893772 5.668543 1.404325 2.473834 11 C 2.830601 3.088876 6.362996 2.390092 3.834855 12 C 3.660242 2.959699 6.378206 2.405261 1.448075 13 C 5.010169 2.369601 4.135215 2.417499 2.906458 14 C 3.915954 4.083585 6.375737 2.817547 5.020560 15 C 1.747120 4.142622 7.831580 3.016639 4.301703 16 C 5.224003 1.350447 3.589024 3.734493 3.464045 17 C 6.250346 3.613417 3.610178 2.744929 3.650908 18 C 2.535389 6.253594 9.967383 4.387615 5.654239 19 C 6.531350 2.332626 2.343174 4.864473 4.502158 20 C 7.396610 4.108291 2.353407 4.133659 4.648348 21 C 5.944805 3.803183 6.069104 4.199842 1.340895 22 C 1.710663 6.003066 10.143555 5.126628 5.862190 23 C 7.490739 3.588062 1.339198 4.990670 4.982611 24 C 3.975974 7.633008 11.126032 5.185940 6.613761 25 C 7.060965 5.360330 6.576626 4.014084 2.087915 26 C 4.699276 8.714445 12.426010 6.543928 7.718975 27 C 4.971952 8.069556 11.072434 4.920637 6.723871 28 C 6.073615 9.991364 13.530772 7.469309 8.744204 29 C 6.289081 9.432209 12.293492 6.090576 7.876051 30 C 6.761393 10.318751 13.475319 7.278435 8.818574 31 C 8.185789 11.709356 14.734826 8.504511 10.058069 32 H 2.767669 2.331705 6.070380 3.302924 4.099232 33 H 3.265111 3.890983 7.434964 2.590509 2.072482 34 H 3.397834 2.306576 6.345854 3.353483 2.058719 35 H 4.380768 4.943252 6.929779 2.530512 5.189753 36 H 4.785030 3.892430 5.439390 3.105156 5.164835 37 H 3.825860 4.589983 7.060355 3.846559 5.932682 38 H 5.196697 4.597396 6.380509 0.976553 2.439288 39 H 6.458756 4.491058 4.495590 2.323660 3.848509 40 H 6.934639 2.570032 2.608114 5.837134 5.205042 41 H 8.352133 5.192178 2.596815 4.754193 5.444005 42 H 5.850260 3.429424 6.096966 4.874506 2.130575 43 H 2.445821 6.813344 11.103080 6.170643 6.685331 44 H 7.995428 6.361404 7.067484 4.607969 3.129139 45 H 4.430193 8.680830 12.659812 7.032178 7.942537 46 H 4.902777 7.458173 10.154074 4.008183 6.093910 47 H 6.772689 10.844144 14.521367 8.503027 9.636901 48 H 7.112991 9.915794 12.417061 6.255443 8.200969 6 7 8 9 10 6 N 0.000000 7 N 5.089407 0.000000 8 N 6.960714 2.252746 0.000000 9 N 7.607763 10.709937 12.708380 0.000000 10 C 3.228481 2.969271 4.487564 10.382202 0.000000 11 C 2.494142 4.447486 5.929306 10.044792 1.559931 12 C 3.582669 2.425558 3.605234 10.437353 1.545797 13 C 4.667663 3.409564 4.385244 11.822098 1.533414 14 C 3.019805 5.376353 7.009325 10.088701 2.549939 15 C 1.298310 4.884281 6.488053 8.866915 2.553414 16 C 5.518182 4.295273 4.657563 12.922235 2.574657 17 C 5.493606 3.690531 4.701117 12.213344 2.546785 18 C 1.376429 5.986283 7.754374 6.861520 4.434793 19 C 6.847778 5.214642 5.200544 14.217650 3.864254 20 C 6.828516 4.715389 5.237273 13.565755 3.841892 21 C 6.054841 2.196945 1.323488 12.293601 3.594409 22 C 2.313934 6.462374 7.935243 7.769843 4.806128 23 C 7.389867 5.364761 5.449598 14.487220 4.329345 24 C 2.452761 6.708211 8.609262 5.392140 5.546413 25 C 6.398842 1.322783 1.352540 11.753843 4.116569 26 C 3.742507 7.863663 9.652563 4.830588 6.826048 27 C 2.828062 6.548549 8.630186 4.831357 5.619384 28 C 4.876440 8.730159 10.587131 3.509129 7.927699 29 C 4.212927 7.561733 9.660220 3.509589 6.911359 30 C 5.069137 8.599073 10.594801 2.591010 7.969417 31 C 6.463475 9.734105 11.736339 1.162633 9.287650 32 H 3.327907 4.959431 6.082075 10.933555 2.142318 33 H 2.967705 2.730569 4.162540 9.464254 2.159622 34 H 4.063206 3.300794 3.916692 11.118372 2.193562 35 H 2.789410 5.286559 7.160530 9.304959 2.828237 36 H 4.057795 5.499168 6.958729 11.053563 2.764512 37 H 3.252792 6.381010 7.968820 10.127678 3.498829 38 H 3.785293 1.921600 4.051126 9.723857 1.932034 39 H 5.266426 3.540509 4.941259 11.511504 2.708780 40 H 7.579994 6.050735 5.754918 15.057340 4.726970 41 H 7.570172 5.291772 5.824211 13.974610 4.711949 42 H 6.406087 3.226032 2.152499 12.899443 4.003564 43 H 3.357926 7.320353 8.676695 7.741369 5.825024 44 H 7.101804 2.102375 2.149451 11.917442 4.950429 45 H 4.106798 8.252072 9.880487 5.631653 7.110538 46 H 2.446521 5.834145 7.995306 5.650909 4.848413 47 H 5.843167 9.665605 11.444583 3.491754 8.902394 48 H 4.841962 7.722429 9.882252 3.492726 7.245196 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523825 2.526739 0.000000 14 C 1.529587 3.901540 3.067051 0.000000 15 C 1.504644 2.905442 3.870645 2.485844 0.000000 16 C 3.155507 3.098499 1.395145 3.815135 4.486445 17 C 3.569544 3.636036 1.396256 3.627665 4.915248 18 C 3.672150 4.447715 5.904690 4.275328 2.218616 19 C 4.435576 4.400264 2.450294 4.834185 5.824309 20 C 4.743450 4.800820 2.441057 4.681238 6.168067 21 C 4.895598 2.530991 3.608438 6.110528 5.430698 22 C 3.911014 4.573601 6.187792 4.755676 2.436433 23 C 5.069214 5.083166 2.796027 5.175016 6.525588 24 C 4.937786 5.573448 7.042365 5.326471 3.582130 25 C 5.633835 3.474827 4.213048 6.560031 6.142637 26 C 6.167791 6.694252 8.331399 6.609409 4.727874 27 C 5.217907 5.847343 7.064429 5.360412 4.119890 28 C 7.359064 7.827672 9.436609 7.681940 5.975003 29 C 6.580039 7.114202 8.334140 6.632799 5.504958 30 C 7.540978 8.016000 9.442826 7.696694 6.304586 31 C 8.915098 9.339592 10.742336 9.001702 7.714768 32 H 1.094368 2.812881 2.632815 2.149825 2.107522 33 H 2.798716 1.093070 3.463422 4.148727 2.578811 34 H 2.762362 1.089956 2.830304 4.230583 3.123054 35 H 2.165038 4.183899 3.538276 1.090999 2.743279 36 H 2.170680 4.235197 2.692812 1.093000 3.440829 37 H 2.163039 4.699225 4.008576 1.093030 2.718598 38 H 3.219971 2.409440 2.727474 3.780889 3.745829 39 H 3.760610 3.869856 2.130229 3.643600 4.942686 40 H 5.145524 5.084803 3.426292 5.609407 6.464544 41 H 5.628001 5.708592 3.426350 5.389693 7.026202 42 H 5.085706 2.870561 3.918044 6.386622 5.614995 43 H 4.945185 5.450490 7.189334 5.796377 3.496390 44 H 6.480941 4.457806 5.010242 7.274789 6.979166 45 H 6.355176 6.854292 8.594257 6.924239 4.858791 46 H 4.564489 5.266134 6.225499 4.589399 3.712100 47 H 8.298749 8.721033 10.417384 8.661251 6.871721 48 H 7.043194 7.558657 8.588443 6.955729 6.135836 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.639423 6.813394 0.000000 19 C 1.384606 2.782694 7.997988 0.000000 20 C 2.758146 1.391150 8.148156 2.424648 0.000000 21 C 3.742912 4.286711 6.824471 4.499846 4.968234 22 C 6.655099 7.289585 1.372928 8.007938 8.556064 23 C 2.367564 2.385271 8.644280 1.386539 1.385670 24 C 7.914907 7.794480 1.469610 9.264961 9.162593 25 C 4.875763 4.315898 7.250890 5.541390 5.041653 26 C 9.121964 9.147834 2.509690 10.487430 10.513624 27 C 8.121868 7.582111 2.480740 9.420522 8.951207 28 C 10.318953 10.143227 3.778380 11.676368 11.521417 29 C 9.442667 8.750386 3.760198 10.724137 10.108865 30 C 10.468091 9.970464 4.270540 11.789283 11.343123 31 C 11.813767 11.188295 5.698897 13.120278 12.550913 32 H 2.736802 3.854840 4.305785 3.967219 4.821428 33 H 4.135534 4.487625 3.626254 5.466239 5.743156 34 H 2.891641 4.124582 4.784503 4.168023 5.118438 35 H 4.549461 3.838829 4.088695 5.567726 4.988282 36 H 3.349517 3.001191 5.341944 4.130791 3.841522 37 H 4.529235 4.629436 4.294580 5.490612 5.573095 38 H 4.015409 2.894840 4.927257 5.069314 4.214405 39 H 3.351800 1.084167 6.605040 3.866798 2.148245 40 H 2.152433 3.866075 8.649938 1.083436 3.410827 41 H 3.842180 2.165464 8.916678 3.400383 1.084119 42 H 3.673984 4.781643 7.097753 4.359194 5.342854 43 H 7.573641 8.328880 2.219604 8.915855 9.582157 44 H 5.761723 4.863830 7.955491 6.322290 5.494428 45 H 9.240640 9.535855 2.743925 10.609898 10.876921 46 H 7.364777 6.628206 2.668009 8.617062 7.984073 47 H 11.247212 11.170600 4.654007 12.614045 12.548092 48 H 9.786455 8.837063 4.627853 11.012225 10.161096 21 22 23 24 25 21 C 0.000000 22 C 6.868457 0.000000 23 C 5.038978 8.845302 0.000000 24 C 7.822948 2.537241 9.798537 0.000000 25 C 2.089115 7.657133 5.589855 7.950209 0.000000 26 C 8.853763 3.024510 11.096624 1.402834 9.053872 27 C 8.005756 3.774752 9.761972 1.402326 7.781707 28 C 9.896989 4.407598 12.201508 2.424255 9.884421 29 C 9.143308 4.956282 10.996000 2.425096 8.728771 30 C 10.032731 5.215380 12.161033 2.801130 9.740312 31 C 11.261538 6.620114 13.431395 4.229507 10.819981 32 H 4.931487 4.210803 4.840127 5.685580 6.023549 33 H 3.201742 3.816655 6.125735 4.655961 3.870457 34 H 2.644477 4.597132 5.108386 6.051340 4.134326 35 H 6.393955 4.864843 5.724104 4.889807 6.514672 36 H 6.129954 5.779639 4.312869 6.390402 6.560406 37 H 6.991919 4.636511 5.929618 5.351355 7.579339 38 H 3.676410 5.657946 5.116601 5.621738 3.139298 39 H 4.675020 7.272092 3.372334 7.416803 4.261144 40 H 5.010688 8.509415 2.162126 9.980685 6.289750 41 H 5.753920 9.428464 2.144577 9.834611 5.507636 42 H 1.081207 6.935647 5.136520 8.211301 3.148888 43 H 7.604446 1.080658 9.816738 2.947147 8.462686 44 H 3.134862 8.476561 6.176509 8.514369 1.081457 45 H 8.991842 2.727284 11.338010 2.164767 9.418247 46 H 7.414589 4.039673 8.860113 2.146300 7.086501 47 H 10.741753 5.067266 13.189968 3.407412 10.788894 48 H 9.481885 5.898431 11.151744 3.408553 8.844043 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788040 0.000000 29 C 2.789102 1.385310 2.426773 0.000000 30 C 2.411071 2.410299 1.402365 1.401189 0.000000 31 C 3.716451 3.716713 2.451633 2.451595 1.428377 32 H 6.805761 6.137813 8.073105 7.516559 8.388711 33 H 5.719337 4.987833 6.826510 6.224394 7.048951 34 H 7.065763 6.527442 8.289725 7.834664 8.634441 35 H 6.234027 4.667771 7.172083 5.855163 7.014152 36 H 7.690301 6.349119 8.747258 7.589329 8.707696 37 H 6.521612 5.527383 7.614967 6.779000 7.731563 38 H 6.934612 5.295370 7.793476 6.371715 7.552315 39 H 8.799713 7.025426 9.687179 8.101232 9.380753 40 H 11.144479 10.244302 12.382283 11.575364 12.584800 41 H 11.211410 9.492019 12.146098 10.571707 11.859478 42 H 9.174254 8.553487 10.297603 9.746863 10.563079 43 H 2.916559 4.321306 4.252443 5.321067 5.296607 44 H 9.616760 8.196984 10.335810 9.023531 10.067122 45 H 1.084911 3.404008 2.130004 3.873922 3.387610 46 H 3.392542 1.084131 3.872094 2.147040 3.396800 47 H 2.146354 3.872744 1.084713 3.409325 2.158965 48 H 3.873942 2.147966 3.409502 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788621 0.000000 33 H 8.367477 3.256687 0.000000 34 H 9.997071 2.600959 1.779444 0.000000 35 H 8.255047 3.058772 4.260370 4.740986 0.000000 36 H 9.985900 2.497482 4.714739 4.522945 1.776257 37 H 9.039159 2.474511 4.855652 4.871214 1.774290 38 H 8.721134 4.031729 2.594620 3.460809 3.484225 39 H 10.529855 4.314588 4.524905 4.583851 3.535013 40 H 13.942524 4.492532 6.144224 4.648253 6.438439 41 H 13.004178 5.801148 6.596393 6.118818 5.549792 42 H 11.837985 4.892083 3.585257 2.543789 6.827013 43 H 6.630670 5.143467 4.655532 5.377448 5.921680 44 H 11.050407 6.955077 4.764703 5.186523 7.109864 45 H 4.579671 6.838708 5.895384 7.064286 6.708700 46 H 4.595680 5.570021 4.529701 6.040895 3.793873 47 H 2.674454 8.951031 7.700395 9.117906 8.196951 48 H 2.674571 8.045527 6.733804 8.373063 6.063209 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982308 4.816134 0.000000 39 H 3.159289 4.701263 2.408959 0.000000 40 H 4.934306 6.135758 6.047768 4.950144 0.000000 41 H 4.512596 6.280332 4.763752 2.499237 4.299102 42 H 6.393944 7.165521 4.506868 5.345138 4.649752 43 H 6.815479 5.597769 6.651907 8.332613 9.349372 44 H 7.243795 8.325522 3.662887 4.643128 7.105485 45 H 8.009554 6.749984 7.444143 9.299893 11.178060 46 H 5.507180 4.896595 4.411866 6.015686 9.492934 47 H 9.737894 8.537357 8.813974 10.741228 13.282032 48 H 7.827908 7.179944 6.476809 8.082244 11.921102 41 42 43 44 45 41 H 0.000000 42 H 6.218191 0.000000 43 H 10.473688 7.599142 0.000000 44 H 5.769809 4.166137 9.284373 0.000000 45 H 11.646982 9.189961 2.251052 10.063314 0.000000 46 H 8.477584 8.024633 4.793474 7.477287 4.296683 47 H 13.194867 11.095224 4.700248 11.246832 2.452413 48 H 10.519059 10.173430 6.343548 9.022018 4.958738 46 47 48 46 H 0.000000 47 H 4.956805 0.000000 48 H 2.480059 4.305039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758362 0.0624463 0.0596499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8020070516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000001 0.000009 -0.000002 Rot= 1.000000 0.000005 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1632 1433. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2402 708. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003238 -0.000002091 2 9 0.000000431 -0.000002511 -0.000000395 3 9 0.000000054 0.000001481 0.000000421 4 8 -0.000000149 0.000001282 0.000001078 5 7 0.000000280 -0.000001614 0.000003150 6 7 -0.000000050 -0.000000329 -0.000001393 7 7 -0.000000654 0.000000236 0.000004603 8 7 0.000000049 -0.000000959 0.000005525 9 7 -0.000000139 0.000002617 -0.000000786 10 6 -0.000000136 0.000000301 0.000000091 11 6 0.000000153 -0.000000556 -0.000001531 12 6 0.000000361 -0.000000908 0.000001710 13 6 -0.000000387 0.000000253 0.000000184 14 6 -0.000000020 0.000001205 -0.000003055 15 6 0.000000106 -0.000000978 -0.000001915 16 6 -0.000000122 -0.000000714 -0.000000682 17 6 -0.000000279 0.000001908 0.000000827 18 6 0.000000275 -0.000001208 -0.000001873 19 6 0.000000557 -0.000000467 0.000000157 20 6 -0.000000479 0.000002377 0.000000777 21 6 0.000000494 -0.000002015 0.000004086 22 6 0.000000532 -0.000002948 -0.000002067 23 6 -0.000000783 0.000001090 0.000000008 24 6 0.000000201 -0.000000465 -0.000001551 25 6 -0.000000278 0.000000471 0.000005154 26 6 0.000000514 -0.000001303 -0.000001828 27 6 -0.000000004 0.000001383 -0.000001228 28 6 0.000000195 -0.000000523 -0.000001784 29 6 0.000000030 0.000001961 -0.000000376 30 6 0.000000153 0.000001224 -0.000001429 31 6 -0.000001451 0.000001517 -0.000000230 32 1 0.000000445 -0.000001464 -0.000002096 33 1 0.000000126 -0.000001516 0.000001588 34 1 0.000000502 -0.000002463 0.000000802 35 1 -0.000000261 0.000002099 -0.000002513 36 1 -0.000000049 0.000001685 -0.000002780 37 1 0.000000024 0.000000751 -0.000004205 38 1 -0.000000188 0.000001743 0.000001553 39 1 -0.000000506 0.000002990 0.000000959 40 1 0.000000155 -0.000001497 -0.000000483 41 1 -0.000000796 0.000003660 0.000000848 42 1 0.000000332 -0.000003232 0.000003769 43 1 0.000000725 -0.000003932 -0.000002280 44 1 -0.000000448 0.000001357 0.000006301 45 1 0.000000717 -0.000002653 -0.000002102 46 1 -0.000000420 0.000001887 -0.000000761 47 1 0.000000231 -0.000001324 -0.000001787 48 1 -0.000000596 0.000003337 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001015 RMS 0.000000159 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 39 66 98 100 DE= -2.33D-10 DEPred=-1.02D-11 R= 2.28D+01 Trust test= 2.28D+01 RLast= 5.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00007 0.00241 0.00278 0.00338 0.00474 Eigenvalues --- 0.00558 0.00972 0.01206 0.01484 0.01520 Eigenvalues --- 0.01792 0.01843 0.01913 0.02068 0.02075 Eigenvalues --- 0.02135 0.02142 0.02154 0.02171 0.02190 Eigenvalues --- 0.02204 0.02206 0.02213 0.02228 0.02238 Eigenvalues --- 0.02258 0.02269 0.02278 0.02299 0.02464 Eigenvalues --- 0.02518 0.02741 0.02937 0.03973 0.04751 Eigenvalues --- 0.04873 0.04956 0.05457 0.05581 0.05687 Eigenvalues --- 0.05711 0.05942 0.06863 0.06963 0.07452 Eigenvalues --- 0.07527 0.08278 0.08722 0.09308 0.12180 Eigenvalues --- 0.12637 0.14001 0.14976 0.15562 0.15770 Eigenvalues --- 0.15938 0.15972 0.16004 0.16006 0.16012 Eigenvalues --- 0.16038 0.16112 0.16156 0.16751 0.17387 Eigenvalues --- 0.17945 0.18552 0.20113 0.21320 0.21956 Eigenvalues --- 0.22461 0.22568 0.22882 0.23339 0.24034 Eigenvalues --- 0.24167 0.24217 0.24407 0.24856 0.25002 Eigenvalues --- 0.25097 0.25269 0.25855 0.26474 0.27322 Eigenvalues --- 0.28019 0.29062 0.29317 0.30399 0.31628 Eigenvalues --- 0.32126 0.32864 0.33633 0.34411 0.34459 Eigenvalues --- 0.34532 0.34595 0.34755 0.35013 0.35233 Eigenvalues --- 0.35395 0.35412 0.35440 0.35459 0.35523 Eigenvalues --- 0.35612 0.35709 0.35788 0.35901 0.36100 Eigenvalues --- 0.36349 0.39866 0.41383 0.42546 0.42826 Eigenvalues --- 0.43285 0.44065 0.44684 0.44849 0.45687 Eigenvalues --- 0.46634 0.47019 0.47218 0.47392 0.47731 Eigenvalues --- 0.47901 0.48549 0.48882 0.49668 0.50508 Eigenvalues --- 0.53117 0.54201 0.56472 0.57344 0.60950 Eigenvalues --- 0.61992 0.66009 1.26965 Eigenvalue 1 is 7.40D-05 Eigenvector: D91 D92 D89 D90 D104 1 -0.50886 -0.50677 -0.47765 -0.47556 -0.06631 D86 D102 D4 D111 D88 1 -0.06442 -0.06424 0.05280 0.05107 -0.03439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.95418799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47985 0.52015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55197 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 -0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 -0.00000 -0.00000 2.55024 R8 2.73647 -0.00000 -0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R10 2.45345 -0.00000 -0.00000 -0.00000 -0.00000 2.45345 R11 2.60107 -0.00000 0.00000 -0.00000 0.00000 2.60108 R12 2.49970 0.00000 0.00000 -0.00000 -0.00000 2.49970 R13 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 0.00000 0.00000 0.00000 2.55593 R15 2.19706 0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84337 -0.00000 -0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 -0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 -0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 -0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 -0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59446 0.00000 0.00000 -0.00000 0.00000 2.59446 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65097 0.00000 0.00000 0.00000 0.00000 2.65097 R41 2.65001 -0.00000 0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 -0.00000 -0.00000 2.61614 R44 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 -0.00000 -0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R47 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 -0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 -0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 0.00000 0.00000 0.00000 1.86943 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91091 -0.00000 -0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 -0.00000 0.00000 2.27390 A6 1.95574 0.00000 0.00000 0.00000 0.00000 1.95574 A7 1.79346 0.00000 0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87373 -0.00000 -0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 0.00000 0.00000 -0.00000 0.00000 1.90489 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A16 1.96954 -0.00000 -0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 -0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A22 1.89334 -0.00000 -0.00000 0.00000 -0.00000 1.89334 A23 1.87761 -0.00000 -0.00000 -0.00000 -0.00000 1.87761 A24 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 -0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 -0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 -0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A31 1.93069 -0.00000 -0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 0.00000 0.00000 0.00000 0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 -0.00000 0.00000 -0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 0.00000 0.00000 1.89124 A36 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0.00000 0.00000 1.92691 A55 2.14393 -0.00000 -0.00000 -0.00000 -0.00000 2.14393 A56 2.21232 0.00000 0.00000 0.00000 0.00000 2.21232 A57 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A58 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.25429 0.00000 0.00000 0.00000 0.00000 2.25429 A60 2.06898 0.00000 -0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12933 -0.00000 -0.00000 -0.00000 -0.00000 2.12933 A63 2.12526 0.00000 0.00000 0.00000 0.00000 2.12527 A64 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A65 2.07277 -0.00000 -0.00000 -0.00000 -0.00000 2.07277 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 -0.00000 0.00000 -0.00000 0.00000 2.10945 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07200 -0.00000 -0.00000 -0.00000 -0.00000 2.07200 A72 2.11017 -0.00000 0.00000 0.00000 0.00000 2.11017 A73 2.07342 -0.00000 -0.00000 -0.00000 -0.00000 2.07342 A74 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A75 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A76 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A77 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A79 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A80 2.09280 -0.00000 0.00000 0.00000 0.00000 2.09280 A81 2.09272 0.00000 -0.00000 -0.00000 -0.00000 2.09272 A82 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A83 2.09592 -0.00000 0.00000 0.00000 0.00000 2.09593 A84 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A85 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D1 0.00674 -0.00000 0.00000 0.00000 0.00000 0.00674 D2 3.12357 -0.00000 0.00000 -0.00000 0.00000 3.12358 D3 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D4 3.13637 -0.00000 0.00002 -0.00000 0.00002 3.13639 D5 -2.80974 -0.00000 0.00000 -0.00000 0.00000 -2.80974 D6 -0.72974 -0.00000 0.00000 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0.00508 D25 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D26 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92268 0.00000 0.00000 0.00000 0.00001 -0.92268 D31 1.24537 -0.00000 0.00000 -0.00000 0.00000 1.24537 D32 -2.98938 -0.00000 0.00000 0.00000 0.00000 -2.98938 D33 -2.99324 0.00000 0.00000 0.00000 0.00001 -2.99324 D34 -0.82520 -0.00000 0.00000 -0.00000 0.00000 -0.82519 D35 1.22324 0.00000 0.00000 0.00000 0.00000 1.22325 D36 1.17385 0.00000 0.00000 0.00000 0.00001 1.17386 D37 -2.94128 -0.00000 0.00000 -0.00000 0.00000 -2.94128 D38 -0.89284 -0.00000 0.00000 0.00000 0.00000 -0.89284 D39 1.16710 0.00000 -0.00000 -0.00000 -0.00000 1.16710 D40 -0.91740 0.00000 -0.00000 -0.00000 -0.00000 -0.91740 D41 -3.01837 0.00000 -0.00000 -0.00000 -0.00000 -3.01838 D42 -3.06478 -0.00000 -0.00000 -0.00000 -0.00001 -3.06478 D43 1.13391 -0.00000 -0.00000 -0.00000 -0.00001 1.13390 D44 -0.96707 -0.00000 -0.00000 -0.00000 -0.00001 -0.96708 D45 -0.95852 -0.00000 -0.00000 -0.00000 -0.00001 -0.95852 D46 -3.04302 -0.00000 -0.00000 -0.00000 -0.00001 -3.04303 D47 1.13919 -0.00000 -0.00000 -0.00000 -0.00001 1.13918 D48 -3.09457 -0.00000 -0.00000 -0.00000 -0.00001 -3.09458 D49 0.05134 -0.00000 -0.00000 -0.00000 -0.00001 0.05133 D50 1.12799 0.00000 -0.00000 -0.00000 -0.00000 1.12799 D51 -2.00929 0.00000 -0.00000 0.00000 -0.00000 -2.00929 D52 -0.98490 -0.00000 -0.00000 -0.00000 -0.00000 -0.98490 D53 2.16101 0.00000 -0.00000 -0.00000 -0.00000 2.16100 D54 1.12658 -0.00000 0.00000 0.00000 0.00000 1.12658 D55 -0.97591 -0.00000 0.00000 0.00000 0.00000 -0.97591 D56 -3.06482 -0.00000 0.00000 0.00000 0.00000 -3.06481 D57 -1.06911 0.00000 0.00001 0.00000 0.00001 -1.06910 D58 3.11158 0.00000 0.00001 0.00000 0.00001 3.11159 D59 1.02268 0.00000 0.00001 0.00000 0.00001 1.02269 D60 -3.11738 0.00000 0.00001 0.00000 0.00001 -3.11738 D61 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0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D84 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D85 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D86 -3.13936 0.00000 -0.00002 -0.00000 -0.00002 -3.13938 D87 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D88 0.00029 -0.00000 -0.00001 -0.00000 -0.00001 0.00028 D89 -3.07815 -0.00000 -0.00015 -0.00000 -0.00015 -3.07830 D90 0.06389 -0.00000 -0.00015 0.00000 -0.00015 0.06374 D91 0.06546 -0.00000 -0.00016 0.00000 -0.00016 0.06531 D92 -3.07568 0.00000 -0.00016 0.00000 -0.00015 -3.07584 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00153 D95 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D96 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D97 3.14076 0.00000 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3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00040 -0.00000 0.00000 -0.00000 0.00000 -0.00039 D118 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D119 3.13894 0.00000 0.00001 -0.00000 0.00001 3.13895 D120 -0.00187 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D121 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000578 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-2.868410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750530 -1.702346 2.567354 2 9 0 -3.564859 -1.123634 1.733712 3 9 0 -6.998857 -1.094761 -1.439054 4 8 0 -0.862908 0.286097 -1.253083 5 7 0 -2.130317 2.033815 0.730888 6 7 0 1.549481 -1.022089 0.232275 7 7 0 -1.827220 2.736080 -0.380949 8 7 0 -3.508320 3.733251 0.739057 9 7 0 8.649950 0.932208 -1.676150 10 6 0 -1.553553 -0.210359 -0.135645 11 6 0 -0.885177 -1.562761 0.261431 12 6 0 -1.430487 0.801099 1.026809 13 6 0 -3.029080 -0.453253 -0.475029 14 6 0 -0.803298 -2.512747 -0.934586 15 6 0 0.478636 -1.383537 0.871222 16 6 0 -3.962357 -0.893967 0.463691 17 6 0 -3.506425 -0.242278 -1.770082 18 6 0 2.650076 -0.968140 1.057101 19 6 0 -5.297374 -1.116851 0.171826 20 6 0 -4.837836 -0.452442 -2.114285 21 6 0 -3.134212 2.638733 1.382247 22 6 0 2.402183 -1.305746 2.364580 23 6 0 -5.712289 -0.886682 -1.131001 24 6 0 3.945756 -0.567258 0.491182 25 6 0 -2.683463 3.743197 -0.332800 26 6 0 5.118736 -0.564593 1.260632 27 6 0 4.019759 -0.175035 -0.853141 28 6 0 6.328914 -0.179921 0.709211 29 6 0 5.225051 0.211277 -1.416271 30 6 0 6.388940 0.211499 -0.636083 31 6 0 7.635363 0.608747 -1.209563 32 1 0 -1.527618 -2.010111 1.026146 33 1 0 -0.372799 1.031110 1.179098 34 1 0 -1.846721 0.399907 1.950821 35 1 0 -0.147294 -2.099236 -1.702013 36 1 0 -1.794232 -2.673909 -1.366702 37 1 0 -0.404507 -3.479798 -0.617580 38 1 0 -1.062254 1.240177 -1.313497 39 1 0 -2.799437 0.089343 -2.522155 40 1 0 -5.985154 -1.457682 0.936434 41 1 0 -5.196013 -0.285622 -3.123837 42 1 0 -3.547715 2.257728 2.305751 43 1 0 3.084947 -1.341216 3.201477 44 1 0 -2.703790 4.507516 -1.097622 45 1 0 5.093616 -0.869510 2.301509 46 1 0 3.113698 -0.177222 -1.448446 47 1 0 7.230116 -0.182259 1.312892 48 1 0 5.271414 0.513992 -2.456998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433108 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599221 4.267181 6.292156 0.000000 5 N 5.062685 3.610132 6.180560 2.932062 0.000000 6 N 2.560014 5.331145 8.710494 3.120459 4.809166 7 N 5.919198 4.731657 6.522328 2.773613 1.349528 8 N 7.143262 4.958011 6.343321 4.780136 2.187931 9 N 9.346071 12.847381 15.781317 9.544156 11.100519 10 C 3.852405 2.893773 5.668543 1.404324 2.473834 11 C 2.830601 3.088874 6.362999 2.390089 3.834856 12 C 3.660239 2.959705 6.378206 2.405261 1.448075 13 C 5.010168 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083586 6.375745 2.817539 5.020559 15 C 1.747120 4.142619 7.831581 3.016636 4.301700 16 C 5.224000 1.350447 3.589023 3.734494 3.464054 17 C 6.250345 3.613416 3.610179 2.744931 3.650908 18 C 2.535390 6.253591 9.967384 4.387611 5.654230 19 C 6.531348 2.332626 2.343174 4.864475 4.502166 20 C 7.396610 4.108291 2.353407 4.133662 4.648349 21 C 5.944801 3.803209 6.069119 4.199843 1.340895 22 C 1.710663 6.003062 10.143554 5.126624 5.862181 23 C 7.490739 3.588062 1.339197 4.990672 4.982616 24 C 3.975976 7.633006 11.126033 5.185935 6.613751 25 C 7.060959 5.360353 6.576646 4.014085 2.087915 26 C 4.699280 8.714423 12.425999 6.543891 7.718881 27 C 4.971954 8.069578 11.072447 4.920675 6.723957 28 C 6.073619 9.991344 13.530760 7.469276 8.744123 29 C 6.289083 9.432228 12.293502 6.090606 7.876128 30 C 6.761396 10.318751 13.475317 7.278431 8.818570 31 C 8.185792 11.709355 14.734823 8.504505 10.058065 32 H 2.767670 2.331704 6.070382 3.302922 4.099239 33 H 3.265104 3.890986 7.434964 2.590513 2.072482 34 H 3.397836 2.306581 6.345849 3.353482 2.058718 35 H 4.380766 4.943254 6.929793 2.530505 5.189750 36 H 4.785034 3.892433 5.439399 3.105142 5.164833 37 H 3.825867 4.589980 7.060359 3.846552 5.932682 38 H 5.196694 4.597404 6.380514 0.976553 2.439289 39 H 6.458756 4.491057 4.495591 2.323661 3.848504 40 H 6.934638 2.570033 2.608112 5.837136 5.205052 41 H 8.352133 5.192178 2.596815 4.754196 5.444004 42 H 5.850259 3.429451 6.096977 4.874507 2.130574 43 H 2.445819 6.813340 11.103080 6.170642 6.685329 44 H 7.995421 6.361427 7.067509 4.607970 3.129140 45 H 4.430201 8.680793 12.659796 7.032122 7.942377 46 H 4.902777 7.458214 10.154100 4.008270 6.094086 47 H 6.772693 10.844112 14.521348 8.502978 9.636774 48 H 7.112992 9.915825 12.417079 6.255498 8.201103 6 7 8 9 10 6 N 0.000000 7 N 5.089399 0.000000 8 N 6.960707 2.252745 0.000000 9 N 7.607760 10.709929 12.708367 0.000000 10 C 3.228481 2.969271 4.487569 10.382200 0.000000 11 C 2.494141 4.447485 5.929313 10.044786 1.559931 12 C 3.582668 2.425558 3.605234 10.437355 1.545798 13 C 4.667663 3.409570 4.385259 11.822095 1.533415 14 C 3.019801 5.376348 7.009331 10.088683 2.549938 15 C 1.298310 4.884276 6.488052 8.866913 2.553413 16 C 5.518182 4.295284 4.657588 12.922233 2.574658 17 C 5.493607 3.690534 4.701129 12.213340 2.546785 18 C 1.376430 5.986269 7.754359 6.861520 4.434791 19 C 6.847778 5.214653 5.200572 14.217647 3.864255 20 C 6.828518 4.715394 5.237289 13.565750 3.841892 21 C 6.054836 2.196944 1.323488 12.293595 3.594413 22 C 2.313934 6.462363 7.935229 7.769847 4.806125 23 C 7.389869 5.364769 5.449622 14.487217 4.329346 24 C 2.452761 6.708196 8.609243 5.392139 5.546411 25 C 6.398834 1.322783 1.352540 11.753828 4.116573 26 C 3.742513 7.863558 9.652441 4.830586 6.826017 27 C 2.828056 6.548643 8.630282 4.831355 5.619417 28 C 4.876443 8.730065 10.587020 3.509128 7.927673 29 C 4.212922 7.561816 9.660307 3.509588 6.911386 30 C 5.069136 8.599063 10.594786 2.591009 7.969416 31 C 6.463472 9.734096 11.736325 1.162633 9.287648 32 H 3.327906 4.959436 6.082089 10.933550 2.142321 33 H 2.967702 2.730570 4.162536 9.464259 2.159623 34 H 4.063208 3.300793 3.916691 11.118379 2.193562 35 H 2.789402 5.286553 7.160533 9.304935 2.828238 36 H 4.057790 5.499161 6.958737 11.053541 2.764508 37 H 3.252793 6.381007 7.968827 10.127663 3.498829 38 H 3.785289 1.921600 4.051128 9.723850 1.932036 39 H 5.266427 3.540507 4.941264 11.511499 2.708779 40 H 7.579994 6.050748 5.754950 15.057338 4.726972 41 H 7.570176 5.291775 5.824225 13.974605 4.711950 42 H 6.406084 3.226031 2.152499 12.899440 4.003567 43 H 3.357925 7.320349 8.676688 7.741379 5.825024 44 H 7.101793 2.102375 2.149452 11.917421 4.950433 45 H 4.106811 8.251898 9.880282 5.631649 7.110489 46 H 2.446507 5.834343 7.995505 5.650908 4.848482 47 H 5.843172 9.665461 11.444410 3.491753 8.902352 48 H 4.841953 7.722581 9.882415 3.492726 7.245242 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905442 3.870645 2.485842 0.000000 16 C 3.155508 3.098502 1.395145 3.815139 4.486444 17 C 3.569546 3.636035 1.396256 3.627668 4.915249 18 C 3.672150 4.447710 5.904689 4.275327 2.218617 19 C 4.435577 4.400266 2.450294 4.834190 5.824308 20 C 4.743453 4.800819 2.441057 4.681244 6.168068 21 C 4.895604 2.530991 3.608450 6.110534 5.430698 22 C 3.911014 4.573596 6.187790 4.755676 2.436432 23 C 5.069217 5.083166 2.796028 5.175023 6.525590 24 C 4.937785 5.573444 7.042364 5.326467 3.582131 25 C 5.633838 3.474828 4.213061 6.560031 6.142633 26 C 6.167797 6.694185 8.331376 6.609446 4.727879 27 C 5.217897 5.847412 7.064454 5.360356 4.119886 28 C 7.359067 7.827616 9.436588 7.681966 5.975006 29 C 6.580030 7.114262 8.334160 6.632746 5.504954 30 C 7.540975 8.016001 9.442824 7.696681 6.304586 31 C 8.915093 9.339593 10.742334 9.001685 7.714766 32 H 1.094368 2.812887 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762367 1.089956 2.830301 4.230586 3.123058 35 H 2.165038 4.183897 3.538282 1.090999 2.743274 36 H 2.170679 4.235196 2.692812 1.093000 3.440827 37 H 2.163039 4.699227 4.008576 1.093030 2.718600 38 H 3.219971 2.409444 2.727479 3.780882 3.745826 39 H 3.760610 3.869854 2.130228 3.643600 4.942687 40 H 5.145526 5.084806 3.426292 5.609413 6.464544 41 H 5.628004 5.708591 3.426351 5.389699 7.026205 42 H 5.085714 2.870560 3.918053 6.386630 5.614997 43 H 4.945184 5.450490 7.189333 5.796374 3.496389 44 H 6.480944 4.457806 5.010256 7.274788 6.979161 45 H 6.355193 6.854175 8.594220 6.924314 4.858805 46 H 4.564472 5.266272 6.225549 4.589291 3.712090 47 H 8.298755 8.720945 10.417351 8.661297 6.871726 48 H 7.043179 7.558757 8.588479 6.955646 6.135828 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639421 6.813395 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148157 2.424648 0.000000 21 C 3.742932 4.286718 6.824460 4.499867 4.968243 22 C 6.655097 7.289584 1.372928 8.007936 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914906 7.794480 1.469611 9.264960 9.162594 25 C 4.875783 4.315908 7.250873 5.541412 5.041667 26 C 9.121944 9.147815 2.509693 10.487414 10.513609 27 C 8.121889 7.582133 2.480740 9.420538 8.951225 28 C 10.318935 10.143208 3.778381 11.676352 11.521402 29 C 9.442685 8.750404 3.760198 10.724151 10.108880 30 C 10.468090 9.970462 4.270541 11.789281 11.343121 31 C 11.813765 11.188291 5.698897 13.120275 12.550910 32 H 2.736803 3.854841 4.305786 3.967221 4.821429 33 H 4.135536 4.487626 3.626245 5.466240 5.743157 34 H 2.891640 4.124577 4.784503 4.168020 5.118433 35 H 4.549467 3.838839 4.088688 5.567736 4.988295 36 H 3.349522 3.001190 5.341942 4.130799 3.841525 37 H 4.529235 4.629437 4.294585 5.490613 5.573098 38 H 4.015416 2.894843 4.927250 5.069320 4.214409 39 H 3.351799 1.084167 6.605039 3.866798 2.148245 40 H 2.152433 3.866075 8.649938 1.083436 3.410826 41 H 3.842179 2.165465 8.916680 3.400383 1.084119 42 H 3.674003 4.781648 7.097744 4.359212 5.342860 43 H 7.573639 8.328880 2.219605 8.915853 9.582157 44 H 5.761745 4.863843 7.955472 6.322315 5.494446 45 H 9.240607 9.535826 2.743932 10.609873 10.876898 46 H 7.364818 6.628251 2.668007 8.617095 7.984108 47 H 11.247183 11.170570 4.654009 12.614020 12.548068 48 H 9.786485 8.837095 4.627852 11.012250 10.161121 21 22 23 24 25 21 C 0.000000 22 C 6.868447 0.000000 23 C 5.038993 8.845302 0.000000 24 C 7.822935 2.537243 9.798538 0.000000 25 C 2.089115 7.657119 5.589875 7.950189 0.000000 26 C 8.853657 3.024512 11.096611 1.402834 9.053750 27 C 8.005845 3.774757 9.761988 1.402326 7.781805 28 C 9.896896 4.407602 12.201495 2.424255 9.884310 29 C 9.143388 4.956287 10.996014 2.425096 8.728858 30 C 10.032723 5.215385 12.161032 2.801131 9.740295 31 C 11.261530 6.620118 13.431392 4.229506 10.819966 32 H 4.931501 4.210804 4.840129 5.685581 6.023559 33 H 3.201738 3.816646 6.125736 4.655955 3.870455 34 H 2.644476 4.597133 5.108381 6.051342 4.134326 35 H 6.393958 4.864837 5.724117 4.889797 6.514670 36 H 6.129962 5.779640 4.312877 6.390397 6.560407 37 H 6.991926 4.636517 5.929621 5.351358 7.579341 38 H 3.676413 5.657941 5.116607 5.621730 3.139299 39 H 4.675021 7.272091 3.372335 7.416802 4.261148 40 H 5.010712 8.509413 2.162125 9.980685 6.289775 41 H 5.753926 9.428465 2.144576 9.834613 5.507647 42 H 1.081207 6.935639 5.136532 8.211292 3.148889 43 H 7.604442 1.080658 9.816738 2.947152 8.462678 44 H 3.134863 8.476545 6.176532 8.514346 1.081457 45 H 8.991661 2.727286 11.337990 2.164769 9.418047 46 H 7.414770 4.039677 8.860145 2.146300 7.086708 47 H 10.741606 5.067268 13.189946 3.407412 10.788723 48 H 9.482029 5.898436 11.151766 3.408553 8.844210 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805772 6.137802 8.073112 7.516549 8.388709 33 H 5.719254 4.987919 6.826444 6.224467 7.048953 34 H 7.065707 6.527507 8.289681 7.834721 8.634447 35 H 6.234057 4.667704 7.172102 5.855101 7.014132 36 H 7.690334 6.349064 8.747280 7.589275 8.707680 37 H 6.521680 5.527303 7.615020 6.778928 7.731554 38 H 6.934549 5.295433 7.793420 6.371766 7.552307 39 H 8.799692 7.025450 9.687158 8.101251 9.380749 40 H 11.144465 10.244318 12.382269 11.575377 12.584799 41 H 11.211398 9.492036 12.146085 10.571720 11.859476 42 H 9.174157 8.553572 10.297518 9.746940 10.563074 43 H 2.916560 4.321317 4.252449 5.321079 5.296618 44 H 9.616630 8.197083 10.335689 9.023621 10.067101 45 H 1.084911 3.404009 2.130002 3.873921 3.387609 46 H 3.392541 1.084131 3.872093 2.147040 3.396799 47 H 2.146354 3.872743 1.084712 3.409324 2.158965 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367481 3.256689 0.000000 34 H 9.997077 2.600968 1.779444 0.000000 35 H 8.255024 3.058773 4.260366 4.740988 0.000000 36 H 9.985880 2.497485 4.714735 4.522948 1.776257 37 H 9.039145 2.474509 4.855651 4.871220 1.774290 38 H 8.721126 4.031732 2.594627 3.460812 3.484218 39 H 10.529850 4.314588 4.524906 4.583845 3.535021 40 H 13.942522 4.492534 6.144225 4.648252 6.438448 41 H 13.004174 5.801150 6.596395 6.118812 5.549806 42 H 11.837981 4.892099 3.585252 2.543788 6.827018 43 H 6.630680 5.143466 4.655529 5.377453 5.921672 44 H 11.050385 6.955086 4.764701 5.186524 7.109861 45 H 4.579667 6.838732 5.895240 7.064182 6.708766 46 H 4.595679 5.570000 4.529869 6.041014 3.793745 47 H 2.674453 8.951043 7.700290 9.117830 8.196989 48 H 2.674570 8.045509 6.733924 8.373155 6.063114 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816129 0.000000 39 H 3.159283 4.701262 2.408958 0.000000 40 H 4.934316 6.135759 6.047775 4.950143 0.000000 41 H 4.512599 6.280336 4.763754 2.499239 4.299101 42 H 6.393955 7.165531 4.506871 5.345137 4.649775 43 H 6.815477 5.597770 6.651906 8.332614 9.349370 44 H 7.243794 8.325523 3.662888 4.643134 7.105513 45 H 8.009624 6.750114 7.444043 9.299861 11.178037 46 H 5.507078 4.896439 4.412007 6.015736 9.492963 47 H 9.737936 8.537444 8.813889 10.741196 13.282010 48 H 7.827823 7.179825 6.476904 8.082278 11.921124 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473690 7.599140 0.000000 44 H 5.769825 4.166138 9.284363 0.000000 45 H 11.646964 9.189790 2.251044 10.063103 0.000000 46 H 8.477617 8.024799 4.793485 7.477501 4.296685 47 H 13.194845 11.095086 4.700251 11.246646 2.452409 48 H 10.519082 10.173565 6.343561 9.022195 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480059 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758352 0.0624462 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014811531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000001 -0.000004 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3637 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3141 588. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003232 -0.000002192 2 9 0.000000456 -0.000002400 -0.000000483 3 9 -0.000000237 0.000001449 0.000000307 4 8 -0.000000288 0.000001507 0.000000681 5 7 0.000000078 -0.000001124 0.000003182 6 7 0.000000105 -0.000000232 -0.000001541 7 7 -0.000000223 0.000000373 0.000003967 8 7 0.000000006 -0.000001134 0.000005582 9 7 -0.000000424 0.000002518 -0.000000645 10 6 -0.000000030 0.000000081 0.000000176 11 6 0.000000129 -0.000000410 -0.000001667 12 6 0.000000193 -0.000001369 0.000001461 13 6 -0.000000102 0.000000423 0.000000212 14 6 -0.000000074 0.000001117 -0.000002893 15 6 0.000000259 -0.000001103 -0.000001742 16 6 0.000000114 -0.000000798 -0.000000191 17 6 -0.000000362 0.000002029 0.000000622 18 6 0.000000265 -0.000001239 -0.000001723 19 6 0.000000136 -0.000000502 -0.000000090 20 6 -0.000000452 0.000002404 0.000000636 21 6 0.000000170 -0.000001898 0.000004154 22 6 0.000000579 -0.000002897 -0.000002056 23 6 -0.000000260 0.000001117 0.000000248 24 6 0.000000145 -0.000000453 -0.000001485 25 6 -0.000000295 0.000000284 0.000005462 26 6 0.000000304 -0.000001359 -0.000001744 27 6 -0.000000181 0.000001251 -0.000001016 28 6 0.000000180 -0.000000599 -0.000001550 29 6 -0.000000299 0.000002021 -0.000000775 30 6 -0.000000155 0.000001093 -0.000001054 31 6 -0.000000319 0.000001876 -0.000000811 32 1 0.000000330 -0.000001401 -0.000002081 33 1 0.000000212 -0.000001532 0.000001503 34 1 0.000000419 -0.000002581 0.000001025 35 1 -0.000000278 0.000002116 -0.000002502 36 1 -0.000000166 0.000001618 -0.000002858 37 1 0.000000031 0.000000741 -0.000004190 38 1 -0.000000344 0.000001589 0.000001899 39 1 -0.000000567 0.000003018 0.000000858 40 1 0.000000272 -0.000001505 -0.000000398 41 1 -0.000000689 0.000003664 0.000000907 42 1 0.000000406 -0.000003125 0.000003754 43 1 0.000000778 -0.000003914 -0.000002268 44 1 -0.000000461 0.000001226 0.000006405 45 1 0.000000570 -0.000002680 -0.000002126 46 1 -0.000000323 0.000001956 -0.000000803 47 1 0.000000304 -0.000001327 -0.000001738 48 1 -0.000000573 0.000003342 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 98 101 DE= 2.50D-10 DEPred=-2.87D-11 R=-8.72D+00 Trust test=-8.72D+00 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00007 0.00244 0.00288 0.00327 0.00466 Eigenvalues --- 0.00554 0.00979 0.01206 0.01481 0.01518 Eigenvalues --- 0.01780 0.01837 0.01920 0.02067 0.02075 Eigenvalues --- 0.02135 0.02141 0.02156 0.02171 0.02189 Eigenvalues --- 0.02204 0.02206 0.02214 0.02230 0.02238 Eigenvalues --- 0.02257 0.02269 0.02277 0.02299 0.02462 Eigenvalues --- 0.02519 0.02746 0.02931 0.03964 0.04814 Eigenvalues --- 0.04898 0.04982 0.05439 0.05545 0.05682 Eigenvalues --- 0.05712 0.05919 0.06864 0.06951 0.07516 Eigenvalues --- 0.07565 0.08250 0.08766 0.09206 0.12158 Eigenvalues --- 0.12556 0.13118 0.14863 0.15528 0.15790 Eigenvalues --- 0.15934 0.15971 0.15997 0.16004 0.16009 Eigenvalues --- 0.16037 0.16106 0.16160 0.16693 0.17339 Eigenvalues --- 0.17941 0.18480 0.19812 0.21274 0.21901 Eigenvalues --- 0.22415 0.22474 0.22786 0.23347 0.24018 Eigenvalues --- 0.24141 0.24248 0.24312 0.24905 0.24992 Eigenvalues --- 0.25106 0.25271 0.25894 0.26501 0.27503 Eigenvalues --- 0.27897 0.29124 0.29413 0.30491 0.31574 Eigenvalues --- 0.32162 0.32546 0.33742 0.34348 0.34457 Eigenvalues --- 0.34530 0.34589 0.34734 0.34998 0.35159 Eigenvalues --- 0.35377 0.35414 0.35429 0.35466 0.35519 Eigenvalues --- 0.35606 0.35656 0.35795 0.35919 0.36088 Eigenvalues --- 0.36357 0.39596 0.41339 0.42166 0.42636 Eigenvalues --- 0.43170 0.43756 0.44716 0.44799 0.45580 Eigenvalues --- 0.46613 0.46956 0.47039 0.47427 0.47650 Eigenvalues --- 0.47920 0.48475 0.48924 0.49699 0.50455 Eigenvalues --- 0.52993 0.54227 0.56430 0.57145 0.60790 Eigenvalues --- 0.61830 0.66039 1.26548 Eigenvalue 1 is 7.03D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50761 0.50467 0.47811 0.47518 0.06727 D102 D86 D4 D111 D88 1 0.06435 0.06432 -0.05253 -0.05200 0.03594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.71501094D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99930 0.00070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 -0.00000 -0.00000 -0.00000 2.60108 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 -0.00000 -0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 -0.00000 -0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 -0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 -0.00000 -0.00000 -0.00000 2.89050 R20 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 -0.00000 -0.00000 -0.00000 2.04319 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 -0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 -0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 0.00000 -0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 -0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 -0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 -0.00000 0.00000 0.00000 1.90068 A20 1.87297 0.00000 -0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 -0.00000 -0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A25 1.94579 -0.00000 0.00000 -0.00000 -0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A28 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 0.00000 -0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A32 1.92010 -0.00000 -0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 -0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 -0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 -0.00000 0.00000 0.00000 1.89124 A36 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 0.00000 -0.00000 0.00000 0.00000 2.10920 A38 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A41 2.15797 0.00000 -0.00000 0.00000 0.00000 2.15797 A42 2.13395 0.00000 -0.00000 0.00000 0.00000 2.13395 A43 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 0.00000 -0.00000 0.00000 0.00000 2.09286 A45 2.00058 -0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A47 2.20556 0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 A49 2.11059 0.00000 -0.00000 0.00000 0.00000 2.11059 A50 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12158 0.00000 -0.00000 0.00000 0.00000 2.12158 A53 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A54 1.92691 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.827644D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750529 -1.702343 2.567355 2 9 0 -3.564860 -1.123636 1.733712 3 9 0 -6.998856 -1.094762 -1.439056 4 8 0 -0.862908 0.286098 -1.253082 5 7 0 -2.130318 2.033815 0.730889 6 7 0 1.549481 -1.022088 0.232275 7 7 0 -1.827221 2.736080 -0.380947 8 7 0 -3.508321 3.733252 0.739058 9 7 0 8.649950 0.932206 -1.676151 10 6 0 -1.553553 -0.210358 -0.135644 11 6 0 -0.885177 -1.562760 0.261431 12 6 0 -1.430488 0.801099 1.026810 13 6 0 -3.029080 -0.453253 -0.475029 14 6 0 -0.803297 -2.512747 -0.934586 15 6 0 0.478636 -1.383537 0.871223 16 6 0 -3.962357 -0.893968 0.463690 17 6 0 -3.506424 -0.242278 -1.770082 18 6 0 2.650076 -0.968139 1.057101 19 6 0 -5.297374 -1.116852 0.171824 20 6 0 -4.837835 -0.452442 -2.114286 21 6 0 -3.134213 2.638733 1.382248 22 6 0 2.402183 -1.305743 2.364581 23 6 0 -5.712289 -0.886683 -1.131003 24 6 0 3.945756 -0.567258 0.491182 25 6 0 -2.683463 3.743198 -0.332798 26 6 0 5.118737 -0.564592 1.260631 27 6 0 4.019759 -0.175036 -0.853141 28 6 0 6.328914 -0.179921 0.709210 29 6 0 5.225052 0.211275 -1.416272 30 6 0 6.388940 0.211498 -0.636084 31 6 0 7.635363 0.608745 -1.209564 32 1 0 -1.527618 -2.010111 1.026146 33 1 0 -0.372800 1.031110 1.179100 34 1 0 -1.846722 0.399906 1.950822 35 1 0 -0.147293 -2.099235 -1.702013 36 1 0 -1.794232 -2.673908 -1.366702 37 1 0 -0.404506 -3.479797 -0.617581 38 1 0 -1.062254 1.240178 -1.313496 39 1 0 -2.799437 0.089344 -2.522155 40 1 0 -5.985155 -1.457683 0.936433 41 1 0 -5.196012 -0.285621 -3.123838 42 1 0 -3.547716 2.257728 2.305752 43 1 0 3.084947 -1.341212 3.201478 44 1 0 -2.703790 4.507516 -1.097621 45 1 0 5.093616 -0.869509 2.301509 46 1 0 3.113698 -0.177224 -1.448447 47 1 0 7.230116 -0.182258 1.312892 48 1 0 5.271414 0.513990 -2.456999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433108 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599220 4.267181 6.292156 0.000000 5 N 5.062684 3.610133 6.180560 2.932062 0.000000 6 N 2.560014 5.331145 8.710494 3.120458 4.809167 7 N 5.919196 4.731657 6.522328 2.773613 1.349528 8 N 7.143260 4.958013 6.343322 4.780136 2.187931 9 N 9.346071 12.847382 15.781316 9.544156 11.100521 10 C 3.852405 2.893773 5.668543 1.404324 2.473834 11 C 2.830602 3.088873 6.362999 2.390089 3.834856 12 C 3.660237 2.959705 6.378206 2.405261 1.448075 13 C 5.010167 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083585 6.375745 2.817539 5.020559 15 C 1.747120 4.142619 7.831581 3.016636 4.301700 16 C 5.224000 1.350447 3.589023 3.734494 3.464055 17 C 6.250345 3.613416 3.610179 2.744931 3.650908 18 C 2.535390 6.253592 9.967384 4.387610 5.654230 19 C 6.531348 2.332626 2.343174 4.864475 4.502166 20 C 7.396610 4.108291 2.353407 4.133662 4.648349 21 C 5.944800 3.803210 6.069120 4.199843 1.340895 22 C 1.710663 6.003062 10.143555 5.126623 5.862181 23 C 7.490739 3.588062 1.339197 4.990673 4.982616 24 C 3.975976 7.633006 11.126033 5.185935 6.613752 25 C 7.060957 5.360354 6.576647 4.014085 2.087915 26 C 4.699280 8.714424 12.425999 6.543891 7.718882 27 C 4.971954 8.069578 11.072447 4.920675 6.723959 28 C 6.073619 9.991345 13.530760 7.469276 8.744124 29 C 6.289084 9.432228 12.293502 6.090606 7.876130 30 C 6.761396 10.318752 13.475317 7.278430 8.818572 31 C 8.185792 11.709356 14.734822 8.504505 10.058067 32 H 2.767671 2.331704 6.070382 3.302922 4.099239 33 H 3.265101 3.890986 7.434964 2.590513 2.072482 34 H 3.397835 2.306581 6.345848 3.353482 2.058718 35 H 4.380766 4.943254 6.929793 2.530505 5.189750 36 H 4.785034 3.892433 5.439398 3.105142 5.164833 37 H 3.825868 4.589979 7.060359 3.846552 5.932682 38 H 5.196693 4.597404 6.380514 0.976553 2.439290 39 H 6.458755 4.491057 4.495591 2.323661 3.848504 40 H 6.934638 2.570033 2.608112 5.837136 5.205053 41 H 8.352133 5.192178 2.596815 4.754196 5.444004 42 H 5.850258 3.429452 6.096978 4.874507 2.130574 43 H 2.445819 6.813341 11.103080 6.170641 6.685328 44 H 7.995419 6.361428 7.067510 4.607970 3.129140 45 H 4.430202 8.680794 12.659797 7.032121 7.942377 46 H 4.902777 7.458215 10.154099 4.008271 6.094088 47 H 6.772693 10.844113 14.521347 8.502977 9.636775 48 H 7.112993 9.915826 12.417078 6.255498 8.201106 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607760 10.709931 12.708369 0.000000 10 C 3.228481 2.969271 4.487570 10.382200 0.000000 11 C 2.494141 4.447485 5.929313 10.044786 1.559931 12 C 3.582669 2.425558 3.605234 10.437357 1.545798 13 C 4.667663 3.409570 4.385260 11.822095 1.533415 14 C 3.019800 5.376348 7.009332 10.088681 2.549938 15 C 1.298310 4.884275 6.488052 8.866913 2.553413 16 C 5.518182 4.295285 4.657589 12.922234 2.574658 17 C 5.493607 3.690534 4.701130 12.213340 2.546785 18 C 1.376430 5.986269 7.754359 6.861520 4.434791 19 C 6.847778 5.214653 5.200574 14.217647 3.864255 20 C 6.828518 4.715394 5.237290 13.565749 3.841892 21 C 6.054837 2.196944 1.323488 12.293598 3.594413 22 C 2.313934 6.462361 7.935228 7.769847 4.806125 23 C 7.389869 5.364769 5.449623 14.487217 4.329346 24 C 2.452761 6.708197 8.609244 5.392139 5.546412 25 C 6.398834 1.322783 1.352540 11.753830 4.116573 26 C 3.742513 7.863558 9.652441 4.830586 6.826017 27 C 2.828056 6.548644 8.630284 4.831355 5.619418 28 C 4.876443 8.730065 10.587021 3.509128 7.927673 29 C 4.212922 7.561817 9.660309 3.509588 6.911386 30 C 5.069136 8.599064 10.594788 2.591009 7.969416 31 C 6.463472 9.734097 11.736327 1.162633 9.287648 32 H 3.327906 4.959436 6.082090 10.933550 2.142321 33 H 2.967704 2.730570 4.162535 9.464262 2.159623 34 H 4.063210 3.300793 3.916691 11.118381 2.193562 35 H 2.789400 5.286553 7.160533 9.304933 2.828238 36 H 4.057789 5.499161 6.958737 11.053540 2.764508 37 H 3.252792 6.381007 7.968827 10.127661 3.498829 38 H 3.785289 1.921600 4.051128 9.723850 1.932036 39 H 5.266427 3.540507 4.941264 11.511498 2.708778 40 H 7.579995 6.050749 5.754952 15.057339 4.726972 41 H 7.570175 5.291775 5.824225 13.974604 4.711950 42 H 6.406085 3.226031 2.152499 12.899443 4.003567 43 H 3.357925 7.320347 8.676686 7.741379 5.825023 44 H 7.101793 2.102375 2.149452 11.917423 4.950433 45 H 4.106811 8.251898 9.880282 5.631649 7.110489 46 H 2.446507 5.834344 7.995507 5.650908 4.848482 47 H 5.843172 9.665461 11.444410 3.491753 8.902353 48 H 4.841953 7.722583 9.882417 3.492726 7.245243 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905442 3.870645 2.485842 0.000000 16 C 3.155508 3.098502 1.395145 3.815138 4.486444 17 C 3.569546 3.636035 1.396256 3.627668 4.915248 18 C 3.672150 4.447710 5.904689 4.275327 2.218617 19 C 4.435577 4.400266 2.450294 4.834190 5.824309 20 C 4.743453 4.800819 2.441057 4.681244 6.168068 21 C 4.895604 2.530991 3.608450 6.110535 5.430698 22 C 3.911014 4.573596 6.187789 4.755676 2.436432 23 C 5.069217 5.083166 2.796028 5.175023 6.525590 24 C 4.937785 5.573446 7.042364 5.326466 3.582131 25 C 5.633838 3.474828 4.213061 6.560031 6.142633 26 C 6.167797 6.694186 8.331376 6.609445 4.727879 27 C 5.217897 5.847414 7.064454 5.360354 4.119886 28 C 7.359067 7.827618 9.436588 7.681965 5.975006 29 C 6.580029 7.114264 8.334160 6.632745 5.504954 30 C 7.540975 8.016003 9.442824 7.696680 6.304586 31 C 8.915092 9.339595 10.742334 9.001684 7.714766 32 H 1.094368 2.812887 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762367 1.089956 2.830301 4.230586 3.123058 35 H 2.165038 4.183897 3.538282 1.090999 2.743274 36 H 2.170679 4.235195 2.692812 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718600 38 H 3.219971 2.409444 2.727479 3.780882 3.745826 39 H 3.760610 3.869854 2.130228 3.643600 4.942686 40 H 5.145526 5.084806 3.426292 5.609413 6.464545 41 H 5.628004 5.708591 3.426351 5.389699 7.026205 42 H 5.085714 2.870560 3.918054 6.386631 5.614997 43 H 4.945184 5.450489 7.189333 5.796375 3.496389 44 H 6.480944 4.457806 5.010257 7.274788 6.979161 45 H 6.355193 6.854175 8.594220 6.924314 4.858805 46 H 4.564471 5.266274 6.225549 4.589289 3.712090 47 H 8.298755 8.720946 10.417351 8.661296 6.871726 48 H 7.043179 7.558760 8.588479 6.955644 6.135828 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639421 6.813394 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148157 2.424648 0.000000 21 C 3.742933 4.286718 6.824460 4.499868 4.968243 22 C 6.655097 7.289584 1.372928 8.007936 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914907 7.794480 1.469611 9.264960 9.162593 25 C 4.875784 4.315909 7.250873 5.541413 5.041668 26 C 9.121944 9.147814 2.509693 10.487414 10.513609 27 C 8.121890 7.582133 2.480740 9.420538 8.951224 28 C 10.318935 10.143208 3.778382 11.676353 11.521402 29 C 9.442685 8.750404 3.760198 10.724151 10.108879 30 C 10.468090 9.970461 4.270541 11.789282 11.343120 31 C 11.813765 11.188291 5.698897 13.120275 12.550909 32 H 2.736803 3.854841 4.305786 3.967221 4.821430 33 H 4.135536 4.487626 3.626246 5.466240 5.743157 34 H 2.891640 4.124577 4.784505 4.168019 5.118433 35 H 4.549467 3.838839 4.088687 5.567735 4.988294 36 H 3.349521 3.001190 5.341942 4.130798 3.841525 37 H 4.529235 4.629437 4.294585 5.490613 5.573097 38 H 4.015416 2.894843 4.927249 5.069321 4.214409 39 H 3.351799 1.084167 6.605039 3.866798 2.148245 40 H 2.152433 3.866075 8.649938 1.083436 3.410826 41 H 3.842179 2.165465 8.916680 3.400383 1.084119 42 H 3.674004 4.781648 7.097745 4.359213 5.342861 43 H 7.573639 8.328880 2.219605 8.915854 9.582157 44 H 5.761746 4.863843 7.955471 6.322316 5.494447 45 H 9.240608 9.535825 2.743932 10.609873 10.876898 46 H 7.364818 6.628250 2.668007 8.617094 7.984107 47 H 11.247183 11.170570 4.654009 12.614020 12.548067 48 H 9.786486 8.837095 4.627852 11.012249 10.161120 21 22 23 24 25 21 C 0.000000 22 C 6.868446 0.000000 23 C 5.038994 8.845302 0.000000 24 C 7.822937 2.537243 9.798538 0.000000 25 C 2.089115 7.657118 5.589876 7.950189 0.000000 26 C 8.853658 3.024512 11.096611 1.402834 9.053750 27 C 8.005847 3.774757 9.761988 1.402326 7.781806 28 C 9.896897 4.407602 12.201495 2.424255 9.884310 29 C 9.143390 4.956287 10.996013 2.425096 8.728860 30 C 10.032725 5.215385 12.161031 2.801131 9.740297 31 C 11.261533 6.620118 13.431392 4.229506 10.819967 32 H 4.931502 4.210804 4.840130 5.685581 6.023559 33 H 3.201738 3.816644 6.125736 4.655956 3.870455 34 H 2.644476 4.597133 5.108381 6.051344 4.134326 35 H 6.393958 4.864837 5.724117 4.889796 6.514670 36 H 6.129962 5.779640 4.312876 6.390396 6.560407 37 H 6.991926 4.636518 5.929621 5.351357 7.579341 38 H 3.676413 5.657940 5.116607 5.621729 3.139299 39 H 4.675021 7.272090 3.372335 7.416801 4.261148 40 H 5.010713 8.509413 2.162125 9.980686 6.289776 41 H 5.753927 9.428465 2.144576 9.834612 5.507648 42 H 1.081207 6.935639 5.136533 8.211293 3.148889 43 H 7.604441 1.080658 9.816738 2.947152 8.462676 44 H 3.134863 8.476543 6.176533 8.514346 1.081457 45 H 8.991661 2.727286 11.337990 2.164769 9.418046 46 H 7.414772 4.039677 8.860144 2.146300 7.086710 47 H 10.741607 5.067268 13.189946 3.407412 10.788723 48 H 9.482031 5.898436 11.151766 3.408553 8.844212 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805772 6.137802 8.073112 7.516549 8.388709 33 H 5.719256 4.987922 6.826446 6.224470 7.048956 34 H 7.065709 6.527509 8.289683 7.834723 8.634449 35 H 6.234056 4.667703 7.172100 5.855099 7.014130 36 H 7.690333 6.349063 8.747279 7.589274 8.707678 37 H 6.521680 5.527301 7.615019 6.778927 7.731553 38 H 6.934549 5.295433 7.793419 6.371767 7.552308 39 H 8.799691 7.025449 9.687157 8.101250 9.380749 40 H 11.144466 10.244318 12.382270 11.575378 12.584800 41 H 11.211397 9.492035 12.146084 10.571719 11.859475 42 H 9.174158 8.553574 10.297520 9.746943 10.563077 43 H 2.916560 4.321317 4.252449 5.321079 5.296618 44 H 9.616630 8.197084 10.335689 9.023622 10.067101 45 H 1.084911 3.404009 2.130002 3.873921 3.387609 46 H 3.392541 1.084131 3.872093 2.147040 3.396799 47 H 2.146354 3.872743 1.084712 3.409324 2.158964 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367483 3.256689 0.000000 34 H 9.997080 2.600968 1.779444 0.000000 35 H 8.255022 3.058773 4.260366 4.740988 0.000000 36 H 9.985878 2.497485 4.714735 4.522948 1.776257 37 H 9.039144 2.474509 4.855651 4.871220 1.774290 38 H 8.721126 4.031732 2.594627 3.460812 3.484217 39 H 10.529849 4.314588 4.524906 4.583845 3.535021 40 H 13.942522 4.492534 6.144225 4.648252 6.438448 41 H 13.004173 5.801150 6.596395 6.118812 5.549806 42 H 11.837984 4.892099 3.585252 2.543788 6.827018 43 H 6.630680 5.143466 4.655528 5.377453 5.921672 44 H 11.050386 6.955087 4.764701 5.186524 7.109861 45 H 4.579667 6.838732 5.895240 7.064184 6.708766 46 H 4.595679 5.570000 4.529872 6.041016 3.793743 47 H 2.674453 8.951043 7.700292 9.117832 8.196988 48 H 2.674570 8.045509 6.733927 8.373157 6.063112 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816128 0.000000 39 H 3.159283 4.701262 2.408958 0.000000 40 H 4.934315 6.135759 6.047775 4.950143 0.000000 41 H 4.512599 6.280335 4.763755 2.499239 4.299101 42 H 6.393955 7.165531 4.506871 5.345137 4.649776 43 H 6.815477 5.597771 6.651905 8.332613 9.349371 44 H 7.243794 8.325523 3.662888 4.643134 7.105514 45 H 8.009624 6.750114 7.444042 9.299861 11.178038 46 H 5.507076 4.896437 4.412008 6.015735 9.492963 47 H 9.737936 8.537443 8.813888 10.741195 13.282011 48 H 7.827821 7.179823 6.476905 8.082277 11.921124 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473689 7.599139 0.000000 44 H 5.769826 4.166138 9.284361 0.000000 45 H 11.646963 9.189791 2.251044 10.063102 0.000000 46 H 8.477616 8.024802 4.793485 7.477502 4.296685 47 H 13.194844 11.095088 4.700251 11.246646 2.452409 48 H 10.519081 10.173568 6.343562 9.022197 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480059 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0624462 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014632179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 717. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003264 -0.000002232 2 9 0.000000446 -0.000002369 -0.000000534 3 9 -0.000000297 0.000001452 0.000000304 4 8 -0.000000303 0.000001512 0.000000660 5 7 0.000000070 -0.000000999 0.000003139 6 7 0.000000075 -0.000000194 -0.000001498 7 7 -0.000000243 0.000000309 0.000004016 8 7 -0.000000055 -0.000001105 0.000005616 9 7 -0.000000428 0.000002557 -0.000000628 10 6 -0.000000004 0.000000059 0.000000203 11 6 0.000000137 -0.000000376 -0.000001640 12 6 0.000000190 -0.000001351 0.000001439 13 6 -0.000000094 0.000000415 0.000000220 14 6 -0.000000090 0.000001103 -0.000002876 15 6 0.000000276 -0.000001102 -0.000001747 16 6 0.000000154 -0.000000819 -0.000000102 17 6 -0.000000397 0.000002020 0.000000573 18 6 0.000000277 -0.000001220 -0.000001706 19 6 0.000000102 -0.000000484 -0.000000092 20 6 -0.000000454 0.000002397 0.000000620 21 6 0.000000248 -0.000001969 0.000004151 22 6 0.000000595 -0.000002932 -0.000002078 23 6 -0.000000174 0.000001130 0.000000250 24 6 0.000000125 -0.000000461 -0.000001478 25 6 -0.000000259 0.000000242 0.000005417 26 6 0.000000346 -0.000001382 -0.000001746 27 6 -0.000000167 0.000001272 -0.000001045 28 6 0.000000167 -0.000000618 -0.000001522 29 6 -0.000000331 0.000002043 -0.000000784 30 6 -0.000000165 0.000001098 -0.000001050 31 6 -0.000000295 0.000001856 -0.000000834 32 1 0.000000329 -0.000001394 -0.000002092 33 1 0.000000203 -0.000001540 0.000001493 34 1 0.000000421 -0.000002581 0.000001033 35 1 -0.000000274 0.000002117 -0.000002516 36 1 -0.000000175 0.000001610 -0.000002862 37 1 0.000000035 0.000000734 -0.000004192 38 1 -0.000000355 0.000001577 0.000001912 39 1 -0.000000571 0.000003011 0.000000848 40 1 0.000000279 -0.000001496 -0.000000384 41 1 -0.000000684 0.000003658 0.000000919 42 1 0.000000402 -0.000003104 0.000003766 43 1 0.000000789 -0.000003926 -0.000002267 44 1 -0.000000477 0.000001231 0.000006401 45 1 0.000000566 -0.000002693 -0.000002127 46 1 -0.000000320 0.000001959 -0.000000803 47 1 0.000000296 -0.000001330 -0.000001736 48 1 -0.000000579 0.000003348 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 66 98 102 Trust test= 0.00D+00 RLast= 4.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00212 0.00297 0.00356 0.00475 Eigenvalues --- 0.00571 0.00974 0.01266 0.01502 0.01520 Eigenvalues --- 0.01818 0.01847 0.01971 0.02072 0.02085 Eigenvalues --- 0.02136 0.02147 0.02165 0.02171 0.02192 Eigenvalues --- 0.02203 0.02210 0.02218 0.02238 0.02254 Eigenvalues --- 0.02268 0.02275 0.02299 0.02304 0.02457 Eigenvalues --- 0.02519 0.02771 0.02904 0.03955 0.04770 Eigenvalues --- 0.04894 0.04949 0.05424 0.05556 0.05684 Eigenvalues --- 0.05728 0.05875 0.06868 0.07044 0.07475 Eigenvalues --- 0.07587 0.08222 0.08704 0.09271 0.12131 Eigenvalues --- 0.12567 0.12684 0.14731 0.15493 0.15804 Eigenvalues --- 0.15928 0.15974 0.16003 0.16008 0.16030 Eigenvalues --- 0.16089 0.16125 0.16170 0.16807 0.17150 Eigenvalues --- 0.18000 0.18376 0.19917 0.21627 0.21897 Eigenvalues --- 0.22416 0.22477 0.22847 0.23369 0.23844 Eigenvalues --- 0.24149 0.24186 0.24458 0.24905 0.25001 Eigenvalues --- 0.25139 0.25275 0.25928 0.26649 0.27444 Eigenvalues --- 0.27977 0.29062 0.29531 0.30836 0.31648 Eigenvalues --- 0.32165 0.32842 0.33821 0.34400 0.34465 Eigenvalues --- 0.34546 0.34650 0.34823 0.35088 0.35213 Eigenvalues --- 0.35340 0.35413 0.35419 0.35478 0.35515 Eigenvalues --- 0.35602 0.35742 0.35818 0.36027 0.36190 Eigenvalues --- 0.37104 0.39678 0.41400 0.42126 0.42871 Eigenvalues --- 0.43216 0.43746 0.44594 0.45370 0.45872 Eigenvalues --- 0.46607 0.46971 0.47042 0.47594 0.47747 Eigenvalues --- 0.48279 0.48862 0.49294 0.49848 0.52105 Eigenvalues --- 0.53105 0.55202 0.56321 0.57682 0.60892 Eigenvalues --- 0.62139 0.66136 1.27640 Eigenvalue 1 is 1.32D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50014 0.49056 0.48102 0.47145 0.06890 D86 D102 D111 D14 D4 1 0.06156 0.05939 -0.05444 -0.05005 -0.04880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.64093903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02118 0.97882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 -0.00000 -0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 -0.00000 0.00000 0.00000 3.23268 R3 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R4 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 -0.00000 -0.00000 2.65379 R6 1.84542 -0.00000 -0.00000 0.00000 0.00000 1.84542 R7 2.55024 -0.00000 -0.00000 0.00000 -0.00000 2.55024 R8 2.73646 -0.00000 0.00000 -0.00000 -0.00000 2.73646 R9 2.53392 -0.00000 -0.00000 0.00000 -0.00000 2.53392 R10 2.45345 0.00000 -0.00000 0.00000 -0.00000 2.45345 R11 2.60108 0.00000 0.00000 -0.00000 0.00000 2.60108 R12 2.49970 0.00000 -0.00000 0.00000 -0.00000 2.49970 R13 2.50103 0.00000 -0.00000 0.00000 0.00000 2.50103 R14 2.55593 0.00000 0.00000 -0.00000 0.00000 2.55593 R15 2.19706 -0.00000 0.00000 0.00000 0.00000 2.19706 R16 2.94784 0.00000 -0.00000 0.00000 0.00000 2.94784 R17 2.92113 -0.00000 -0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 0.00000 0.00000 2.89773 R19 2.89050 0.00000 0.00000 -0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 -0.00000 -0.00000 -0.00000 -0.00000 2.06806 R22 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63644 -0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R29 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R30 2.62889 0.00000 -0.00000 0.00000 0.00000 2.62889 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 -0.00000 0.00000 0.00000 2.59446 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62018 0.00000 -0.00000 0.00000 0.00000 2.62018 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 -0.00000 0.00000 2.04319 R39 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65097 0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65001 0.00000 -0.00000 0.00000 0.00000 2.65001 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61614 -0.00000 -0.00000 0.00000 -0.00000 2.61614 R44 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R45 2.61786 -0.00000 -0.00000 0.00000 -0.00000 2.61786 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R51 2.69924 -0.00000 0.00000 -0.00000 -0.00000 2.69924 A1 1.56367 0.00000 0.00000 -0.00000 -0.00000 1.56367 A2 1.86943 0.00000 -0.00000 0.00000 0.00000 1.86943 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 -0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 0.00000 1.95574 A7 1.79346 0.00000 -0.00000 0.00000 0.00000 1.79346 A8 1.79140 -0.00000 -0.00000 0.00000 -0.00000 1.79140 A9 1.87372 -0.00000 0.00000 -0.00000 -0.00000 1.87372 A10 1.90489 -0.00000 -0.00000 0.00000 0.00000 1.90489 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90848 -0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92484 -0.00000 -0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 -0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 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0.00000 -3.13944 D81 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 -0.00000 0.00000 -0.00000 0.00000 -0.00778 D85 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D86 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D87 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -3.07830 0.00000 -0.00000 0.00000 0.00000 -3.07830 D90 0.06374 0.00000 -0.00000 0.00000 0.00000 0.06374 D91 0.06531 0.00000 -0.00000 0.00000 0.00000 0.06531 D92 -3.07584 0.00000 -0.00000 0.00000 0.00000 -3.07584 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00153 -0.00000 -0.00000 0.00000 0.00000 0.00153 D95 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D96 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D97 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D100 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D101 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D102 0.00778 0.00000 -0.00000 0.00000 0.00000 0.00778 D103 0.00260 0.00000 0.00000 -0.00000 0.00000 0.00260 D104 -3.13426 0.00000 -0.00000 0.00000 0.00000 -3.13426 D105 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D106 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D107 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D108 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D109 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D112 -0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00381 D113 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D114 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D118 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D120 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D121 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D124 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.064264D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7471 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7107 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3504 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3392 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4043 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3495 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3409 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2983 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3764 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3235 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3525 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1626 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5046 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0944 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4028 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4023 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4284 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5917 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1107 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1858 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4873 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2851 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0557 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7576 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6399 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3565 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1421 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6782 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9832 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3477 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2852 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2445 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.846 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3042 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0201 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9008 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3131 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.3992 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4803 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5793 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6324 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4857 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1998 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0118 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.685 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3027 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.292 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6205 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0137 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8402 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6608 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.36 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5918 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8484 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5428 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3142 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0435 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6423 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2664 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8196 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9123 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6246 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0058 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3695 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3789 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9277 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6934 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4074 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5577 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0348 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.404 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.838 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7565 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1345 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.704 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1615 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5439 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4544 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0017 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7688 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4705 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7607 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7091 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6357 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6546 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8625 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4204 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7166 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9038 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7983 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2978 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8064 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2644 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.929 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7625 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.329 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9085 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9039 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0084 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0877 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9911 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9904 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3861 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9677 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.235 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7018 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.9864 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8107 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.7406 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.8966 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0131 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4631 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0604 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9302 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.921 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.5555 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.5461 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3103 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8857 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9119 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.5128 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4206 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.924 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2373 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6605 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2908 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9882 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4523 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.993 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4703 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.815 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8655 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3543 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2787 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4999 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.2801 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.087 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2572 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.523 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.156 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8699 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5633 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9403 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5992 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9676 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4095 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9194 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3526 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2704 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3062 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.941 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6289 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1238 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4309 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.8164 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5486 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9155 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6008 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2551 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2809 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5956 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6126 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9234 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7619 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1784 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.4192 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.9324 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.47 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5922 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.8102 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0806 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9687 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6822 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2685 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9876 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4662 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2189 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3025 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8302 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1715 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1216 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8767 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0299 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9574 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4818 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4457 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0569 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.873 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9459 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0161 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.3735 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.6521 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.7418 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.2325 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9954 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0874 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0029 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9143 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9524 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1311 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.119 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7975 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8254 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4457 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1492 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5798 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8599 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0475 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1152 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9774 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0813 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9518 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6521 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2183 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0139 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9341 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.92 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.028 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0226 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9776 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8483 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1067 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0561 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.989 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9957 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750529 -1.702343 2.567355 2 9 0 -3.564860 -1.123636 1.733712 3 9 0 -6.998856 -1.094762 -1.439056 4 8 0 -0.862908 0.286098 -1.253082 5 7 0 -2.130318 2.033815 0.730889 6 7 0 1.549481 -1.022088 0.232275 7 7 0 -1.827221 2.736080 -0.380947 8 7 0 -3.508321 3.733252 0.739058 9 7 0 8.649950 0.932206 -1.676151 10 6 0 -1.553553 -0.210358 -0.135644 11 6 0 -0.885177 -1.562760 0.261431 12 6 0 -1.430488 0.801099 1.026810 13 6 0 -3.029080 -0.453253 -0.475029 14 6 0 -0.803297 -2.512747 -0.934586 15 6 0 0.478636 -1.383537 0.871223 16 6 0 -3.962357 -0.893968 0.463690 17 6 0 -3.506424 -0.242278 -1.770082 18 6 0 2.650076 -0.968139 1.057101 19 6 0 -5.297374 -1.116852 0.171824 20 6 0 -4.837835 -0.452442 -2.114286 21 6 0 -3.134213 2.638733 1.382248 22 6 0 2.402183 -1.305743 2.364581 23 6 0 -5.712289 -0.886683 -1.131003 24 6 0 3.945756 -0.567258 0.491182 25 6 0 -2.683463 3.743198 -0.332798 26 6 0 5.118737 -0.564592 1.260631 27 6 0 4.019759 -0.175036 -0.853141 28 6 0 6.328914 -0.179921 0.709210 29 6 0 5.225052 0.211275 -1.416272 30 6 0 6.388940 0.211498 -0.636084 31 6 0 7.635363 0.608745 -1.209564 32 1 0 -1.527618 -2.010111 1.026146 33 1 0 -0.372800 1.031110 1.179100 34 1 0 -1.846722 0.399906 1.950822 35 1 0 -0.147293 -2.099235 -1.702013 36 1 0 -1.794232 -2.673908 -1.366702 37 1 0 -0.404506 -3.479797 -0.617581 38 1 0 -1.062254 1.240178 -1.313496 39 1 0 -2.799437 0.089344 -2.522155 40 1 0 -5.985155 -1.457683 0.936433 41 1 0 -5.196012 -0.285621 -3.123838 42 1 0 -3.547716 2.257728 2.305752 43 1 0 3.084947 -1.341212 3.201478 44 1 0 -2.703790 4.507516 -1.097621 45 1 0 5.093616 -0.869509 2.301509 46 1 0 3.113698 -0.177224 -1.448447 47 1 0 7.230116 -0.182258 1.312892 48 1 0 5.271414 0.513990 -2.456999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433108 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599220 4.267181 6.292156 0.000000 5 N 5.062684 3.610133 6.180560 2.932062 0.000000 6 N 2.560014 5.331145 8.710494 3.120458 4.809167 7 N 5.919196 4.731657 6.522328 2.773613 1.349528 8 N 7.143260 4.958013 6.343322 4.780136 2.187931 9 N 9.346071 12.847382 15.781316 9.544156 11.100521 10 C 3.852405 2.893773 5.668543 1.404324 2.473834 11 C 2.830602 3.088873 6.362999 2.390089 3.834856 12 C 3.660237 2.959705 6.378206 2.405261 1.448075 13 C 5.010167 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083585 6.375745 2.817539 5.020559 15 C 1.747120 4.142619 7.831581 3.016636 4.301700 16 C 5.224000 1.350447 3.589023 3.734494 3.464055 17 C 6.250345 3.613416 3.610179 2.744931 3.650908 18 C 2.535390 6.253592 9.967384 4.387610 5.654230 19 C 6.531348 2.332626 2.343174 4.864475 4.502166 20 C 7.396610 4.108291 2.353407 4.133662 4.648349 21 C 5.944800 3.803210 6.069120 4.199843 1.340895 22 C 1.710663 6.003062 10.143555 5.126623 5.862181 23 C 7.490739 3.588062 1.339197 4.990673 4.982616 24 C 3.975976 7.633006 11.126033 5.185935 6.613752 25 C 7.060957 5.360354 6.576647 4.014085 2.087915 26 C 4.699280 8.714424 12.425999 6.543891 7.718882 27 C 4.971954 8.069578 11.072447 4.920675 6.723959 28 C 6.073619 9.991345 13.530760 7.469276 8.744124 29 C 6.289084 9.432228 12.293502 6.090606 7.876130 30 C 6.761396 10.318752 13.475317 7.278430 8.818572 31 C 8.185792 11.709356 14.734822 8.504505 10.058067 32 H 2.767671 2.331704 6.070382 3.302922 4.099239 33 H 3.265101 3.890986 7.434964 2.590513 2.072482 34 H 3.397835 2.306581 6.345848 3.353482 2.058718 35 H 4.380766 4.943254 6.929793 2.530505 5.189750 36 H 4.785034 3.892433 5.439398 3.105142 5.164833 37 H 3.825868 4.589979 7.060359 3.846552 5.932682 38 H 5.196693 4.597404 6.380514 0.976553 2.439290 39 H 6.458755 4.491057 4.495591 2.323661 3.848504 40 H 6.934638 2.570033 2.608112 5.837136 5.205053 41 H 8.352133 5.192178 2.596815 4.754196 5.444004 42 H 5.850258 3.429452 6.096978 4.874507 2.130574 43 H 2.445819 6.813341 11.103080 6.170641 6.685328 44 H 7.995419 6.361428 7.067510 4.607970 3.129140 45 H 4.430202 8.680794 12.659797 7.032121 7.942377 46 H 4.902777 7.458215 10.154099 4.008271 6.094088 47 H 6.772693 10.844113 14.521347 8.502977 9.636775 48 H 7.112993 9.915826 12.417078 6.255498 8.201106 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607760 10.709931 12.708369 0.000000 10 C 3.228481 2.969271 4.487570 10.382200 0.000000 11 C 2.494141 4.447485 5.929313 10.044786 1.559931 12 C 3.582669 2.425558 3.605234 10.437357 1.545798 13 C 4.667663 3.409570 4.385260 11.822095 1.533415 14 C 3.019800 5.376348 7.009332 10.088681 2.549938 15 C 1.298310 4.884275 6.488052 8.866913 2.553413 16 C 5.518182 4.295285 4.657589 12.922234 2.574658 17 C 5.493607 3.690534 4.701130 12.213340 2.546785 18 C 1.376430 5.986269 7.754359 6.861520 4.434791 19 C 6.847778 5.214653 5.200574 14.217647 3.864255 20 C 6.828518 4.715394 5.237290 13.565749 3.841892 21 C 6.054837 2.196944 1.323488 12.293598 3.594413 22 C 2.313934 6.462361 7.935228 7.769847 4.806125 23 C 7.389869 5.364769 5.449623 14.487217 4.329346 24 C 2.452761 6.708197 8.609244 5.392139 5.546412 25 C 6.398834 1.322783 1.352540 11.753830 4.116573 26 C 3.742513 7.863558 9.652441 4.830586 6.826017 27 C 2.828056 6.548644 8.630284 4.831355 5.619418 28 C 4.876443 8.730065 10.587021 3.509128 7.927673 29 C 4.212922 7.561817 9.660309 3.509588 6.911386 30 C 5.069136 8.599064 10.594788 2.591009 7.969416 31 C 6.463472 9.734097 11.736327 1.162633 9.287648 32 H 3.327906 4.959436 6.082090 10.933550 2.142321 33 H 2.967704 2.730570 4.162535 9.464262 2.159623 34 H 4.063210 3.300793 3.916691 11.118381 2.193562 35 H 2.789400 5.286553 7.160533 9.304933 2.828238 36 H 4.057789 5.499161 6.958737 11.053540 2.764508 37 H 3.252792 6.381007 7.968827 10.127661 3.498829 38 H 3.785289 1.921600 4.051128 9.723850 1.932036 39 H 5.266427 3.540507 4.941264 11.511498 2.708778 40 H 7.579995 6.050749 5.754952 15.057339 4.726972 41 H 7.570175 5.291775 5.824225 13.974604 4.711950 42 H 6.406085 3.226031 2.152499 12.899443 4.003567 43 H 3.357925 7.320347 8.676686 7.741379 5.825023 44 H 7.101793 2.102375 2.149452 11.917423 4.950433 45 H 4.106811 8.251898 9.880282 5.631649 7.110489 46 H 2.446507 5.834344 7.995507 5.650908 4.848482 47 H 5.843172 9.665461 11.444410 3.491753 8.902353 48 H 4.841953 7.722583 9.882417 3.492726 7.245243 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905442 3.870645 2.485842 0.000000 16 C 3.155508 3.098502 1.395145 3.815138 4.486444 17 C 3.569546 3.636035 1.396256 3.627668 4.915248 18 C 3.672150 4.447710 5.904689 4.275327 2.218617 19 C 4.435577 4.400266 2.450294 4.834190 5.824309 20 C 4.743453 4.800819 2.441057 4.681244 6.168068 21 C 4.895604 2.530991 3.608450 6.110535 5.430698 22 C 3.911014 4.573596 6.187789 4.755676 2.436432 23 C 5.069217 5.083166 2.796028 5.175023 6.525590 24 C 4.937785 5.573446 7.042364 5.326466 3.582131 25 C 5.633838 3.474828 4.213061 6.560031 6.142633 26 C 6.167797 6.694186 8.331376 6.609445 4.727879 27 C 5.217897 5.847414 7.064454 5.360354 4.119886 28 C 7.359067 7.827618 9.436588 7.681965 5.975006 29 C 6.580029 7.114264 8.334160 6.632745 5.504954 30 C 7.540975 8.016003 9.442824 7.696680 6.304586 31 C 8.915092 9.339595 10.742334 9.001684 7.714766 32 H 1.094368 2.812887 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762367 1.089956 2.830301 4.230586 3.123058 35 H 2.165038 4.183897 3.538282 1.090999 2.743274 36 H 2.170679 4.235195 2.692812 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718600 38 H 3.219971 2.409444 2.727479 3.780882 3.745826 39 H 3.760610 3.869854 2.130228 3.643600 4.942686 40 H 5.145526 5.084806 3.426292 5.609413 6.464545 41 H 5.628004 5.708591 3.426351 5.389699 7.026205 42 H 5.085714 2.870560 3.918054 6.386631 5.614997 43 H 4.945184 5.450489 7.189333 5.796375 3.496389 44 H 6.480944 4.457806 5.010257 7.274788 6.979161 45 H 6.355193 6.854175 8.594220 6.924314 4.858805 46 H 4.564471 5.266274 6.225549 4.589289 3.712090 47 H 8.298755 8.720946 10.417351 8.661296 6.871726 48 H 7.043179 7.558760 8.588479 6.955644 6.135828 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639421 6.813394 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148157 2.424648 0.000000 21 C 3.742933 4.286718 6.824460 4.499868 4.968243 22 C 6.655097 7.289584 1.372928 8.007936 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914907 7.794480 1.469611 9.264960 9.162593 25 C 4.875784 4.315909 7.250873 5.541413 5.041668 26 C 9.121944 9.147814 2.509693 10.487414 10.513609 27 C 8.121890 7.582133 2.480740 9.420538 8.951224 28 C 10.318935 10.143208 3.778382 11.676353 11.521402 29 C 9.442685 8.750404 3.760198 10.724151 10.108879 30 C 10.468090 9.970461 4.270541 11.789282 11.343120 31 C 11.813765 11.188291 5.698897 13.120275 12.550909 32 H 2.736803 3.854841 4.305786 3.967221 4.821430 33 H 4.135536 4.487626 3.626246 5.466240 5.743157 34 H 2.891640 4.124577 4.784505 4.168019 5.118433 35 H 4.549467 3.838839 4.088687 5.567735 4.988294 36 H 3.349521 3.001190 5.341942 4.130798 3.841525 37 H 4.529235 4.629437 4.294585 5.490613 5.573097 38 H 4.015416 2.894843 4.927249 5.069321 4.214409 39 H 3.351799 1.084167 6.605039 3.866798 2.148245 40 H 2.152433 3.866075 8.649938 1.083436 3.410826 41 H 3.842179 2.165465 8.916680 3.400383 1.084119 42 H 3.674004 4.781648 7.097745 4.359213 5.342861 43 H 7.573639 8.328880 2.219605 8.915854 9.582157 44 H 5.761746 4.863843 7.955471 6.322316 5.494447 45 H 9.240608 9.535825 2.743932 10.609873 10.876898 46 H 7.364818 6.628250 2.668007 8.617094 7.984107 47 H 11.247183 11.170570 4.654009 12.614020 12.548067 48 H 9.786486 8.837095 4.627852 11.012249 10.161120 21 22 23 24 25 21 C 0.000000 22 C 6.868446 0.000000 23 C 5.038994 8.845302 0.000000 24 C 7.822937 2.537243 9.798538 0.000000 25 C 2.089115 7.657118 5.589876 7.950189 0.000000 26 C 8.853658 3.024512 11.096611 1.402834 9.053750 27 C 8.005847 3.774757 9.761988 1.402326 7.781806 28 C 9.896897 4.407602 12.201495 2.424255 9.884310 29 C 9.143390 4.956287 10.996013 2.425096 8.728860 30 C 10.032725 5.215385 12.161031 2.801131 9.740297 31 C 11.261533 6.620118 13.431392 4.229506 10.819967 32 H 4.931502 4.210804 4.840130 5.685581 6.023559 33 H 3.201738 3.816644 6.125736 4.655956 3.870455 34 H 2.644476 4.597133 5.108381 6.051344 4.134326 35 H 6.393958 4.864837 5.724117 4.889796 6.514670 36 H 6.129962 5.779640 4.312876 6.390396 6.560407 37 H 6.991926 4.636518 5.929621 5.351357 7.579341 38 H 3.676413 5.657940 5.116607 5.621729 3.139299 39 H 4.675021 7.272090 3.372335 7.416801 4.261148 40 H 5.010713 8.509413 2.162125 9.980686 6.289776 41 H 5.753927 9.428465 2.144576 9.834612 5.507648 42 H 1.081207 6.935639 5.136533 8.211293 3.148889 43 H 7.604441 1.080658 9.816738 2.947152 8.462676 44 H 3.134863 8.476543 6.176533 8.514346 1.081457 45 H 8.991661 2.727286 11.337990 2.164769 9.418046 46 H 7.414772 4.039677 8.860144 2.146300 7.086710 47 H 10.741607 5.067268 13.189946 3.407412 10.788723 48 H 9.482031 5.898436 11.151766 3.408553 8.844212 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805772 6.137802 8.073112 7.516549 8.388709 33 H 5.719256 4.987922 6.826446 6.224470 7.048956 34 H 7.065709 6.527509 8.289683 7.834723 8.634449 35 H 6.234056 4.667703 7.172100 5.855099 7.014130 36 H 7.690333 6.349063 8.747279 7.589274 8.707678 37 H 6.521680 5.527301 7.615019 6.778927 7.731553 38 H 6.934549 5.295433 7.793419 6.371767 7.552308 39 H 8.799691 7.025449 9.687157 8.101250 9.380749 40 H 11.144466 10.244318 12.382270 11.575378 12.584800 41 H 11.211397 9.492035 12.146084 10.571719 11.859475 42 H 9.174158 8.553574 10.297520 9.746943 10.563077 43 H 2.916560 4.321317 4.252449 5.321079 5.296618 44 H 9.616630 8.197084 10.335689 9.023622 10.067101 45 H 1.084911 3.404009 2.130002 3.873921 3.387609 46 H 3.392541 1.084131 3.872093 2.147040 3.396799 47 H 2.146354 3.872743 1.084712 3.409324 2.158964 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367483 3.256689 0.000000 34 H 9.997080 2.600968 1.779444 0.000000 35 H 8.255022 3.058773 4.260366 4.740988 0.000000 36 H 9.985878 2.497485 4.714735 4.522948 1.776257 37 H 9.039144 2.474509 4.855651 4.871220 1.774290 38 H 8.721126 4.031732 2.594627 3.460812 3.484217 39 H 10.529849 4.314588 4.524906 4.583845 3.535021 40 H 13.942522 4.492534 6.144225 4.648252 6.438448 41 H 13.004173 5.801150 6.596395 6.118812 5.549806 42 H 11.837984 4.892099 3.585252 2.543788 6.827018 43 H 6.630680 5.143466 4.655528 5.377453 5.921672 44 H 11.050386 6.955087 4.764701 5.186524 7.109861 45 H 4.579667 6.838732 5.895240 7.064184 6.708766 46 H 4.595679 5.570000 4.529872 6.041016 3.793743 47 H 2.674453 8.951043 7.700292 9.117832 8.196988 48 H 2.674570 8.045509 6.733927 8.373157 6.063112 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816128 0.000000 39 H 3.159283 4.701262 2.408958 0.000000 40 H 4.934315 6.135759 6.047775 4.950143 0.000000 41 H 4.512599 6.280335 4.763755 2.499239 4.299101 42 H 6.393955 7.165531 4.506871 5.345137 4.649776 43 H 6.815477 5.597771 6.651905 8.332613 9.349371 44 H 7.243794 8.325523 3.662888 4.643134 7.105514 45 H 8.009624 6.750114 7.444042 9.299861 11.178038 46 H 5.507076 4.896437 4.412008 6.015735 9.492963 47 H 9.737936 8.537443 8.813888 10.741195 13.282011 48 H 7.827821 7.179823 6.476905 8.082277 11.921124 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473689 7.599139 0.000000 44 H 5.769826 4.166138 9.284361 0.000000 45 H 11.646963 9.189791 2.251044 10.063102 0.000000 46 H 8.477616 8.024802 4.793485 7.477502 4.296685 47 H 13.194844 11.095088 4.700251 11.246646 2.452409 48 H 10.519081 10.173568 6.343562 9.022197 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480059 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0624462 0.0596501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08504 -24.81538 -24.80528 -19.22960 -14.50669 Alpha occ. eigenvalues -- -14.44232 -14.41134 -14.40844 -14.40425 -10.33970 Alpha occ. eigenvalues -- -10.33580 -10.32523 -10.31573 -10.31274 -10.29500 Alpha occ. eigenvalues -- -10.29298 -10.28889 -10.28881 -10.28838 -10.27995 Alpha occ. eigenvalues -- -10.27466 -10.26785 -10.26683 -10.26596 -10.26183 Alpha occ. eigenvalues -- -10.25912 -10.25813 -10.25640 -10.25476 -10.25105 Alpha occ. eigenvalues -- -10.22740 -8.05362 -5.99054 -5.98693 -5.98438 Alpha occ. eigenvalues -- -1.27252 -1.26583 -1.13172 -1.06910 -1.00919 Alpha occ. eigenvalues -- -0.94761 -0.94232 -0.90797 -0.90688 -0.88441 Alpha occ. eigenvalues -- -0.85359 -0.83605 -0.82567 -0.79805 -0.79162 Alpha occ. eigenvalues -- -0.78996 -0.77106 -0.75379 -0.69660 -0.68094 Alpha occ. eigenvalues -- -0.66283 -0.66149 -0.65946 -0.64798 -0.62880 Alpha occ. eigenvalues -- -0.62176 -0.60954 -0.58734 -0.58005 -0.56719 Alpha occ. eigenvalues -- -0.56190 -0.55691 -0.53982 -0.53637 -0.51725 Alpha occ. eigenvalues -- -0.51373 -0.50418 -0.49681 -0.49309 -0.48654 Alpha occ. eigenvalues -- -0.48308 -0.47515 -0.46665 -0.46389 -0.45802 Alpha occ. eigenvalues -- -0.45452 -0.45132 -0.44878 -0.44643 -0.44127 Alpha occ. eigenvalues -- -0.43036 -0.41985 -0.41837 -0.40722 -0.40470 Alpha occ. eigenvalues -- -0.39260 -0.39059 -0.38652 -0.38196 -0.37846 Alpha occ. eigenvalues -- -0.37609 -0.37480 -0.37274 -0.36839 -0.36059 Alpha occ. eigenvalues -- -0.35047 -0.34057 -0.31926 -0.31249 -0.30871 Alpha occ. eigenvalues -- -0.30497 -0.29716 -0.29050 -0.28632 -0.28425 Alpha occ. eigenvalues -- -0.27619 -0.26156 -0.24085 Alpha virt. eigenvalues -- -0.06339 -0.02825 -0.01337 -0.01138 -0.00274 Alpha virt. eigenvalues -- 0.00155 0.01781 0.03586 0.04018 0.04734 Alpha virt. eigenvalues -- 0.08676 0.09201 0.10491 0.11146 0.11278 Alpha virt. eigenvalues -- 0.12826 0.13284 0.13477 0.14335 0.15079 Alpha virt. eigenvalues -- 0.15300 0.15577 0.16005 0.16191 0.17203 Alpha virt. eigenvalues -- 0.17632 0.17988 0.18138 0.18780 0.18943 Alpha virt. eigenvalues -- 0.19402 0.20417 0.20656 0.21316 0.21832 Alpha virt. eigenvalues -- 0.22245 0.22621 0.23292 0.24132 0.24849 Alpha virt. eigenvalues -- 0.25552 0.25953 0.26595 0.27359 0.27991 Alpha virt. eigenvalues -- 0.29445 0.30580 0.30693 0.31358 0.32767 Alpha virt. eigenvalues -- 0.33602 0.33958 0.34952 0.35929 0.37310 Alpha virt. eigenvalues -- 0.38193 0.38831 0.39515 0.40777 0.41070 Alpha virt. eigenvalues -- 0.44050 0.44347 0.45457 0.45895 0.48859 Alpha virt. eigenvalues -- 0.49427 0.50661 0.50990 0.51596 0.52499 Alpha virt. eigenvalues -- 0.52652 0.53265 0.53374 0.54005 0.54715 Alpha virt. eigenvalues -- 0.54914 0.55154 0.55490 0.55695 0.56925 Alpha virt. eigenvalues -- 0.57659 0.58089 0.58233 0.59044 0.59144 Alpha virt. eigenvalues -- 0.59569 0.59812 0.60027 0.60478 0.60932 Alpha virt. eigenvalues -- 0.61525 0.61853 0.62668 0.62852 0.63616 Alpha virt. eigenvalues -- 0.64371 0.65541 0.65810 0.66322 0.66405 Alpha virt. eigenvalues -- 0.66568 0.66841 0.67217 0.67322 0.68493 Alpha virt. eigenvalues -- 0.69380 0.70761 0.71870 0.72121 0.73362 Alpha virt. eigenvalues -- 0.73546 0.74566 0.75283 0.75514 0.76610 Alpha virt. eigenvalues -- 0.77616 0.78239 0.79002 0.79207 0.79757 Alpha virt. eigenvalues -- 0.79947 0.80649 0.80798 0.81474 0.81612 Alpha virt. eigenvalues -- 0.82678 0.82933 0.83445 0.83784 0.84511 Alpha virt. eigenvalues -- 0.84764 0.85054 0.85378 0.86494 0.87070 Alpha virt. eigenvalues -- 0.87774 0.87894 0.88610 0.88804 0.89393 Alpha virt. eigenvalues -- 0.89812 0.90549 0.91073 0.91407 0.92320 Alpha virt. eigenvalues -- 0.93295 0.94165 0.94871 0.95858 0.96191 Alpha virt. eigenvalues -- 0.96394 0.96833 0.98335 0.98829 0.99585 Alpha virt. eigenvalues -- 1.00218 1.00641 1.01258 1.02563 1.03551 Alpha virt. eigenvalues -- 1.04618 1.05737 1.06174 1.08042 1.10107 Alpha virt. eigenvalues -- 1.11131 1.12616 1.13552 1.14351 1.14823 Alpha virt. eigenvalues -- 1.15800 1.16545 1.17424 1.17917 1.18594 Alpha virt. eigenvalues -- 1.19380 1.19938 1.21891 1.22701 1.22912 Alpha virt. eigenvalues -- 1.23614 1.24023 1.26035 1.26692 1.28598 Alpha virt. eigenvalues -- 1.28965 1.29392 1.30948 1.31454 1.31970 Alpha virt. eigenvalues -- 1.33380 1.34014 1.34795 1.35694 1.36613 Alpha virt. eigenvalues -- 1.37093 1.37728 1.37887 1.38307 1.38404 Alpha virt. eigenvalues -- 1.38906 1.39730 1.40044 1.40789 1.42136 Alpha virt. eigenvalues -- 1.43582 1.43793 1.44248 1.45207 1.46110 Alpha virt. eigenvalues -- 1.47430 1.48180 1.49246 1.50122 1.50611 Alpha virt. eigenvalues -- 1.52201 1.52588 1.52640 1.53987 1.54994 Alpha virt. eigenvalues -- 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0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000421 0.000001 0.000278 3 F 0.000000 0.000000 -0.000022 -0.001601 -0.000956 0.000000 4 O 0.000187 0.287024 0.020334 0.000000 0.000004 0.000001 5 N 0.000001 -0.008803 0.000057 0.000000 -0.000001 -0.040644 6 N -0.000310 0.000029 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057380 0.000073 0.000000 -0.000001 0.002768 8 N 0.000000 0.000339 -0.000001 0.000000 0.000000 -0.028860 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004767 -0.029108 -0.012681 -0.000078 -0.000091 -0.000026 11 C -0.031706 0.006218 -0.000017 0.000002 0.000001 0.000007 12 C -0.000064 -0.008643 0.000532 0.000001 0.000001 0.001541 13 C 0.000021 -0.000204 -0.037653 0.005038 0.003553 0.000058 14 C 0.386628 -0.000029 0.000354 0.000000 -0.000001 -0.000000 15 C -0.002495 -0.000007 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000024 0.004819 -0.028985 0.000259 0.000131 17 C 0.000006 0.000508 0.371253 -0.000183 -0.029924 0.000001 18 C -0.000069 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.364222 0.005331 -0.000009 20 C 0.000002 -0.000053 -0.027469 0.005191 0.374739 0.000002 21 C 0.000000 0.001245 -0.000000 0.000001 -0.000000 0.394046 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002858 -0.028779 -0.034757 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000384 0.000017 -0.000000 0.000000 0.005512 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004324 -0.000181 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000432 -0.000020 -0.000000 -0.000000 -0.000048 34 H -0.000007 0.000097 -0.000040 -0.000000 0.000000 0.001584 35 H -0.026997 -0.000146 0.000044 0.000000 -0.000000 -0.000000 36 H -0.026413 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.552177 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343025 -0.000163 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000163 0.518106 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.504347 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004260 -0.000106 0.518085 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.462642 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000095 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028797 0.000000 -0.000026 0.000125 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000249 -0.000000 -0.000000 5 N 0.000000 0.004936 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003862 -0.000000 0.000016 0.017504 0.000001 -0.000003 7 N 0.000000 -0.046974 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039812 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000521 0.000512 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000008 -0.000000 -0.000000 15 C 0.002461 -0.000000 0.000000 -0.000430 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 0.000000 0.000000 18 C -0.005095 0.000000 -0.010293 -0.010664 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005888 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364063 -0.000000 0.004397 0.000675 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005800 0.000000 -0.033905 -0.040776 0.002640 0.002868 25 C 0.000000 0.405217 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002366 -0.000000 0.375100 0.004423 -0.027118 0.000452 27 C -0.000186 0.000000 0.004444 0.377074 0.000524 -0.027409 28 C 0.000081 0.000000 -0.031901 0.000418 0.380701 0.003780 29 C 0.000002 -0.000000 0.000482 -0.033512 0.003697 0.381368 30 C 0.000000 -0.000000 0.003434 0.003621 -0.039342 -0.040284 31 C 0.000000 0.000000 -0.000196 -0.000180 -0.005088 -0.005252 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000013 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000189 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459156 -0.000000 0.002368 -0.000009 -0.000001 0.000000 44 H -0.000000 0.493261 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002368 -0.000000 0.528724 -0.000129 -0.004169 0.000014 46 H -0.000009 -0.000000 -0.000129 0.516906 0.000014 -0.004174 47 H -0.000001 0.000000 -0.004169 0.000014 0.512616 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004174 -0.000128 0.514136 Mulliken charges: 1 1 S 0.315083 2 F -0.299221 3 F -0.297740 4 O -0.582536 5 N -0.290605 6 N -0.467170 7 N -0.327725 8 N -0.517089 9 N -0.533182 10 C 0.213507 11 C -0.153032 12 C -0.112678 13 C -0.017053 14 C -0.383599 15 C 0.031910 16 C 0.342753 17 C -0.152316 18 C 0.254978 19 C -0.242575 20 C -0.193619 21 C 0.278952 22 C -0.395099 23 C 0.361438 24 C 0.047245 25 C 0.209298 26 C -0.157234 27 C -0.147403 28 C -0.117592 29 C -0.111042 30 C 0.029295 31 C 0.278432 32 H 0.165944 33 H 0.199211 34 H 0.185620 35 H 0.162222 36 H 0.146071 37 H 0.147510 38 H 0.351479 39 H 0.163766 40 H 0.181336 41 H 0.168124 42 H 0.201131 43 H 0.205566 44 H 0.177719 45 H 0.161640 46 H 0.168714 47 H 0.175290 48 H 0.174275 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315083 2 F -0.299221 3 F -0.297740 4 O -0.231057 5 N -0.290605 6 N -0.467170 7 N -0.327725 8 N -0.517089 9 N -0.533182 10 C 0.213507 11 C 0.012911 12 C 0.272153 13 C -0.017053 14 C 0.072204 15 C 0.031910 16 C 0.342753 17 C 0.011450 18 C 0.254978 19 C -0.061239 20 C -0.025495 21 C 0.480083 22 C -0.189532 23 C 0.361438 24 C 0.047245 25 C 0.387017 26 C 0.004406 27 C 0.021312 28 C 0.057699 29 C 0.063233 30 C 0.029295 31 C 0.278432 Electronic spatial extent (au): = 17406.5110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3967 Y= -3.2958 Z= 5.5205 Tot= 8.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0017 YY= -190.2957 ZZ= -164.9741 XY= -4.4540 XZ= 26.0145 YZ= -6.2043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9112 YY= 11.7948 ZZ= 37.1164 XY= -4.4540 XZ= 26.0145 YZ= -6.2043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -625.7903 YYY= 10.1082 ZZZ= -34.9474 XYY= 11.4366 XXY= -138.3704 XXZ= 229.8558 XZZ= -27.6130 YZZ= 15.0169 YYZ= -36.6534 XYZ= 25.3651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25609.3586 YYYY= -2967.0799 ZZZZ= -1932.2116 XXXY= -638.1767 XXXZ= 1701.4672 YYYX= 380.8579 YYYZ= 22.8222 ZZZX= 50.7977 ZZZY= 132.1895 XXYY= -3886.5142 XXZZ= -3372.5511 YYZZ= -810.7969 XXYZ= 80.6819 YYXZ= 61.3239 ZZXY= -42.6570 N-N= 3.094801463218D+03 E-N=-1.038926389042D+04 KE= 1.781206583015D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.750 5294501,-1.7023430887,2.5673552711\F,-3.5648599257,-1.1236358698,1.733 7117388\F,-6.9988563821,-1.0947623372,-1.4390558902\O,-0.8629082148,0. 2860982927,-1.2530821705\N,-2.1303180472,2.0338151205,0.7308893228\N,1 .5494813256,-1.0220884708,0.2322747792\N,-1.8272205025,2.7360803179,-0 .3809472434\N,-3.5083209689,3.7332515706,0.7390578858\N,8.6499498727,0 .9322055211,-1.6761513001\C,-1.5535528859,-0.2103583369,-0.1356442713\ C,-0.8851772063,-1.5627601617,0.2614313315\C,-1.4304881484,0.801098752 6,1.0268100758\C,-3.0290801548,-0.453253499,-0.4750291293\C,-0.8032971 791,-2.5127465619,-0.934585839\C,0.4786358374,-1.3835365066,0.87122278 98\C,-3.9623573384,-0.8939676325,0.4636898517\C,-3.5064243028,-0.24227 80788,-1.7700819886\C,2.6500763282,-0.9681392948,1.0571012007\C,-5.297 3741716,-1.1168518093,0.1718241836\C,-4.8378351793,-0.4524420679,-2.11 42859365\C,-3.1342131701,2.6387333136,1.3822480381\C,2.4021825559,-1.3 057433809,2.3645808684\C,-5.7122889773,-0.8866826104,-1.1310027098\C,3 .9457557079,-0.5672576194,0.4911815423\C,-2.6834630847,3.7431978642,-0 .3327982457\C,5.1187365153,-0.5645924725,1.2606313086\C,4.0197591972,- 0.1750358658,-0.8531411307\C,6.328914489,-0.1799207413,0.7092100753\C, 5.225051634,0.2112751466,-1.4162721931\C,6.3889397068,0.2114979281,-0. 6360839947\C,7.6353630894,0.6087452318,-1.2095644202\H,-1.5276175803,- 2.0101107854,1.0261460434\H,-0.3727997961,1.0311096768,1.1790995553\H, -1.846722389,0.3999064611,1.9508218533\H,-0.1472929849,-2.099234515,-1 .7020127865\H,-1.7942316307,-2.67390768,-1.3667022251\H,-0.4045061347, -3.479797325,-0.6175806081\H,-1.0622535058,1.2401776338,-1.3134959571\ H,-2.7994365876,0.0893439112,-2.5221548997\H,-5.9851545576,-1.45768348 55,0.9364325221\H,-5.1960119841,-0.2856212294,-3.123837548\H,-3.547716 4792,2.257727836,2.3057517401\H,3.0849469975,-1.3412122531,3.201477997 9\H,-2.7037902217,4.5075163806,-1.0976207589\H,5.0936158081,-0.8695088 705,2.3015090074\H,3.1136982578,-0.1772237746,-1.4484465329\H,7.230115 9162,-0.182258365,1.3128916788\H,5.2714140025,0.5139897305,-2.45699888 21\\Version=ES64L-G16RevA.03\HF=-1793.7504365\RMSD=5.071e-09\RMSF=1.74 2e-06\Dipole=-2.1232392,-1.2966532,2.1719289\Quadrupole=-36.3642922,8. 7691503,27.5951419,-3.3114319,19.3411703,-4.6127546\PG=C01 [X(C22H17F2 N5O1S1)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 17 hours 8 minutes 15.8 seconds. Elapsed time: 0 days 4 hours 17 minutes 25.5 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 25 05:03:45 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-86860.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7505294501,-1.7023430887,2.5673552711 F,0,-3.5648599257,-1.1236358698,1.7337117388 F,0,-6.9988563821,-1.0947623372,-1.4390558902 O,0,-0.8629082148,0.2860982927,-1.2530821705 N,0,-2.1303180472,2.0338151205,0.7308893228 N,0,1.5494813256,-1.0220884708,0.2322747792 N,0,-1.8272205025,2.7360803179,-0.3809472434 N,0,-3.5083209689,3.7332515706,0.7390578858 N,0,8.6499498727,0.9322055211,-1.6761513001 C,0,-1.5535528859,-0.2103583369,-0.1356442713 C,0,-0.8851772063,-1.5627601617,0.2614313315 C,0,-1.4304881484,0.8010987526,1.0268100758 C,0,-3.0290801548,-0.453253499,-0.4750291293 C,0,-0.8032971791,-2.5127465619,-0.934585839 C,0,0.4786358374,-1.3835365066,0.8712227898 C,0,-3.9623573384,-0.8939676325,0.4636898517 C,0,-3.5064243028,-0.2422780788,-1.7700819886 C,0,2.6500763282,-0.9681392948,1.0571012007 C,0,-5.2973741716,-1.1168518093,0.1718241836 C,0,-4.8378351793,-0.4524420679,-2.1142859365 C,0,-3.1342131701,2.6387333136,1.3822480381 C,0,2.4021825559,-1.3057433809,2.3645808684 C,0,-5.7122889773,-0.8866826104,-1.1310027098 C,0,3.9457557079,-0.5672576194,0.4911815423 C,0,-2.6834630847,3.7431978642,-0.3327982457 C,0,5.1187365153,-0.5645924725,1.2606313086 C,0,4.0197591972,-0.1750358658,-0.8531411307 C,0,6.328914489,-0.1799207413,0.7092100753 C,0,5.225051634,0.2112751466,-1.4162721931 C,0,6.3889397068,0.2114979281,-0.6360839947 C,0,7.6353630894,0.6087452318,-1.2095644202 H,0,-1.5276175803,-2.0101107854,1.0261460434 H,0,-0.3727997961,1.0311096768,1.1790995553 H,0,-1.846722389,0.3999064611,1.9508218533 H,0,-0.1472929849,-2.099234515,-1.7020127865 H,0,-1.7942316307,-2.67390768,-1.3667022251 H,0,-0.4045061347,-3.479797325,-0.6175806081 H,0,-1.0622535058,1.2401776338,-1.3134959571 H,0,-2.7994365876,0.0893439112,-2.5221548997 H,0,-5.9851545576,-1.4576834855,0.9364325221 H,0,-5.1960119841,-0.2856212294,-3.123837548 H,0,-3.5477164792,2.257727836,2.3057517401 H,0,3.0849469975,-1.3412122531,3.2014779979 H,0,-2.7037902217,4.5075163806,-1.0976207589 H,0,5.0936158081,-0.8695088705,2.3015090074 H,0,3.1136982578,-0.1772237746,-1.4484465329 H,0,7.2301159162,-0.182258365,1.3128916788 H,0,5.2714140025,0.5139897305,-2.4569988821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7471 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7107 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3504 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3392 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4043 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9766 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3495 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4481 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3409 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2983 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3764 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3228 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3235 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3525 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1626 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5599 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5458 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5334 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5296 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5046 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0944 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.09 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3963 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.093 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3846 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3912 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0842 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3729 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4696 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3865 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3857 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0841 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4028 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4023 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3844 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0849 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3853 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0841 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4024 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0847 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4012 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0848 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4284 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.5917 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.1107 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1858 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4873 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2851 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0557 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7576 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6399 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3565 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1421 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6782 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9832 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3477 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.2852 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2445 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.846 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.3042 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0201 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.9008 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.3131 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.3992 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4803 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5793 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6324 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4857 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.1998 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.0118 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.685 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3027 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.292 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6205 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0137 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8402 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6608 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.36 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5918 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.8484 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.5428 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3142 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0435 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.6423 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2664 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8196 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9123 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6246 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0058 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3695 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3789 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9277 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6934 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4074 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5577 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0348 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.404 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.838 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7565 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1345 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.704 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1615 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5439 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4544 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0017 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7688 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4705 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7607 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7091 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6357 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6546 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8625 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4204 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.7166 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9038 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7983 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2978 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8064 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2644 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.929 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7625 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.329 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9085 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9039 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.0084 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0877 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9911 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9904 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3861 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.9677 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.235 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7018 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.9864 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.8107 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 79.7406 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 177.8966 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.0131 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.4631 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.0604 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.9302 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 120.921 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -119.5555 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.5461 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.3103 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8857 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -177.9119 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 2.5128 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4206 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.924 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2373 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6605 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2908 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9882 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.4523 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.993 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4703 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.815 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.8655 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.3543 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.2787 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.4999 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.2801 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.087 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.2572 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.523 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.156 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.8699 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.5633 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.9403 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.5992 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.9676 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.4095 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.9194 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.3526 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.2704 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.3062 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.941 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.6289 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.1238 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.4309 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.8164 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5486 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9155 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.6008 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2551 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.2809 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.5956 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.6126 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9234 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.7619 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1784 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.4192 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.9324 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.47 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5922 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.8102 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0806 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9687 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6822 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2685 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9876 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4662 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2189 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3025 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8302 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1715 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1216 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8767 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0299 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9574 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4818 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4457 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0569 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.873 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9459 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0161 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.3735 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.6521 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 3.7418 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -176.2325 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9954 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0874 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0029 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9143 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9524 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1311 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.119 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.7975 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8254 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4457 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1492 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5798 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8599 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0475 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1152 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9774 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0813 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9518 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6521 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2183 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0139 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9341 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.92 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.028 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0226 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9776 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8483 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1067 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0561 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.989 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9957 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0407 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750529 -1.702343 2.567355 2 9 0 -3.564860 -1.123636 1.733712 3 9 0 -6.998856 -1.094762 -1.439056 4 8 0 -0.862908 0.286098 -1.253082 5 7 0 -2.130318 2.033815 0.730889 6 7 0 1.549481 -1.022088 0.232275 7 7 0 -1.827221 2.736080 -0.380947 8 7 0 -3.508321 3.733252 0.739058 9 7 0 8.649950 0.932206 -1.676151 10 6 0 -1.553553 -0.210358 -0.135644 11 6 0 -0.885177 -1.562760 0.261431 12 6 0 -1.430488 0.801099 1.026810 13 6 0 -3.029080 -0.453253 -0.475029 14 6 0 -0.803297 -2.512747 -0.934586 15 6 0 0.478636 -1.383537 0.871223 16 6 0 -3.962357 -0.893968 0.463690 17 6 0 -3.506424 -0.242278 -1.770082 18 6 0 2.650076 -0.968139 1.057101 19 6 0 -5.297374 -1.116852 0.171824 20 6 0 -4.837835 -0.452442 -2.114286 21 6 0 -3.134213 2.638733 1.382248 22 6 0 2.402183 -1.305743 2.364581 23 6 0 -5.712289 -0.886683 -1.131003 24 6 0 3.945756 -0.567258 0.491182 25 6 0 -2.683463 3.743198 -0.332798 26 6 0 5.118737 -0.564592 1.260631 27 6 0 4.019759 -0.175036 -0.853141 28 6 0 6.328914 -0.179921 0.709210 29 6 0 5.225052 0.211275 -1.416272 30 6 0 6.388940 0.211498 -0.636084 31 6 0 7.635363 0.608745 -1.209564 32 1 0 -1.527618 -2.010111 1.026146 33 1 0 -0.372800 1.031110 1.179100 34 1 0 -1.846722 0.399906 1.950822 35 1 0 -0.147293 -2.099235 -1.702013 36 1 0 -1.794232 -2.673908 -1.366702 37 1 0 -0.404506 -3.479797 -0.617581 38 1 0 -1.062254 1.240178 -1.313496 39 1 0 -2.799437 0.089344 -2.522155 40 1 0 -5.985155 -1.457683 0.936433 41 1 0 -5.196012 -0.285621 -3.123838 42 1 0 -3.547716 2.257728 2.305752 43 1 0 3.084947 -1.341212 3.201478 44 1 0 -2.703790 4.507516 -1.097621 45 1 0 5.093616 -0.869509 2.301509 46 1 0 3.113698 -0.177224 -1.448447 47 1 0 7.230116 -0.182258 1.312892 48 1 0 5.271414 0.513990 -2.456999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433108 0.000000 3 F 8.744911 4.675427 0.000000 4 O 4.599220 4.267181 6.292156 0.000000 5 N 5.062684 3.610133 6.180560 2.932062 0.000000 6 N 2.560014 5.331145 8.710494 3.120458 4.809167 7 N 5.919196 4.731657 6.522328 2.773613 1.349528 8 N 7.143260 4.958013 6.343322 4.780136 2.187931 9 N 9.346071 12.847382 15.781316 9.544156 11.100521 10 C 3.852405 2.893773 5.668543 1.404324 2.473834 11 C 2.830602 3.088873 6.362999 2.390089 3.834856 12 C 3.660237 2.959705 6.378206 2.405261 1.448075 13 C 5.010167 2.369601 4.135215 2.417500 2.906462 14 C 3.915957 4.083585 6.375745 2.817539 5.020559 15 C 1.747120 4.142619 7.831581 3.016636 4.301700 16 C 5.224000 1.350447 3.589023 3.734494 3.464055 17 C 6.250345 3.613416 3.610179 2.744931 3.650908 18 C 2.535390 6.253592 9.967384 4.387610 5.654230 19 C 6.531348 2.332626 2.343174 4.864475 4.502166 20 C 7.396610 4.108291 2.353407 4.133662 4.648349 21 C 5.944800 3.803210 6.069120 4.199843 1.340895 22 C 1.710663 6.003062 10.143555 5.126623 5.862181 23 C 7.490739 3.588062 1.339197 4.990673 4.982616 24 C 3.975976 7.633006 11.126033 5.185935 6.613752 25 C 7.060957 5.360354 6.576647 4.014085 2.087915 26 C 4.699280 8.714424 12.425999 6.543891 7.718882 27 C 4.971954 8.069578 11.072447 4.920675 6.723959 28 C 6.073619 9.991345 13.530760 7.469276 8.744124 29 C 6.289084 9.432228 12.293502 6.090606 7.876130 30 C 6.761396 10.318752 13.475317 7.278430 8.818572 31 C 8.185792 11.709356 14.734822 8.504505 10.058067 32 H 2.767671 2.331704 6.070382 3.302922 4.099239 33 H 3.265101 3.890986 7.434964 2.590513 2.072482 34 H 3.397835 2.306581 6.345848 3.353482 2.058718 35 H 4.380766 4.943254 6.929793 2.530505 5.189750 36 H 4.785034 3.892433 5.439398 3.105142 5.164833 37 H 3.825868 4.589979 7.060359 3.846552 5.932682 38 H 5.196693 4.597404 6.380514 0.976553 2.439290 39 H 6.458755 4.491057 4.495591 2.323661 3.848504 40 H 6.934638 2.570033 2.608112 5.837136 5.205053 41 H 8.352133 5.192178 2.596815 4.754196 5.444004 42 H 5.850258 3.429452 6.096978 4.874507 2.130574 43 H 2.445819 6.813341 11.103080 6.170641 6.685328 44 H 7.995419 6.361428 7.067510 4.607970 3.129140 45 H 4.430202 8.680794 12.659797 7.032121 7.942377 46 H 4.902777 7.458215 10.154099 4.008271 6.094088 47 H 6.772693 10.844113 14.521347 8.502977 9.636775 48 H 7.112993 9.915826 12.417078 6.255498 8.201106 6 7 8 9 10 6 N 0.000000 7 N 5.089400 0.000000 8 N 6.960708 2.252745 0.000000 9 N 7.607760 10.709931 12.708369 0.000000 10 C 3.228481 2.969271 4.487570 10.382200 0.000000 11 C 2.494141 4.447485 5.929313 10.044786 1.559931 12 C 3.582669 2.425558 3.605234 10.437357 1.545798 13 C 4.667663 3.409570 4.385260 11.822095 1.533415 14 C 3.019800 5.376348 7.009332 10.088681 2.549938 15 C 1.298310 4.884275 6.488052 8.866913 2.553413 16 C 5.518182 4.295285 4.657589 12.922234 2.574658 17 C 5.493607 3.690534 4.701130 12.213340 2.546785 18 C 1.376430 5.986269 7.754359 6.861520 4.434791 19 C 6.847778 5.214653 5.200574 14.217647 3.864255 20 C 6.828518 4.715394 5.237290 13.565749 3.841892 21 C 6.054837 2.196944 1.323488 12.293598 3.594413 22 C 2.313934 6.462361 7.935228 7.769847 4.806125 23 C 7.389869 5.364769 5.449623 14.487217 4.329346 24 C 2.452761 6.708197 8.609244 5.392139 5.546412 25 C 6.398834 1.322783 1.352540 11.753830 4.116573 26 C 3.742513 7.863558 9.652441 4.830586 6.826017 27 C 2.828056 6.548644 8.630284 4.831355 5.619418 28 C 4.876443 8.730065 10.587021 3.509128 7.927673 29 C 4.212922 7.561817 9.660309 3.509588 6.911386 30 C 5.069136 8.599064 10.594788 2.591009 7.969416 31 C 6.463472 9.734097 11.736327 1.162633 9.287648 32 H 3.327906 4.959436 6.082090 10.933550 2.142321 33 H 2.967704 2.730570 4.162535 9.464262 2.159623 34 H 4.063210 3.300793 3.916691 11.118381 2.193562 35 H 2.789400 5.286553 7.160533 9.304933 2.828238 36 H 4.057789 5.499161 6.958737 11.053540 2.764508 37 H 3.252792 6.381007 7.968827 10.127661 3.498829 38 H 3.785289 1.921600 4.051128 9.723850 1.932036 39 H 5.266427 3.540507 4.941264 11.511498 2.708778 40 H 7.579995 6.050749 5.754952 15.057339 4.726972 41 H 7.570175 5.291775 5.824225 13.974604 4.711950 42 H 6.406085 3.226031 2.152499 12.899443 4.003567 43 H 3.357925 7.320347 8.676686 7.741379 5.825023 44 H 7.101793 2.102375 2.149452 11.917423 4.950433 45 H 4.106811 8.251898 9.880282 5.631649 7.110489 46 H 2.446507 5.834344 7.995507 5.650908 4.848482 47 H 5.843172 9.665461 11.444410 3.491753 8.902353 48 H 4.841953 7.722583 9.882417 3.492726 7.245243 11 12 13 14 15 11 C 0.000000 12 C 2.543816 0.000000 13 C 2.523826 2.526740 0.000000 14 C 1.529587 3.901540 3.067053 0.000000 15 C 1.504644 2.905442 3.870645 2.485842 0.000000 16 C 3.155508 3.098502 1.395145 3.815138 4.486444 17 C 3.569546 3.636035 1.396256 3.627668 4.915248 18 C 3.672150 4.447710 5.904689 4.275327 2.218617 19 C 4.435577 4.400266 2.450294 4.834190 5.824309 20 C 4.743453 4.800819 2.441057 4.681244 6.168068 21 C 4.895604 2.530991 3.608450 6.110535 5.430698 22 C 3.911014 4.573596 6.187789 4.755676 2.436432 23 C 5.069217 5.083166 2.796028 5.175023 6.525590 24 C 4.937785 5.573446 7.042364 5.326466 3.582131 25 C 5.633838 3.474828 4.213061 6.560031 6.142633 26 C 6.167797 6.694186 8.331376 6.609445 4.727879 27 C 5.217897 5.847414 7.064454 5.360354 4.119886 28 C 7.359067 7.827618 9.436588 7.681965 5.975006 29 C 6.580029 7.114264 8.334160 6.632745 5.504954 30 C 7.540975 8.016003 9.442824 7.696680 6.304586 31 C 8.915092 9.339595 10.742334 9.001684 7.714766 32 H 1.094368 2.812887 2.632816 2.149826 2.107522 33 H 2.798715 1.093070 3.463423 4.148724 2.578807 34 H 2.762367 1.089956 2.830301 4.230586 3.123058 35 H 2.165038 4.183897 3.538282 1.090999 2.743274 36 H 2.170679 4.235195 2.692812 1.093000 3.440827 37 H 2.163039 4.699227 4.008575 1.093030 2.718600 38 H 3.219971 2.409444 2.727479 3.780882 3.745826 39 H 3.760610 3.869854 2.130228 3.643600 4.942686 40 H 5.145526 5.084806 3.426292 5.609413 6.464545 41 H 5.628004 5.708591 3.426351 5.389699 7.026205 42 H 5.085714 2.870560 3.918054 6.386631 5.614997 43 H 4.945184 5.450489 7.189333 5.796375 3.496389 44 H 6.480944 4.457806 5.010257 7.274788 6.979161 45 H 6.355193 6.854175 8.594220 6.924314 4.858805 46 H 4.564471 5.266274 6.225549 4.589289 3.712090 47 H 8.298755 8.720946 10.417351 8.661296 6.871726 48 H 7.043179 7.558760 8.588479 6.955644 6.135828 16 17 18 19 20 16 C 0.000000 17 C 2.371141 0.000000 18 C 6.639421 6.813394 0.000000 19 C 1.384606 2.782693 7.997987 0.000000 20 C 2.758145 1.391151 8.148157 2.424648 0.000000 21 C 3.742933 4.286718 6.824460 4.499868 4.968243 22 C 6.655097 7.289584 1.372928 8.007936 8.556064 23 C 2.367564 2.385271 8.644281 1.386539 1.385670 24 C 7.914907 7.794480 1.469611 9.264960 9.162593 25 C 4.875784 4.315909 7.250873 5.541413 5.041668 26 C 9.121944 9.147814 2.509693 10.487414 10.513609 27 C 8.121890 7.582133 2.480740 9.420538 8.951224 28 C 10.318935 10.143208 3.778382 11.676353 11.521402 29 C 9.442685 8.750404 3.760198 10.724151 10.108879 30 C 10.468090 9.970461 4.270541 11.789282 11.343120 31 C 11.813765 11.188291 5.698897 13.120275 12.550909 32 H 2.736803 3.854841 4.305786 3.967221 4.821430 33 H 4.135536 4.487626 3.626246 5.466240 5.743157 34 H 2.891640 4.124577 4.784505 4.168019 5.118433 35 H 4.549467 3.838839 4.088687 5.567735 4.988294 36 H 3.349521 3.001190 5.341942 4.130798 3.841525 37 H 4.529235 4.629437 4.294585 5.490613 5.573097 38 H 4.015416 2.894843 4.927249 5.069321 4.214409 39 H 3.351799 1.084167 6.605039 3.866798 2.148245 40 H 2.152433 3.866075 8.649938 1.083436 3.410826 41 H 3.842179 2.165465 8.916680 3.400383 1.084119 42 H 3.674004 4.781648 7.097745 4.359213 5.342861 43 H 7.573639 8.328880 2.219605 8.915854 9.582157 44 H 5.761746 4.863843 7.955471 6.322316 5.494447 45 H 9.240608 9.535825 2.743932 10.609873 10.876898 46 H 7.364818 6.628250 2.668007 8.617094 7.984107 47 H 11.247183 11.170570 4.654009 12.614020 12.548067 48 H 9.786486 8.837095 4.627852 11.012249 10.161120 21 22 23 24 25 21 C 0.000000 22 C 6.868446 0.000000 23 C 5.038994 8.845302 0.000000 24 C 7.822937 2.537243 9.798538 0.000000 25 C 2.089115 7.657118 5.589876 7.950189 0.000000 26 C 8.853658 3.024512 11.096611 1.402834 9.053750 27 C 8.005847 3.774757 9.761988 1.402326 7.781806 28 C 9.896897 4.407602 12.201495 2.424255 9.884310 29 C 9.143390 4.956287 10.996013 2.425096 8.728860 30 C 10.032725 5.215385 12.161031 2.801131 9.740297 31 C 11.261533 6.620118 13.431392 4.229506 10.819967 32 H 4.931502 4.210804 4.840130 5.685581 6.023559 33 H 3.201738 3.816644 6.125736 4.655956 3.870455 34 H 2.644476 4.597133 5.108381 6.051344 4.134326 35 H 6.393958 4.864837 5.724117 4.889796 6.514670 36 H 6.129962 5.779640 4.312876 6.390396 6.560407 37 H 6.991926 4.636518 5.929621 5.351357 7.579341 38 H 3.676413 5.657940 5.116607 5.621729 3.139299 39 H 4.675021 7.272090 3.372335 7.416801 4.261148 40 H 5.010713 8.509413 2.162125 9.980686 6.289776 41 H 5.753927 9.428465 2.144576 9.834612 5.507648 42 H 1.081207 6.935639 5.136533 8.211293 3.148889 43 H 7.604441 1.080658 9.816738 2.947152 8.462676 44 H 3.134863 8.476543 6.176533 8.514346 1.081457 45 H 8.991661 2.727286 11.337990 2.164769 9.418046 46 H 7.414772 4.039677 8.860144 2.146300 7.086710 47 H 10.741607 5.067268 13.189946 3.407412 10.788723 48 H 9.482031 5.898436 11.151766 3.408553 8.844212 26 27 28 29 30 26 C 0.000000 27 C 2.414030 0.000000 28 C 1.384402 2.788039 0.000000 29 C 2.789101 1.385310 2.426772 0.000000 30 C 2.411071 2.410298 1.402365 1.401188 0.000000 31 C 3.716450 3.716711 2.451632 2.451594 1.428375 32 H 6.805772 6.137802 8.073112 7.516549 8.388709 33 H 5.719256 4.987922 6.826446 6.224470 7.048956 34 H 7.065709 6.527509 8.289683 7.834723 8.634449 35 H 6.234056 4.667703 7.172100 5.855099 7.014130 36 H 7.690333 6.349063 8.747279 7.589274 8.707678 37 H 6.521680 5.527301 7.615019 6.778927 7.731553 38 H 6.934549 5.295433 7.793419 6.371767 7.552308 39 H 8.799691 7.025449 9.687157 8.101250 9.380749 40 H 11.144466 10.244318 12.382270 11.575378 12.584800 41 H 11.211397 9.492035 12.146084 10.571719 11.859475 42 H 9.174158 8.553574 10.297520 9.746943 10.563077 43 H 2.916560 4.321317 4.252449 5.321079 5.296618 44 H 9.616630 8.197084 10.335689 9.023622 10.067101 45 H 1.084911 3.404009 2.130002 3.873921 3.387609 46 H 3.392541 1.084131 3.872093 2.147040 3.396799 47 H 2.146354 3.872743 1.084712 3.409324 2.158964 48 H 3.873942 2.147965 3.409501 1.084849 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.788617 0.000000 33 H 8.367483 3.256689 0.000000 34 H 9.997080 2.600968 1.779444 0.000000 35 H 8.255022 3.058773 4.260366 4.740988 0.000000 36 H 9.985878 2.497485 4.714735 4.522948 1.776257 37 H 9.039144 2.474509 4.855651 4.871220 1.774290 38 H 8.721126 4.031732 2.594627 3.460812 3.484217 39 H 10.529849 4.314588 4.524906 4.583845 3.535021 40 H 13.942522 4.492534 6.144225 4.648252 6.438448 41 H 13.004173 5.801150 6.596395 6.118812 5.549806 42 H 11.837984 4.892099 3.585252 2.543788 6.827018 43 H 6.630680 5.143466 4.655528 5.377453 5.921672 44 H 11.050386 6.955087 4.764701 5.186524 7.109861 45 H 4.579667 6.838732 5.895240 7.064184 6.708766 46 H 4.595679 5.570000 4.529872 6.041016 3.793743 47 H 2.674453 8.951043 7.700292 9.117832 8.196988 48 H 2.674570 8.045509 6.733927 8.373157 6.063112 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982297 4.816128 0.000000 39 H 3.159283 4.701262 2.408958 0.000000 40 H 4.934315 6.135759 6.047775 4.950143 0.000000 41 H 4.512599 6.280335 4.763755 2.499239 4.299101 42 H 6.393955 7.165531 4.506871 5.345137 4.649776 43 H 6.815477 5.597771 6.651905 8.332613 9.349371 44 H 7.243794 8.325523 3.662888 4.643134 7.105514 45 H 8.009624 6.750114 7.444042 9.299861 11.178038 46 H 5.507076 4.896437 4.412008 6.015735 9.492963 47 H 9.737936 8.537443 8.813888 10.741195 13.282011 48 H 7.827821 7.179823 6.476905 8.082277 11.921124 41 42 43 44 45 41 H 0.000000 42 H 6.218194 0.000000 43 H 10.473689 7.599139 0.000000 44 H 5.769826 4.166138 9.284361 0.000000 45 H 11.646963 9.189791 2.251044 10.063102 0.000000 46 H 8.477616 8.024802 4.793485 7.477502 4.296685 47 H 13.194844 11.095088 4.700251 11.246646 2.452409 48 H 10.519081 10.173568 6.343562 9.022197 4.958738 46 47 48 46 H 0.000000 47 H 4.956804 0.000000 48 H 2.480059 4.305038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758351 0.0624462 0.0596501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8014632179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-86860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 717. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043652 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13564052D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.14D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.67D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.28D-01 1.63D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 3.98D-03 7.51D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.81D-06 2.42D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.72D-08 1.33D-05. 46 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.36D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.67D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 904 with 147 vectors. Isotropic polarizability for W= 0.000000 365.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08504 -24.81538 -24.80528 -19.22960 -14.50669 Alpha occ. eigenvalues -- -14.44232 -14.41134 -14.40844 -14.40425 -10.33970 Alpha occ. eigenvalues -- -10.33580 -10.32523 -10.31573 -10.31274 -10.29500 Alpha occ. eigenvalues -- -10.29298 -10.28889 -10.28881 -10.28838 -10.27995 Alpha occ. eigenvalues -- -10.27466 -10.26785 -10.26683 -10.26596 -10.26183 Alpha occ. eigenvalues -- -10.25912 -10.25813 -10.25640 -10.25476 -10.25105 Alpha occ. eigenvalues -- -10.22740 -8.05362 -5.99054 -5.98693 -5.98438 Alpha occ. eigenvalues -- -1.27252 -1.26583 -1.13172 -1.06910 -1.00919 Alpha occ. eigenvalues -- -0.94761 -0.94232 -0.90797 -0.90688 -0.88441 Alpha occ. eigenvalues -- -0.85359 -0.83605 -0.82567 -0.79805 -0.79162 Alpha occ. eigenvalues -- -0.78996 -0.77106 -0.75379 -0.69660 -0.68094 Alpha occ. eigenvalues -- -0.66283 -0.66149 -0.65946 -0.64798 -0.62880 Alpha occ. eigenvalues -- -0.62176 -0.60954 -0.58734 -0.58005 -0.56719 Alpha occ. eigenvalues -- -0.56190 -0.55691 -0.53982 -0.53637 -0.51725 Alpha occ. eigenvalues -- -0.51373 -0.50418 -0.49681 -0.49309 -0.48654 Alpha occ. eigenvalues -- -0.48308 -0.47515 -0.46665 -0.46389 -0.45802 Alpha occ. eigenvalues -- -0.45452 -0.45132 -0.44878 -0.44643 -0.44127 Alpha occ. eigenvalues -- -0.43036 -0.41985 -0.41837 -0.40722 -0.40470 Alpha occ. eigenvalues -- -0.39260 -0.39059 -0.38652 -0.38196 -0.37846 Alpha occ. eigenvalues -- -0.37609 -0.37480 -0.37274 -0.36839 -0.36059 Alpha occ. eigenvalues -- -0.35047 -0.34057 -0.31926 -0.31249 -0.30871 Alpha occ. eigenvalues -- -0.30497 -0.29716 -0.29050 -0.28632 -0.28425 Alpha occ. eigenvalues -- -0.27619 -0.26156 -0.24085 Alpha virt. eigenvalues -- -0.06339 -0.02825 -0.01337 -0.01138 -0.00274 Alpha virt. eigenvalues -- 0.00155 0.01781 0.03586 0.04018 0.04734 Alpha virt. eigenvalues -- 0.08676 0.09201 0.10491 0.11146 0.11278 Alpha virt. eigenvalues -- 0.12826 0.13284 0.13477 0.14335 0.15079 Alpha virt. eigenvalues -- 0.15300 0.15577 0.16005 0.16191 0.17203 Alpha virt. eigenvalues -- 0.17632 0.17988 0.18138 0.18780 0.18943 Alpha virt. eigenvalues -- 0.19402 0.20417 0.20656 0.21316 0.21832 Alpha virt. eigenvalues -- 0.22245 0.22621 0.23292 0.24132 0.24849 Alpha virt. eigenvalues -- 0.25552 0.25953 0.26595 0.27359 0.27991 Alpha virt. eigenvalues -- 0.29445 0.30580 0.30693 0.31358 0.32767 Alpha virt. eigenvalues -- 0.33602 0.33958 0.34952 0.35929 0.37310 Alpha virt. eigenvalues -- 0.38193 0.38831 0.39515 0.40777 0.41070 Alpha virt. eigenvalues -- 0.44050 0.44347 0.45457 0.45895 0.48859 Alpha virt. eigenvalues -- 0.49427 0.50661 0.50990 0.51596 0.52499 Alpha virt. eigenvalues -- 0.52652 0.53265 0.53374 0.54005 0.54715 Alpha virt. eigenvalues -- 0.54914 0.55154 0.55490 0.55695 0.56925 Alpha virt. eigenvalues -- 0.57659 0.58089 0.58233 0.59044 0.59144 Alpha virt. eigenvalues -- 0.59569 0.59812 0.60027 0.60478 0.60932 Alpha virt. eigenvalues -- 0.61525 0.61853 0.62668 0.62852 0.63616 Alpha virt. eigenvalues -- 0.64371 0.65541 0.65810 0.66322 0.66405 Alpha virt. eigenvalues -- 0.66568 0.66841 0.67217 0.67322 0.68493 Alpha virt. eigenvalues -- 0.69380 0.70761 0.71870 0.72121 0.73362 Alpha virt. eigenvalues -- 0.73546 0.74566 0.75283 0.75514 0.76610 Alpha virt. eigenvalues -- 0.77616 0.78239 0.79002 0.79207 0.79757 Alpha virt. eigenvalues -- 0.79947 0.80649 0.80798 0.81474 0.81612 Alpha virt. eigenvalues -- 0.82678 0.82933 0.83445 0.83784 0.84511 Alpha virt. eigenvalues -- 0.84764 0.85054 0.85378 0.86494 0.87070 Alpha virt. eigenvalues -- 0.87774 0.87894 0.88610 0.88804 0.89393 Alpha virt. eigenvalues -- 0.89812 0.90549 0.91073 0.91407 0.92320 Alpha virt. eigenvalues -- 0.93295 0.94165 0.94871 0.95858 0.96191 Alpha virt. eigenvalues -- 0.96394 0.96833 0.98335 0.98829 0.99585 Alpha virt. eigenvalues -- 1.00218 1.00641 1.01258 1.02563 1.03551 Alpha virt. eigenvalues -- 1.04618 1.05737 1.06174 1.08042 1.10107 Alpha virt. eigenvalues -- 1.11131 1.12616 1.13552 1.14351 1.14823 Alpha virt. eigenvalues -- 1.15800 1.16545 1.17424 1.17917 1.18594 Alpha virt. eigenvalues -- 1.19380 1.19938 1.21891 1.22701 1.22912 Alpha virt. eigenvalues -- 1.23614 1.24023 1.26035 1.26692 1.28598 Alpha virt. eigenvalues -- 1.28965 1.29392 1.30948 1.31454 1.31970 Alpha virt. eigenvalues -- 1.33380 1.34014 1.34795 1.35694 1.36613 Alpha virt. eigenvalues -- 1.37093 1.37728 1.37887 1.38307 1.38404 Alpha virt. eigenvalues -- 1.38906 1.39730 1.40044 1.40789 1.42136 Alpha virt. eigenvalues -- 1.43582 1.43793 1.44248 1.45207 1.46110 Alpha virt. eigenvalues -- 1.47430 1.48180 1.49246 1.50122 1.50611 Alpha virt. eigenvalues -- 1.52201 1.52588 1.52640 1.53987 1.54994 Alpha virt. eigenvalues -- 1.57667 1.59113 1.60827 1.63227 1.63951 Alpha virt. eigenvalues -- 1.65361 1.66595 1.68665 1.69529 1.71226 Alpha virt. eigenvalues -- 1.72667 1.74243 1.75602 1.75810 1.76270 Alpha virt. eigenvalues -- 1.77097 1.77645 1.77928 1.78856 1.80553 Alpha virt. eigenvalues -- 1.80941 1.81197 1.81764 1.82199 1.82462 Alpha virt. eigenvalues -- 1.82736 1.83837 1.85580 1.86373 1.86963 Alpha virt. eigenvalues -- 1.87915 1.89120 1.90144 1.90820 1.91820 Alpha virt. eigenvalues -- 1.92293 1.92746 1.93321 1.93785 1.94079 Alpha virt. eigenvalues -- 1.94190 1.94898 1.95994 1.96621 1.97278 Alpha virt. eigenvalues -- 1.97452 1.98549 1.98836 1.99038 2.00949 Alpha virt. eigenvalues -- 2.01389 2.01723 2.03649 2.04610 2.06022 Alpha virt. eigenvalues -- 2.06025 2.06930 2.07067 2.07328 2.09145 Alpha virt. eigenvalues -- 2.09197 2.10649 2.11517 2.12259 2.13150 Alpha virt. eigenvalues -- 2.13374 2.13777 2.15268 2.16110 2.17192 Alpha virt. eigenvalues -- 2.18444 2.19284 2.20935 2.22302 2.23076 Alpha virt. eigenvalues -- 2.23791 2.24981 2.25456 2.26792 2.26965 Alpha virt. eigenvalues -- 2.27620 2.28246 2.28782 2.29347 2.30429 Alpha virt. eigenvalues -- 2.30854 2.31847 2.31930 2.33002 2.34214 Alpha virt. eigenvalues -- 2.35634 2.36068 2.36945 2.37995 2.38968 Alpha virt. eigenvalues -- 2.39656 2.40833 2.40924 2.41797 2.42195 Alpha virt. eigenvalues -- 2.43016 2.44787 2.46218 2.46646 2.47848 Alpha virt. eigenvalues -- 2.48818 2.49912 2.50117 2.50942 2.51170 Alpha virt. eigenvalues -- 2.51813 2.53671 2.54716 2.55253 2.56740 Alpha virt. eigenvalues -- 2.57961 2.58155 2.58813 2.59368 2.59740 Alpha virt. eigenvalues -- 2.60110 2.60235 2.61234 2.62125 2.62297 Alpha virt. eigenvalues -- 2.62617 2.65084 2.65671 2.66800 2.67243 Alpha virt. eigenvalues -- 2.68708 2.69447 2.69781 2.70059 2.71189 Alpha virt. eigenvalues -- 2.72943 2.74079 2.76149 2.77041 2.77350 Alpha virt. eigenvalues -- 2.78402 2.79582 2.80581 2.81549 2.83458 Alpha virt. eigenvalues -- 2.84400 2.84584 2.85442 2.88088 2.90001 Alpha virt. eigenvalues -- 2.91115 2.92586 2.92757 2.95216 2.95534 Alpha virt. eigenvalues -- 2.97841 2.99390 3.02748 3.05650 3.06565 Alpha virt. eigenvalues -- 3.06981 3.08376 3.10266 3.11972 3.14348 Alpha virt. eigenvalues -- 3.15351 3.19652 3.20288 3.20967 3.21346 Alpha virt. eigenvalues -- 3.25491 3.27283 3.28141 3.32351 3.33484 Alpha virt. eigenvalues -- 3.37419 3.38039 3.40669 3.42008 3.47283 Alpha virt. eigenvalues -- 3.48575 3.49374 3.49754 3.51679 3.53763 Alpha virt. eigenvalues -- 3.56058 3.57896 3.58905 3.80025 3.81375 Alpha virt. eigenvalues -- 3.85657 3.98772 4.04687 4.07845 4.09482 Alpha virt. eigenvalues -- 4.10540 4.12151 4.16147 4.16837 4.17611 Alpha virt. eigenvalues -- 4.19509 4.20847 4.24602 4.30619 4.34148 Alpha virt. eigenvalues -- 4.38204 4.39122 4.43482 4.44718 4.45238 Alpha virt. eigenvalues -- 4.45999 4.50422 4.54776 4.61403 4.66057 Alpha virt. eigenvalues -- 4.66334 4.78003 4.88958 4.93096 5.33617 Alpha virt. eigenvalues -- 5.73698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327614 -0.000069 -0.000000 0.000013 0.000018 -0.083825 2 F -0.000069 9.099949 -0.000001 0.000014 -0.000438 -0.000001 3 F -0.000000 -0.000001 9.085389 0.000000 -0.000000 -0.000000 4 O 0.000013 0.000014 0.000000 8.233128 -0.005564 0.003531 5 N 0.000018 -0.000438 -0.000000 -0.005564 6.768718 0.000007 6 N -0.083825 -0.000001 -0.000000 0.003531 0.000007 6.899061 7 N -0.000001 -0.000003 -0.000000 -0.019316 0.258793 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075707 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002027 0.001041 0.000000 0.225065 -0.036757 -0.003331 11 C -0.065041 -0.006697 -0.000000 -0.064985 0.003817 -0.063655 12 C 0.002573 -0.003754 -0.000000 -0.044626 0.226550 -0.003309 13 C -0.000207 -0.059522 0.000020 -0.056157 -0.009739 0.000022 14 C 0.003289 0.000092 -0.000000 -0.003169 -0.000084 -0.006277 15 C 0.297577 -0.000002 0.000000 -0.003334 0.000318 0.440771 16 C -0.000061 0.273209 0.003385 0.003084 -0.000193 -0.000001 17 C 0.000004 0.002978 0.003275 -0.007580 0.001071 0.000002 18 C -0.089399 0.000000 -0.000000 0.000322 -0.000004 0.433162 19 C -0.000001 -0.036976 -0.037319 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000018 -0.041245 0.000951 -0.000002 0.000000 21 C -0.000001 0.000041 0.000000 -0.000234 0.385294 -0.000000 22 C 0.319942 0.000000 0.000000 -0.000010 -0.000000 -0.113186 23 C -0.000000 0.002570 0.286815 -0.000016 0.000015 0.000000 24 C 0.003021 0.000000 -0.000000 0.000013 -0.000000 -0.066946 25 C 0.000000 -0.000000 0.000000 0.000297 -0.110153 -0.000000 26 C 0.000265 0.000000 0.000000 0.000000 0.000000 0.004828 27 C 0.000154 -0.000000 0.000000 -0.000057 0.000000 -0.008618 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000797 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001007 0.014345 0.000000 0.003175 -0.000011 0.003716 33 H -0.001712 0.000145 0.000000 -0.000394 -0.037375 0.001820 34 H 0.001326 0.012466 0.000000 0.003453 -0.033466 0.000141 35 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-0.000000 -0.000000 36 H -0.026413 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.552177 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343025 -0.000163 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000163 0.518106 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.504347 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004260 -0.000106 0.518085 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.462642 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000095 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028797 0.000000 -0.000026 0.000125 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000249 -0.000000 -0.000000 5 N 0.000000 0.004936 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003862 -0.000000 0.000016 0.017504 0.000001 -0.000003 7 N 0.000000 -0.046974 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039812 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000521 0.000512 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000008 -0.000000 -0.000000 15 C 0.002461 -0.000000 0.000000 -0.000430 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 0.000000 0.000000 18 C -0.005095 0.000000 -0.010293 -0.010664 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005888 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364063 -0.000000 0.004397 0.000675 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005800 0.000000 -0.033905 -0.040776 0.002640 0.002868 25 C 0.000000 0.405217 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002366 -0.000000 0.375100 0.004423 -0.027118 0.000452 27 C -0.000186 0.000000 0.004444 0.377074 0.000524 -0.027409 28 C 0.000081 0.000000 -0.031901 0.000418 0.380701 0.003780 29 C 0.000002 -0.000000 0.000482 -0.033512 0.003697 0.381368 30 C 0.000000 -0.000000 0.003434 0.003621 -0.039342 -0.040284 31 C 0.000000 0.000000 -0.000196 -0.000180 -0.005088 -0.005252 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000013 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000189 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459156 -0.000000 0.002368 -0.000009 -0.000001 0.000000 44 H -0.000000 0.493261 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002368 -0.000000 0.528724 -0.000129 -0.004169 0.000014 46 H -0.000009 -0.000000 -0.000129 0.516906 0.000014 -0.004173 47 H -0.000001 0.000000 -0.004169 0.000014 0.512616 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004173 -0.000128 0.514136 Mulliken charges: 1 1 S 0.315083 2 F -0.299222 3 F -0.297740 4 O -0.582536 5 N -0.290605 6 N -0.467170 7 N -0.327725 8 N -0.517088 9 N -0.533182 10 C 0.213507 11 C -0.153033 12 C -0.112678 13 C -0.017053 14 C -0.383599 15 C 0.031909 16 C 0.342753 17 C -0.152316 18 C 0.254978 19 C -0.242575 20 C -0.193619 21 C 0.278952 22 C -0.395098 23 C 0.361438 24 C 0.047245 25 C 0.209299 26 C -0.157234 27 C -0.147403 28 C -0.117592 29 C -0.111042 30 C 0.029295 31 C 0.278432 32 H 0.165944 33 H 0.199211 34 H 0.185620 35 H 0.162222 36 H 0.146071 37 H 0.147510 38 H 0.351479 39 H 0.163766 40 H 0.181336 41 H 0.168124 42 H 0.201131 43 H 0.205566 44 H 0.177719 45 H 0.161640 46 H 0.168714 47 H 0.175290 48 H 0.174275 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315083 2 F -0.299222 3 F -0.297740 4 O -0.231057 5 N -0.290605 6 N -0.467170 7 N -0.327725 8 N -0.517088 9 N -0.533182 10 C 0.213507 11 C 0.012911 12 C 0.272153 13 C -0.017053 14 C 0.072204 15 C 0.031909 16 C 0.342753 17 C 0.011450 18 C 0.254978 19 C -0.061239 20 C -0.025495 21 C 0.480083 22 C -0.189532 23 C 0.361438 24 C 0.047245 25 C 0.387018 26 C 0.004406 27 C 0.021312 28 C 0.057698 29 C 0.063233 30 C 0.029295 31 C 0.278432 APT charges: 1 1 S -0.202193 2 F -0.662643 3 F -0.707368 4 O -0.907883 5 N -0.325415 6 N -0.672179 7 N -0.440510 8 N -0.632207 9 N -0.630713 10 C 0.702106 11 C 0.048223 12 C 0.288092 13 C -0.270571 14 C -0.018117 15 C 0.495875 16 C 0.742704 17 C 0.044377 18 C 0.088089 19 C -0.286716 20 C -0.224319 21 C 0.400472 22 C -0.048418 23 C 0.851203 24 C 0.414122 25 C 0.326181 26 C -0.234812 27 C -0.262187 28 C 0.085090 29 C 0.115254 30 C -0.195883 31 C 0.544276 32 H 0.012455 33 H -0.008385 34 H 0.065330 35 H 0.039260 36 H -0.000980 37 H -0.008777 38 H 0.517709 39 H 0.117675 40 H 0.112446 41 H 0.079031 42 H 0.121416 43 H 0.134027 44 H 0.083044 45 H 0.065044 46 H 0.112825 47 H 0.068034 48 H 0.065912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.202193 2 F -0.662643 3 F -0.707368 4 O -0.390173 5 N -0.325415 6 N -0.672179 7 N -0.440510 8 N -0.632207 9 N -0.630713 10 C 0.702106 11 C 0.060679 12 C 0.345037 13 C -0.270571 14 C 0.011386 15 C 0.495875 16 C 0.742704 17 C 0.162052 18 C 0.088089 19 C -0.174269 20 C -0.145289 21 C 0.521888 22 C 0.085610 23 C 0.851203 24 C 0.414122 25 C 0.409225 26 C -0.169768 27 C -0.149361 28 C 0.153125 29 C 0.181166 30 C -0.195883 31 C 0.544276 Electronic spatial extent (au): = 17406.5109 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3967 Y= -3.2958 Z= 5.5205 Tot= 8.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0017 YY= -190.2957 ZZ= -164.9741 XY= -4.4540 XZ= 26.0145 YZ= -6.2043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9112 YY= 11.7948 ZZ= 37.1164 XY= -4.4540 XZ= 26.0145 YZ= -6.2043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -625.7906 YYY= 10.1084 ZZZ= -34.9474 XYY= 11.4364 XXY= -138.3704 XXZ= 229.8558 XZZ= -27.6130 YZZ= 15.0169 YYZ= -36.6534 XYZ= 25.3651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25609.3579 YYYY= -2967.0794 ZZZZ= -1932.2116 XXXY= -638.1769 XXXZ= 1701.4673 YYYX= 380.8575 YYYZ= 22.8222 ZZZX= 50.7977 ZZZY= 132.1895 XXYY= -3886.5138 XXZZ= -3372.5511 YYZZ= -810.7969 XXYZ= 80.6820 YYXZ= 61.3239 ZZXY= -42.6571 N-N= 3.094801463218D+03 E-N=-1.038926389748D+04 KE= 1.781206583877D+03 Exact polarizability: 495.223 46.736 232.630 -39.638 -61.666 370.053 Approx polarizability: 539.342 51.975 266.279 -51.643 -79.901 468.752 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5176 -2.7068 -0.0020 -0.0019 -0.0006 2.7620 Low frequencies --- 6.0904 10.7321 22.3599 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1390.1623902 595.7388439 206.1738470 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -0.5316 10.3905 22.2647 Red. masses -- 3.7267 9.4736 7.9515 Frc consts -- 0.0000 0.0006 0.0023 IR Inten -- 0.0191 0.6504 0.4110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.02 0.02 0.19 0.05 -0.03 0.02 -0.10 2 9 0.01 -0.02 -0.01 -0.04 -0.07 -0.04 0.10 0.01 0.02 3 9 -0.00 0.01 0.00 0.07 -0.10 -0.16 -0.07 -0.07 0.22 4 8 -0.01 0.02 -0.00 0.01 0.11 0.09 -0.08 0.05 -0.12 5 7 -0.01 -0.00 0.02 -0.12 0.01 0.10 -0.03 0.02 -0.05 6 7 0.00 0.01 -0.01 0.03 0.04 0.01 0.03 0.06 -0.07 7 7 -0.01 0.01 0.03 -0.11 0.05 0.13 -0.12 0.02 -0.08 8 7 -0.01 -0.01 0.05 -0.19 -0.05 0.11 -0.09 -0.03 0.02 9 7 0.02 -0.04 0.00 0.08 -0.25 -0.11 0.17 -0.12 0.18 10 6 -0.00 0.01 -0.01 -0.01 0.05 0.05 -0.02 0.04 -0.09 11 6 0.00 0.00 -0.02 0.02 0.06 0.03 0.02 0.05 -0.13 12 6 -0.00 -0.01 0.01 -0.08 0.02 0.08 0.02 0.04 -0.09 13 6 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.03 0.01 -0.01 14 6 0.01 0.02 -0.04 0.05 0.08 0.02 0.05 0.09 -0.16 15 6 0.00 0.00 -0.02 0.02 0.09 0.03 0.01 0.05 -0.10 16 6 0.00 -0.01 -0.01 -0.00 -0.04 -0.05 0.03 -0.01 0.04 17 6 -0.01 0.02 0.00 0.05 0.04 -0.02 -0.11 -0.01 0.02 18 6 -0.00 0.01 -0.01 0.03 0.07 0.01 0.01 0.03 -0.05 19 6 0.00 -0.01 -0.00 0.01 -0.08 -0.10 0.02 -0.03 0.12 20 6 -0.01 0.02 0.00 0.07 0.00 -0.07 -0.12 -0.03 0.09 21 6 -0.00 -0.01 0.03 -0.16 -0.05 0.09 -0.01 -0.01 0.00 22 6 -0.01 -0.00 -0.01 0.02 0.16 0.03 -0.02 0.02 -0.06 23 6 -0.00 0.01 0.00 0.05 -0.06 -0.11 -0.06 -0.04 0.14 24 6 0.00 0.01 0.00 0.04 0.01 -0.02 0.04 0.01 -0.00 25 6 -0.01 0.01 0.04 -0.16 0.01 0.13 -0.15 -0.00 -0.03 26 6 -0.04 0.24 0.07 0.05 -0.06 -0.04 0.02 -0.06 0.03 27 6 0.05 -0.21 -0.06 0.03 0.01 -0.02 0.09 0.05 0.01 28 6 -0.04 0.22 0.07 0.06 -0.13 -0.07 0.05 -0.09 0.08 29 6 0.05 -0.23 -0.06 0.04 -0.05 -0.04 0.12 0.02 0.06 30 6 0.01 -0.01 0.00 0.06 -0.12 -0.06 0.10 -0.05 0.09 31 6 0.02 -0.03 0.00 0.07 -0.20 -0.09 0.13 -0.09 0.14 32 1 0.00 -0.01 -0.03 0.04 0.04 0.03 0.03 0.01 -0.14 33 1 -0.00 -0.01 0.01 -0.09 0.06 0.12 0.02 0.07 -0.15 34 1 0.00 -0.02 0.00 -0.09 -0.02 0.06 0.08 0.03 -0.07 35 1 0.01 0.03 -0.03 0.03 0.11 0.02 0.05 0.12 -0.13 36 1 0.01 0.02 -0.04 0.05 0.05 0.03 0.06 0.09 -0.17 37 1 0.01 0.02 -0.05 0.08 0.09 0.01 0.05 0.08 -0.18 38 1 -0.01 0.02 0.01 -0.02 0.10 0.11 -0.11 0.05 -0.11 39 1 -0.01 0.03 0.00 0.06 0.09 0.02 -0.15 0.01 -0.02 40 1 0.01 -0.02 -0.01 -0.00 -0.13 -0.14 0.07 -0.04 0.16 41 1 -0.01 0.04 0.01 0.10 0.02 -0.07 -0.18 -0.04 0.11 42 1 -0.00 -0.03 0.03 -0.18 -0.10 0.06 0.05 -0.02 0.03 43 1 -0.01 -0.03 -0.01 0.02 0.21 0.03 -0.04 0.00 -0.04 44 1 -0.02 0.02 0.05 -0.17 0.04 0.15 -0.22 -0.01 -0.03 45 1 -0.08 0.44 0.12 0.06 -0.08 -0.05 -0.03 -0.09 0.02 46 1 0.08 -0.38 -0.11 0.02 0.06 0.00 0.11 0.10 -0.02 47 1 -0.07 0.40 0.12 0.08 -0.19 -0.09 0.03 -0.14 0.10 48 1 0.09 -0.41 -0.11 0.04 -0.05 -0.04 0.16 0.05 0.07 4 5 6 A A A Frequencies -- 34.0580 37.5368 47.8162 Red. masses -- 9.0580 8.1307 7.3838 Frc consts -- 0.0062 0.0067 0.0099 IR Inten -- 0.3473 1.7027 0.3616 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.02 0.02 0.02 -0.14 -0.03 -0.06 0.21 0.02 2 9 0.01 0.08 0.01 -0.06 0.36 0.07 -0.02 0.07 -0.01 3 9 -0.01 0.32 0.04 0.07 -0.18 -0.08 -0.02 0.10 -0.01 4 8 0.06 -0.04 0.01 0.01 0.05 -0.01 0.01 -0.09 -0.05 5 7 -0.05 -0.07 -0.01 -0.00 0.05 0.03 0.03 -0.08 0.01 6 7 0.04 -0.03 0.02 -0.01 0.04 0.01 0.01 -0.14 -0.05 7 7 -0.11 -0.06 -0.02 -0.13 0.03 -0.02 -0.13 -0.12 -0.05 8 7 -0.29 -0.26 -0.11 -0.06 0.01 0.11 0.15 0.01 0.24 9 7 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.01 0.09 0.06 10 6 0.05 -0.03 0.01 0.01 0.07 0.00 0.01 -0.08 -0.05 11 6 0.04 -0.03 0.03 -0.01 0.06 0.01 0.01 -0.08 -0.05 12 6 0.04 -0.02 -0.00 0.05 0.07 -0.01 0.05 -0.08 -0.05 13 6 0.05 -0.00 -0.00 0.02 0.06 -0.00 0.01 -0.05 -0.04 14 6 0.03 -0.05 0.04 -0.04 0.04 0.03 0.01 -0.09 -0.04 15 6 0.04 -0.03 0.02 -0.00 0.01 0.00 -0.00 -0.05 -0.04 16 6 0.02 0.08 0.01 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.06 0.00 -0.00 0.06 -0.13 -0.05 0.02 -0.11 -0.06 18 6 0.04 -0.03 0.01 0.01 -0.05 -0.01 -0.02 0.00 -0.02 19 6 -0.00 0.19 0.02 0.00 0.11 0.00 -0.02 0.09 -0.01 20 6 0.04 0.10 0.01 0.08 -0.21 -0.08 0.01 -0.07 -0.05 21 6 -0.16 -0.20 -0.07 0.04 0.03 0.10 0.20 -0.00 0.19 22 6 0.05 -0.03 0.01 0.03 -0.16 -0.03 -0.06 0.20 0.02 23 6 0.01 0.20 0.02 0.05 -0.09 -0.05 -0.01 0.04 -0.02 24 6 0.04 -0.02 0.00 0.00 -0.03 -0.00 -0.01 -0.03 -0.03 25 6 -0.25 -0.18 -0.08 -0.15 0.01 0.04 -0.05 -0.06 0.09 26 6 0.04 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 27 6 0.03 -0.03 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.03 28 6 0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 29 6 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 -0.02 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 31 6 0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.05 0.03 32 1 0.03 -0.01 0.04 -0.03 0.09 0.02 0.00 -0.08 -0.04 33 1 0.03 0.05 -0.05 0.06 0.10 -0.08 0.06 -0.08 -0.10 34 1 0.09 -0.02 0.02 0.12 0.07 0.02 0.10 -0.09 -0.03 35 1 0.03 -0.07 0.04 -0.04 0.01 0.02 0.02 -0.09 -0.04 36 1 0.03 -0.05 0.05 -0.04 0.04 0.03 0.01 -0.08 -0.05 37 1 0.02 -0.05 0.06 -0.05 0.03 0.04 0.00 -0.09 -0.03 38 1 0.03 -0.05 -0.02 -0.04 0.04 -0.05 -0.05 -0.10 -0.09 39 1 0.08 -0.06 -0.01 0.09 -0.22 -0.07 0.04 -0.18 -0.07 40 1 -0.03 0.26 0.03 -0.02 0.21 0.02 -0.04 0.16 0.01 41 1 0.05 0.11 0.01 0.12 -0.37 -0.12 0.02 -0.10 -0.06 42 1 -0.15 -0.23 -0.07 0.13 0.04 0.15 0.34 0.04 0.28 43 1 0.05 -0.02 0.01 0.05 -0.26 -0.05 -0.09 0.36 0.05 44 1 -0.33 -0.20 -0.10 -0.25 -0.01 0.02 -0.14 -0.08 0.08 45 1 0.05 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.05 -0.02 46 1 0.03 -0.04 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.04 47 1 0.03 0.03 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.01 48 1 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 55.4678 63.6531 72.2133 Red. masses -- 9.0682 6.1364 7.0804 Frc consts -- 0.0164 0.0146 0.0218 IR Inten -- 1.2765 0.3137 0.5884 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.14 0.00 -0.05 0.05 -0.03 0.12 -0.03 -0.04 2 9 -0.01 0.03 0.03 -0.02 0.16 0.05 -0.16 -0.00 0.03 3 9 0.02 -0.10 0.00 -0.00 -0.03 0.03 -0.08 0.09 -0.06 4 8 -0.01 0.05 0.04 -0.01 -0.01 -0.02 -0.07 -0.06 0.06 5 7 -0.01 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.02 0.02 6 7 0.02 -0.15 -0.07 -0.01 -0.03 -0.04 -0.01 0.07 -0.06 7 7 0.09 0.09 0.07 0.26 0.09 0.18 0.00 -0.04 0.02 8 7 -0.08 -0.01 -0.10 -0.04 -0.14 -0.05 0.05 0.07 -0.01 9 7 -0.01 0.38 0.18 0.02 -0.10 0.00 0.21 -0.06 0.18 10 6 -0.02 0.05 0.04 0.00 -0.03 -0.02 -0.07 -0.05 0.06 11 6 -0.03 0.04 0.02 -0.00 -0.05 -0.07 -0.03 -0.02 0.09 12 6 -0.02 0.04 0.04 0.05 -0.07 0.01 -0.11 -0.04 0.05 13 6 -0.02 0.05 0.04 -0.00 -0.01 -0.00 -0.07 -0.07 0.03 14 6 -0.09 0.03 0.02 0.01 -0.01 -0.10 -0.10 -0.10 0.16 15 6 -0.00 0.00 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.02 0.03 -0.01 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.02 0.05 0.04 0.01 -0.10 -0.02 -0.02 -0.11 0.01 18 6 0.03 -0.15 -0.09 -0.04 0.05 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.02 -0.02 0.08 0.04 -0.12 0.04 -0.02 20 6 -0.01 0.00 0.03 0.01 -0.11 -0.01 -0.02 -0.06 -0.03 21 6 -0.12 -0.01 -0.09 -0.11 -0.19 -0.10 -0.03 0.05 0.00 22 6 0.02 -0.01 -0.05 -0.06 0.11 -0.01 0.10 -0.00 -0.11 23 6 0.00 -0.04 0.02 -0.00 -0.02 0.02 -0.07 0.02 -0.04 24 6 0.05 -0.22 -0.10 -0.04 0.07 -0.01 0.03 0.06 -0.10 25 6 0.04 0.05 -0.00 0.18 0.03 0.12 0.07 0.02 0.01 26 6 0.03 -0.19 -0.07 -0.04 0.05 0.00 0.01 0.05 -0.06 27 6 0.07 -0.24 -0.10 -0.03 0.08 -0.00 0.09 0.07 -0.10 28 6 0.02 -0.10 -0.02 -0.03 0.03 0.01 0.03 0.03 -0.01 29 6 0.07 -0.16 -0.06 -0.02 0.06 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.02 0.02 0.01 0.09 0.04 -0.01 31 6 0.01 0.16 0.08 0.00 -0.04 0.01 0.14 -0.01 0.07 32 1 -0.01 0.05 0.04 -0.01 -0.08 -0.08 0.03 0.02 0.17 33 1 -0.03 0.04 0.06 0.05 -0.09 -0.01 -0.11 -0.06 0.10 34 1 -0.04 0.05 0.04 0.06 -0.08 0.01 -0.16 -0.03 0.04 35 1 -0.12 0.02 -0.01 0.01 0.01 -0.08 -0.19 -0.14 0.06 36 1 -0.11 0.04 0.06 0.01 0.01 -0.11 -0.14 -0.18 0.26 37 1 -0.09 0.03 0.01 -0.00 -0.02 -0.13 -0.04 -0.06 0.19 38 1 0.03 0.06 0.07 0.07 0.01 0.05 -0.06 -0.05 0.06 39 1 -0.02 0.07 0.04 0.02 -0.16 -0.04 0.01 -0.16 0.02 40 1 0.01 -0.06 0.01 -0.03 0.15 0.06 -0.15 0.10 -0.03 41 1 -0.01 -0.00 0.03 0.02 -0.18 -0.03 0.02 -0.08 -0.04 42 1 -0.21 -0.05 -0.15 -0.27 -0.32 -0.22 -0.07 0.08 -0.01 43 1 0.02 0.04 -0.05 -0.08 0.18 0.01 0.14 -0.03 -0.14 44 1 0.11 0.07 0.02 0.30 0.12 0.21 0.13 0.02 0.01 45 1 0.01 -0.20 -0.07 -0.05 0.05 0.00 -0.03 0.05 -0.07 46 1 0.09 -0.29 -0.13 -0.02 0.09 -0.01 0.11 0.09 -0.14 47 1 0.00 -0.05 0.01 -0.04 0.01 0.01 0.01 0.02 0.02 48 1 0.09 -0.15 -0.05 -0.01 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 94.7369 123.9925 137.7597 Red. masses -- 5.7804 4.1549 7.9698 Frc consts -- 0.0306 0.0376 0.0891 IR Inten -- 3.1255 3.8957 7.2694 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.04 0.06 2 9 -0.04 -0.01 -0.02 0.09 -0.01 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.04 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.07 0.03 -0.04 0.02 -0.06 -0.12 0.07 0.04 0.04 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.09 0.07 0.05 7 7 0.00 0.06 0.03 0.00 0.15 0.02 -0.03 0.01 -0.00 8 7 0.02 0.09 0.04 -0.04 -0.01 0.11 -0.00 0.05 0.00 9 7 -0.08 0.12 -0.13 -0.00 0.01 0.02 0.10 -0.01 0.39 10 6 -0.04 -0.02 -0.04 0.02 0.00 -0.09 0.04 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.11 -0.02 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.02 13 6 -0.03 -0.11 -0.05 0.02 0.00 -0.08 0.07 -0.04 -0.03 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.15 0.08 -0.04 15 6 0.04 0.07 0.04 -0.01 0.04 0.03 -0.05 0.01 0.08 16 6 -0.04 -0.03 -0.03 0.05 -0.01 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.07 0.06 0.00 19 6 -0.06 0.04 0.00 0.04 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.04 0.02 -0.02 0.08 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.03 -0.08 -0.01 -0.04 0.03 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.00 0.02 0.01 23 6 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.00 0.02 24 6 0.07 -0.04 0.07 -0.01 0.00 0.00 -0.11 0.04 -0.08 25 6 0.07 0.12 0.07 -0.01 0.13 0.13 0.00 0.04 0.00 26 6 0.09 -0.05 0.04 -0.00 -0.00 0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.01 -0.10 28 6 0.08 -0.05 0.01 -0.00 -0.01 -0.00 -0.11 -0.04 -0.16 29 6 0.03 -0.07 0.03 -0.01 -0.01 -0.00 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.14 -0.06 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.03 0.01 32 1 0.06 -0.04 -0.08 -0.03 0.16 0.12 -0.04 -0.05 -0.06 33 1 -0.12 -0.00 0.00 0.04 0.07 -0.19 -0.05 0.04 0.06 34 1 -0.13 -0.03 -0.06 0.12 0.03 -0.09 -0.06 0.01 0.00 35 1 0.23 0.14 0.01 -0.12 -0.32 0.10 0.24 0.14 0.07 36 1 0.25 0.02 -0.13 -0.12 -0.23 0.28 0.20 0.10 -0.17 37 1 0.25 0.09 -0.06 -0.10 -0.13 0.35 0.12 0.06 -0.06 38 1 -0.08 0.02 -0.02 0.06 -0.07 -0.15 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.03 -0.08 0.09 -0.15 -0.05 40 1 -0.07 0.14 0.04 0.07 -0.04 -0.00 0.08 0.05 0.04 41 1 -0.03 -0.20 -0.05 -0.07 0.04 -0.01 0.07 -0.16 -0.02 42 1 -0.15 -0.03 -0.08 -0.04 -0.20 -0.07 -0.05 0.04 -0.01 43 1 0.03 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.00 -0.02 44 1 0.16 0.18 0.13 -0.01 0.23 0.23 0.03 0.04 0.01 45 1 0.11 -0.04 0.04 -0.00 0.00 0.00 -0.08 0.03 -0.11 46 1 0.03 -0.07 0.08 -0.01 -0.00 0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.00 -0.01 -0.00 -0.09 -0.04 -0.19 48 1 0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.17 -0.08 -0.16 13 14 15 A A A Frequencies -- 144.3504 161.2522 186.0410 Red. masses -- 7.9848 6.4615 6.9530 Frc consts -- 0.0980 0.0990 0.1418 IR Inten -- 6.5614 3.7387 1.7836 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.04 -0.01 2 9 -0.11 0.05 0.01 -0.10 0.06 0.00 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.08 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.08 -0.12 0.04 -0.07 5 7 0.14 -0.03 0.03 0.03 0.00 -0.04 0.26 0.15 0.05 6 7 -0.05 0.26 0.09 0.04 -0.14 0.06 -0.00 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.12 -0.02 9 7 -0.01 0.21 0.09 0.12 -0.17 0.12 -0.01 -0.03 0.01 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.01 11 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.05 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.01 0.09 14 6 0.14 -0.00 0.02 0.21 0.06 -0.03 -0.06 0.07 0.02 15 6 -0.01 0.09 0.05 0.02 -0.01 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.13 0.04 -0.08 0.10 0.02 0.04 -0.15 0.04 18 6 -0.03 0.22 0.07 0.07 -0.18 0.02 0.00 -0.03 -0.01 19 6 -0.07 -0.01 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.14 0.02 -0.09 0.12 0.02 0.07 -0.19 -0.03 21 6 0.11 -0.09 0.03 0.02 -0.05 -0.01 0.16 -0.01 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.05 -0.01 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.04 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.01 -0.01 0.03 0.03 -0.10 -0.02 -0.03 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.16 -0.07 -0.01 0.14 -0.06 -0.02 0.02 0.01 29 6 0.03 -0.15 -0.06 -0.08 0.11 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.06 0.17 -0.06 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 0.00 -0.03 -0.02 -0.01 -0.05 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.12 0.05 0.00 -0.13 0.23 -0.00 -0.16 34 1 0.16 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.02 0.08 0.35 0.09 0.12 -0.09 0.07 -0.01 36 1 0.18 -0.02 -0.07 0.28 0.11 -0.21 -0.07 0.06 0.07 37 1 0.13 0.01 0.05 0.13 0.03 -0.01 -0.04 0.08 0.01 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.09 0.05 -0.06 39 1 -0.09 0.17 0.05 -0.10 0.13 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.06 -0.05 -0.05 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.19 0.03 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.15 -0.10 0.04 0.04 -0.09 -0.02 0.25 -0.04 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.02 0.00 -0.10 -0.02 44 1 -0.06 -0.12 -0.02 -0.03 0.06 0.06 -0.27 -0.07 -0.08 45 1 0.01 0.04 -0.00 0.10 -0.03 -0.05 -0.00 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 0.00 47 1 0.05 -0.20 -0.09 0.01 0.20 -0.09 -0.02 0.03 0.00 48 1 0.03 -0.20 -0.08 -0.14 0.14 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 201.3411 212.6619 226.4233 Red. masses -- 5.8536 3.9715 1.5278 Frc consts -- 0.1398 0.1058 0.0461 IR Inten -- 3.0724 4.2578 0.1234 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.07 0.03 0.03 -0.01 0.03 -0.03 2 9 -0.10 -0.04 0.15 0.02 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.11 0.01 0.01 0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.08 0.02 -0.17 0.01 0.00 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.02 -0.11 0.04 -0.03 -0.00 0.06 -0.02 7 7 -0.07 0.14 -0.09 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 7 -0.02 0.07 0.07 -0.00 -0.01 0.00 0.02 0.00 0.01 9 7 -0.02 0.04 -0.01 -0.11 -0.02 -0.12 -0.03 -0.03 0.00 10 6 0.03 -0.05 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.00 12 6 0.04 0.08 -0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.00 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.16 0.02 0.03 0.06 -0.01 0.01 15 6 0.02 -0.13 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.01 16 6 -0.02 -0.04 0.12 0.01 -0.00 -0.00 0.01 -0.02 0.03 17 6 0.07 0.01 0.14 0.01 0.00 -0.00 0.02 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.02 19 6 -0.01 -0.02 0.03 0.01 -0.00 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.00 -0.00 0.03 0.03 0.02 21 6 -0.05 -0.02 -0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.02 -0.11 -0.00 -0.04 -0.03 23 6 0.06 0.02 0.01 0.01 0.00 0.00 0.03 0.00 0.01 24 6 -0.02 0.05 0.00 -0.07 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.04 0.17 0.06 -0.00 -0.00 0.00 0.01 0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.05 -0.02 -0.02 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 0.00 -0.11 -0.01 -0.02 -0.01 28 6 0.00 -0.03 0.00 -0.09 -0.03 0.12 -0.03 0.00 0.02 29 6 0.02 -0.02 -0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.00 0.01 0.01 0.14 -0.03 0.01 0.02 31 6 0.01 -0.03 0.00 -0.00 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.12 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.03 0.17 -0.16 0.01 -0.00 -0.02 0.00 0.01 -0.03 34 1 0.10 0.15 -0.03 0.02 0.01 0.01 0.02 -0.00 -0.01 35 1 0.16 -0.02 0.02 0.46 -0.05 0.25 -0.36 0.24 -0.21 36 1 0.02 0.24 -0.24 0.27 0.18 -0.27 -0.01 -0.47 0.33 37 1 -0.22 -0.08 -0.15 -0.08 -0.04 0.12 0.58 0.18 -0.07 38 1 -0.02 -0.13 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.01 0.18 0.01 0.00 -0.00 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.14 0.11 0.06 0.00 0.00 0.00 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.05 -0.16 0.00 -0.08 -0.03 44 1 -0.02 0.27 0.16 -0.01 -0.00 0.01 0.03 0.02 0.02 45 1 -0.03 0.03 0.01 -0.25 -0.08 -0.04 -0.03 -0.03 -0.00 46 1 0.00 0.05 -0.01 0.08 0.02 -0.20 -0.01 -0.03 -0.01 47 1 -0.00 -0.06 0.01 -0.15 -0.05 0.21 -0.03 0.01 0.02 48 1 0.03 -0.04 -0.01 0.20 0.05 0.04 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.7451 240.3500 277.9773 Red. masses -- 3.6158 4.3968 6.7400 Frc consts -- 0.1224 0.1496 0.3069 IR Inten -- 0.5866 0.5840 0.7046 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 -0.09 0.05 -0.02 0.05 -0.09 -0.04 0.09 2 9 0.00 -0.11 0.04 0.05 -0.19 -0.08 0.07 0.00 -0.00 3 9 0.08 -0.06 -0.05 0.01 -0.15 -0.02 0.04 0.03 -0.02 4 8 -0.03 0.00 -0.03 0.02 -0.03 0.01 -0.01 -0.11 -0.02 5 7 -0.04 -0.05 -0.00 0.01 0.02 -0.02 -0.03 -0.07 -0.05 6 7 0.02 0.12 -0.02 -0.01 -0.06 0.02 -0.14 0.18 0.11 7 7 -0.01 -0.05 0.01 -0.00 0.04 -0.01 -0.01 -0.05 -0.03 8 7 0.03 0.00 -0.00 -0.02 -0.00 0.01 0.04 -0.02 0.03 9 7 0.01 -0.03 0.02 -0.01 0.01 -0.02 0.15 -0.07 -0.10 10 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.03 -0.02 0.01 11 6 0.02 0.04 -0.02 -0.01 -0.03 0.02 -0.09 -0.01 0.03 12 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.03 13 6 0.01 0.01 0.05 -0.02 0.05 -0.01 -0.01 0.02 0.01 14 6 0.06 -0.08 0.08 -0.02 0.05 -0.05 -0.16 0.14 -0.09 15 6 0.00 0.11 -0.06 -0.00 -0.06 0.04 -0.11 0.04 0.08 16 6 -0.00 0.05 0.07 -0.03 0.12 0.01 0.01 -0.00 0.01 17 6 0.04 0.00 0.05 -0.02 0.00 -0.02 0.02 0.00 -0.00 18 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.07 0.09 0.05 19 6 -0.02 0.17 0.06 -0.08 0.32 0.07 0.02 -0.02 0.01 20 6 0.05 -0.00 0.02 -0.01 -0.04 -0.02 0.03 -0.02 -0.00 21 6 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.07 -0.02 22 6 -0.04 -0.09 -0.02 0.03 0.04 0.01 -0.08 0.04 0.05 23 6 0.03 0.07 0.03 -0.04 0.10 0.02 0.04 -0.01 0.00 24 6 0.02 -0.04 0.02 -0.01 0.02 -0.02 0.00 -0.09 -0.04 25 6 0.03 -0.02 0.01 -0.02 0.02 0.00 0.04 -0.01 0.02 26 6 0.03 -0.02 0.01 -0.02 0.01 -0.00 0.06 -0.14 -0.10 27 6 -0.01 -0.04 0.02 0.00 0.02 -0.02 0.09 -0.14 -0.06 28 6 0.01 0.02 -0.02 -0.01 -0.01 0.02 0.05 0.04 -0.04 29 6 -0.04 0.00 -0.00 0.02 -0.00 0.00 0.08 0.02 -0.01 30 6 -0.03 0.04 -0.02 0.01 -0.02 0.02 0.08 0.20 0.00 31 6 -0.02 0.03 -0.02 0.01 -0.01 0.02 0.11 0.18 -0.01 32 1 0.04 0.07 0.01 -0.02 -0.05 -0.01 -0.10 -0.04 -0.00 33 1 -0.03 0.01 0.03 0.01 -0.00 -0.01 0.01 0.01 -0.08 34 1 -0.03 -0.06 -0.01 -0.00 0.03 -0.01 0.05 -0.01 -0.00 35 1 0.41 -0.37 0.22 -0.33 0.28 -0.19 -0.21 0.25 -0.07 36 1 0.13 0.18 -0.19 -0.08 -0.22 0.19 -0.19 0.24 -0.04 37 1 -0.34 -0.18 0.30 0.35 0.15 -0.20 -0.16 0.08 -0.27 38 1 -0.03 0.01 -0.02 0.01 -0.03 -0.02 0.04 -0.10 -0.05 39 1 0.07 -0.04 0.06 -0.01 -0.08 -0.05 0.03 -0.01 0.01 40 1 -0.05 0.19 0.05 -0.08 0.37 0.09 0.01 -0.03 -0.00 41 1 0.08 -0.09 -0.00 0.02 -0.23 -0.06 0.02 -0.04 -0.00 42 1 -0.05 -0.00 -0.01 0.02 -0.02 -0.01 -0.02 -0.09 -0.04 43 1 -0.06 -0.19 -0.01 0.04 0.10 0.00 -0.07 -0.03 0.04 44 1 0.07 -0.02 0.01 -0.04 0.03 0.02 0.07 0.02 0.06 45 1 0.06 -0.02 0.01 -0.04 0.01 -0.01 0.10 -0.23 -0.12 46 1 -0.02 -0.06 0.05 0.01 0.03 -0.03 0.14 -0.20 -0.13 47 1 0.02 0.04 -0.04 -0.02 -0.02 0.03 0.02 0.04 0.00 48 1 -0.07 0.01 -0.00 0.04 -0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 284.4294 287.8603 301.9890 Red. masses -- 7.1607 4.5812 8.4683 Frc consts -- 0.3413 0.2237 0.4550 IR Inten -- 0.6786 0.3252 5.7916 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.06 -0.06 -0.10 -0.09 -0.05 -0.03 0.07 -0.08 2 9 -0.04 0.00 -0.00 -0.04 -0.00 -0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.03 -0.02 0.02 -0.10 -0.05 0.14 4 8 -0.01 0.07 -0.02 0.08 0.01 0.09 0.42 -0.13 0.24 5 7 -0.01 -0.01 0.00 0.06 0.11 0.04 0.05 -0.01 -0.14 6 7 0.10 0.10 -0.02 -0.02 -0.05 -0.02 0.02 0.14 -0.03 7 7 -0.00 -0.01 0.00 0.01 0.11 0.02 -0.01 0.07 -0.11 8 7 0.00 0.00 -0.01 -0.07 0.03 -0.02 0.01 -0.06 0.07 9 7 -0.12 -0.17 0.05 0.08 -0.02 -0.05 -0.03 -0.01 0.03 10 6 0.03 0.02 -0.02 0.01 -0.01 0.03 0.07 -0.03 0.08 11 6 0.08 0.02 -0.03 -0.00 -0.06 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 0.02 0.02 0.00 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.01 14 6 -0.08 -0.01 -0.02 0.22 -0.16 0.07 -0.04 0.11 -0.04 15 6 0.11 -0.01 -0.05 -0.02 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.05 0.15 0.02 -0.05 0.04 0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 20 6 -0.02 0.01 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.00 0.00 -0.00 0.02 0.08 0.02 0.07 -0.10 -0.05 22 6 0.07 0.29 0.04 -0.12 0.14 0.04 0.01 -0.10 -0.05 23 6 -0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.08 0.01 -0.00 -0.03 -0.01 0.02 -0.01 0.02 25 6 0.00 -0.00 -0.01 -0.07 0.04 -0.02 -0.03 0.06 0.04 26 6 0.03 -0.19 0.02 0.02 -0.06 -0.05 0.02 -0.00 0.03 27 6 -0.04 -0.19 -0.01 0.04 -0.06 -0.03 -0.01 -0.01 0.02 28 6 -0.04 -0.00 0.05 0.02 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.10 -0.04 0.01 0.04 0.00 -0.01 -0.03 -0.00 0.01 30 6 -0.16 0.15 0.09 0.04 0.09 -0.01 -0.03 -0.00 -0.00 31 6 -0.19 0.11 0.09 0.06 0.09 -0.01 -0.04 -0.00 -0.00 32 1 0.11 0.05 0.01 -0.01 -0.08 -0.03 0.06 -0.06 0.08 33 1 -0.00 0.01 0.03 -0.00 -0.03 0.07 0.01 -0.01 0.08 34 1 -0.01 -0.03 -0.02 -0.06 0.08 0.03 -0.09 0.11 0.00 35 1 -0.04 -0.14 -0.05 0.22 -0.13 0.09 -0.02 0.17 0.02 36 1 -0.12 0.14 0.02 0.29 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.23 -0.08 -0.02 0.39 -0.04 0.24 -0.11 0.05 -0.15 38 1 -0.04 0.07 0.02 0.05 -0.00 0.05 0.35 -0.17 -0.01 39 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 41 1 -0.02 0.02 -0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.03 42 1 -0.01 0.01 -0.00 0.05 0.10 0.04 0.12 -0.21 -0.07 43 1 0.06 0.40 0.05 -0.17 0.23 0.08 0.01 -0.23 -0.05 44 1 0.01 -0.01 -0.01 -0.13 0.01 -0.06 -0.08 0.13 0.11 45 1 0.03 -0.33 -0.02 0.05 -0.12 -0.06 0.02 0.01 0.03 46 1 -0.06 -0.30 0.03 0.06 -0.09 -0.06 -0.03 -0.02 0.05 47 1 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 48 1 -0.08 -0.05 0.01 0.02 -0.01 -0.02 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 321.3425 343.5958 361.0184 Red. masses -- 8.1680 7.1972 4.5462 Frc consts -- 0.4969 0.5006 0.3491 IR Inten -- 2.5195 10.6741 3.9474 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.00 -0.00 -0.03 -0.03 2 9 -0.27 -0.09 0.09 0.22 0.07 -0.04 0.05 -0.03 -0.03 3 9 0.00 -0.02 0.16 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 0.02 0.39 -0.05 -0.04 0.25 0.23 0.07 -0.00 0.01 5 7 -0.03 -0.11 -0.12 0.08 -0.04 -0.20 -0.11 -0.09 -0.02 6 7 -0.04 -0.06 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.03 -0.07 -0.09 0.00 0.07 -0.17 -0.04 -0.12 0.00 8 7 0.08 -0.05 0.04 0.05 -0.09 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.10 0.11 -0.12 -0.06 -0.03 0.08 0.04 0.08 0.03 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.02 -0.04 -0.04 -0.06 -0.05 0.04 0.16 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.21 0.07 14 6 -0.01 -0.07 0.04 0.00 -0.04 0.03 0.07 0.04 0.07 15 6 -0.04 -0.04 0.06 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.08 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.10 0.06 18 6 -0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.06 -0.09 -0.02 0.09 -0.04 -0.06 0.02 20 6 0.04 -0.02 -0.04 -0.05 -0.00 0.09 -0.01 -0.18 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.16 -0.09 -0.08 -0.04 -0.02 22 6 -0.02 0.02 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.03 -0.07 -0.01 0.06 -0.06 -0.11 0.00 24 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.03 0.05 0.02 0.08 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.02 -0.04 0.02 -0.02 0.08 0.04 33 1 -0.01 0.00 0.10 -0.05 -0.17 0.13 0.15 0.30 -0.28 34 1 -0.09 -0.10 -0.12 -0.23 0.15 0.04 0.44 0.06 0.11 35 1 -0.04 -0.19 -0.05 0.06 -0.11 0.04 0.08 0.06 0.09 36 1 -0.03 -0.15 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.01 -0.02 0.17 -0.07 -0.06 0.07 0.15 0.09 0.13 38 1 -0.10 0.39 0.13 -0.25 0.22 0.25 0.12 0.00 -0.02 39 1 0.03 0.06 0.03 -0.06 -0.01 0.01 -0.11 0.15 0.04 40 1 0.06 0.04 -0.06 -0.07 -0.01 0.12 0.00 -0.09 0.05 41 1 0.08 -0.03 -0.06 -0.10 0.01 0.11 0.02 -0.30 -0.01 42 1 0.03 -0.17 -0.08 0.21 -0.29 -0.11 -0.14 -0.03 -0.04 43 1 -0.01 0.06 0.03 0.00 -0.02 -0.01 -0.04 0.14 0.03 44 1 0.07 0.04 0.07 -0.10 0.14 0.11 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.06 0.01 0.00 0.00 0.01 -0.01 0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 389.6833 403.0530 407.2990 Red. masses -- 6.4775 4.8908 3.0073 Frc consts -- 0.5795 0.4681 0.2939 IR Inten -- 0.6353 6.5632 0.5452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.01 0.01 0.01 2 9 -0.01 -0.00 0.06 -0.00 0.01 -0.00 -0.00 -0.00 0.01 3 9 -0.06 0.01 -0.22 -0.01 -0.07 -0.05 0.00 0.02 -0.00 4 8 0.25 0.07 -0.06 0.04 0.02 -0.03 0.01 -0.01 -0.01 5 7 -0.03 0.03 0.09 -0.01 -0.03 0.01 0.01 0.01 -0.00 6 7 -0.00 0.09 0.07 0.05 -0.09 -0.03 -0.01 0.01 0.01 7 7 -0.00 0.00 0.08 0.01 -0.05 0.02 0.00 0.01 -0.00 8 7 -0.04 0.06 -0.04 0.03 -0.02 0.00 -0.01 0.00 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 10 6 0.14 0.02 -0.12 0.04 0.04 -0.01 -0.00 -0.00 -0.01 11 6 0.08 -0.03 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.06 0.01 -0.05 0.04 0.03 -0.03 -0.02 -0.01 0.00 13 6 0.06 -0.08 -0.01 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.13 -0.12 -0.00 0.22 0.15 -0.00 -0.03 -0.03 15 6 0.01 -0.02 0.01 0.03 0.05 0.01 -0.01 0.00 -0.00 16 6 0.02 -0.04 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.03 -0.01 0.03 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.05 -0.02 0.10 -0.01 0.02 0.01 0.00 -0.00 0.01 20 6 -0.09 0.01 0.15 -0.05 0.15 0.07 0.01 -0.03 -0.00 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.01 0.00 0.00 22 6 0.03 -0.10 0.03 -0.06 0.08 0.04 0.01 -0.02 -0.01 23 6 -0.12 -0.01 0.10 -0.06 0.10 0.04 0.01 -0.02 0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.01 -0.01 -0.02 0.03 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.04 -0.04 0.04 -0.19 -0.05 27 6 -0.00 -0.00 -0.06 -0.01 0.07 -0.02 -0.04 0.20 0.06 28 6 -0.03 -0.03 -0.00 -0.04 0.06 0.02 -0.03 0.20 0.06 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.03 0.03 -0.19 -0.05 30 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.01 0.00 -0.01 -0.01 32 1 0.01 0.02 -0.17 0.02 0.22 0.16 -0.01 -0.03 -0.03 33 1 0.05 0.10 -0.07 0.05 0.08 -0.15 -0.03 -0.04 0.07 34 1 0.14 -0.10 -0.06 0.17 0.01 0.01 -0.08 -0.02 -0.03 35 1 -0.12 -0.27 -0.25 0.01 0.27 0.19 -0.01 -0.04 -0.04 36 1 -0.13 -0.09 0.01 0.00 0.26 0.13 -0.00 -0.04 -0.02 37 1 -0.12 -0.14 -0.08 -0.01 0.20 0.09 -0.00 -0.03 -0.01 38 1 0.23 0.06 -0.03 0.00 0.01 -0.05 0.02 -0.01 -0.01 39 1 -0.11 -0.11 -0.02 0.03 -0.27 -0.07 -0.01 0.05 0.01 40 1 0.05 -0.01 0.19 0.02 0.00 0.03 0.00 -0.00 0.01 41 1 -0.13 0.05 0.17 -0.07 0.25 0.09 0.00 -0.05 -0.01 42 1 -0.09 0.17 0.06 -0.02 -0.02 0.01 0.01 0.00 0.00 43 1 0.04 -0.20 0.01 -0.12 0.18 0.09 0.01 0.01 -0.01 44 1 0.02 -0.06 -0.07 0.06 -0.04 0.01 -0.02 0.00 -0.00 45 1 -0.08 0.00 -0.04 -0.04 -0.11 -0.06 0.09 -0.43 -0.12 46 1 0.02 -0.01 -0.10 -0.01 0.15 -0.02 -0.08 0.40 0.12 47 1 -0.04 -0.06 0.02 -0.06 0.12 0.06 -0.07 0.41 0.11 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.04 0.08 -0.43 -0.12 31 32 33 A A A Frequencies -- 415.4128 446.4153 470.1308 Red. masses -- 2.6220 5.9006 5.1836 Frc consts -- 0.2666 0.6928 0.6750 IR Inten -- 2.2804 0.2155 0.5479 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.00 -0.03 0.00 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.00 0.00 3 9 -0.03 -0.05 0.07 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 -0.07 0.06 0.10 -0.08 -0.07 0.01 -0.00 0.01 -0.02 5 7 -0.04 -0.02 0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.01 0.12 -0.00 -0.12 -0.05 7 7 -0.02 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.02 -0.08 -0.01 0.14 0.01 0.00 -0.02 0.02 0.04 12 6 0.17 0.08 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 -0.01 -0.07 -0.05 -0.02 -0.00 0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.14 0.02 -0.02 -0.00 -0.06 -0.01 16 6 -0.02 -0.02 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.06 -0.01 -0.01 0.10 0.04 0.00 -0.02 -0.01 18 6 -0.00 0.02 0.01 0.12 -0.01 0.18 -0.03 0.06 -0.02 19 6 -0.01 0.02 -0.06 -0.02 0.02 -0.03 0.01 -0.01 0.01 20 6 0.01 0.07 -0.03 0.03 -0.06 -0.04 -0.01 0.01 0.01 21 6 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 -0.01 0.01 -0.08 0.19 0.02 -0.14 -0.06 23 6 -0.01 0.05 -0.05 0.00 -0.05 -0.05 -0.00 0.01 0.01 24 6 -0.00 0.01 0.00 -0.05 0.09 -0.14 -0.05 0.30 0.11 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.00 -0.02 -0.01 -0.11 0.01 -0.13 0.01 0.02 0.03 27 6 -0.00 0.01 0.00 -0.02 0.05 -0.20 -0.00 0.02 0.04 28 6 -0.00 0.01 0.00 -0.07 -0.04 -0.01 0.04 -0.18 -0.05 29 6 0.00 -0.02 -0.01 0.06 0.01 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.01 0.04 -0.02 0.10 0.02 31 6 -0.00 0.01 0.00 0.03 0.01 0.15 -0.06 0.30 0.06 32 1 0.04 -0.12 -0.02 0.22 -0.03 0.05 -0.04 0.04 0.03 33 1 0.20 0.25 -0.45 -0.04 -0.03 0.16 -0.02 -0.01 0.05 34 1 0.56 0.19 0.23 -0.13 0.02 0.02 -0.05 -0.02 -0.03 35 1 0.00 -0.09 -0.05 -0.06 -0.08 -0.08 0.03 0.09 0.08 36 1 -0.02 -0.04 -0.04 -0.08 0.10 0.10 0.04 0.01 0.00 37 1 -0.04 -0.09 -0.06 -0.10 -0.04 -0.03 0.06 0.06 0.04 38 1 -0.18 0.04 0.13 -0.07 -0.07 -0.03 0.01 0.01 -0.02 39 1 0.06 -0.10 -0.00 -0.02 0.18 0.06 -0.00 -0.05 -0.02 40 1 -0.04 0.00 -0.09 -0.05 0.09 -0.03 0.03 -0.04 0.01 41 1 0.05 0.11 -0.04 0.08 -0.07 -0.06 -0.02 0.00 0.02 42 1 -0.07 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.11 -0.02 -0.13 -0.14 0.30 0.04 -0.13 -0.08 44 1 0.06 0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.01 -0.05 -0.01 -0.24 -0.05 -0.15 0.07 -0.18 -0.03 46 1 -0.00 0.02 0.00 0.03 0.04 -0.27 0.03 -0.18 -0.01 47 1 -0.00 0.02 0.01 -0.11 -0.11 0.05 0.10 -0.46 -0.14 48 1 0.01 -0.06 -0.02 0.20 -0.02 -0.10 0.06 -0.48 -0.12 34 35 36 A A A Frequencies -- 482.9290 519.4812 529.7404 Red. masses -- 3.1214 6.6837 5.4783 Frc consts -- 0.4289 1.0627 0.9058 IR Inten -- 9.2670 4.9674 26.0969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.02 0.23 0.00 0.21 0.02 -0.04 0.16 3 9 0.00 -0.02 -0.00 -0.21 -0.05 0.02 0.16 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.05 0.11 0.03 0.12 5 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 6 7 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.05 -0.06 0.05 7 7 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 0.05 0.03 -0.03 -0.18 -0.03 -0.09 11 6 -0.01 0.00 -0.04 0.02 0.03 -0.02 -0.09 0.03 -0.04 12 6 -0.02 0.00 0.04 -0.03 -0.01 0.00 -0.01 -0.04 -0.15 13 6 -0.04 0.19 0.05 -0.02 -0.04 0.13 -0.19 -0.01 -0.08 14 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 0.02 -0.05 0.18 -0.04 -0.02 0.13 17 6 0.04 -0.19 -0.04 -0.05 -0.05 0.14 -0.12 0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 -0.00 -0.02 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.03 0.06 -0.21 -0.00 -0.02 0.04 20 6 -0.02 0.10 0.02 -0.01 0.05 -0.22 -0.09 0.02 -0.16 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 -0.01 0.01 -0.03 0.03 0.02 0.07 23 6 -0.03 0.11 0.02 -0.09 0.05 -0.26 0.11 0.03 -0.00 24 6 0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.03 0.03 -0.03 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 29 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.00 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.00 0.05 -0.03 -0.05 -0.01 -0.02 33 1 -0.04 -0.02 0.17 -0.05 -0.03 0.18 0.05 -0.06 -0.58 34 1 -0.13 -0.01 -0.01 -0.16 -0.07 -0.09 0.33 0.03 0.03 35 1 0.01 -0.07 -0.04 -0.01 -0.03 -0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.01 -0.01 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.14 0.17 0.03 -0.00 0.09 0.02 0.08 39 1 0.13 -0.57 -0.13 0.08 -0.04 0.26 -0.03 -0.01 -0.06 40 1 0.12 -0.56 -0.14 -0.17 0.07 -0.38 -0.16 -0.05 -0.11 41 1 0.01 0.01 -0.00 0.29 0.15 -0.31 -0.25 -0.03 -0.11 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.01 0.00 0.05 0.03 43 1 -0.00 -0.00 0.04 0.01 0.02 -0.04 -0.03 0.08 0.12 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.06 -0.01 -0.04 37 38 39 A A A Frequencies -- 541.6398 572.3714 573.3994 Red. masses -- 8.7551 6.3999 4.6969 Frc consts -- 1.5133 1.2353 0.9099 IR Inten -- 12.2159 5.2137 15.2052 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 -0.02 0.03 0.00 -0.03 0.02 2 9 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.03 3 9 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.02 4 8 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.04 -0.00 0.02 -0.03 0.02 -0.03 0.01 0.01 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.10 -0.15 -0.06 -0.05 -0.13 0.06 -0.12 0.01 10 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 11 6 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.03 -0.05 12 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 13 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.02 14 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 15 6 0.02 0.03 -0.03 -0.02 0.04 0.00 -0.01 0.11 0.01 16 6 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 -0.01 17 6 -0.01 0.00 -0.02 0.02 -0.00 0.02 0.03 0.00 0.02 18 6 -0.08 -0.05 0.11 -0.00 -0.04 -0.04 0.02 -0.08 -0.02 19 6 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.03 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.02 0.00 0.02 0.03 0.00 0.02 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.13 -0.02 0.05 -0.03 -0.01 0.07 0.02 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.08 -0.10 0.08 -0.00 -0.14 -0.08 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.00 0.04 0.02 0.11 -0.04 0.08 -0.02 27 6 -0.17 -0.07 0.15 0.06 0.05 0.09 -0.05 0.09 -0.00 28 6 -0.25 -0.04 -0.04 -0.11 -0.00 -0.18 0.05 -0.06 0.06 29 6 -0.12 -0.07 0.15 -0.05 0.01 -0.21 0.03 -0.08 0.07 30 6 0.08 0.03 -0.05 -0.05 -0.10 -0.17 0.07 -0.23 -0.01 31 6 0.29 0.07 -0.05 0.17 0.10 0.47 -0.14 0.35 -0.09 32 1 0.04 -0.00 0.01 -0.01 0.00 -0.02 0.04 0.01 -0.05 33 1 0.00 -0.01 -0.06 -0.00 0.01 0.03 -0.00 0.01 0.01 34 1 0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.11 -0.09 36 1 -0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.03 -0.02 0.02 37 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.02 38 1 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.03 -0.05 39 1 -0.00 -0.00 -0.01 0.02 0.00 0.02 0.03 0.00 0.03 40 1 -0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.05 0.01 -0.00 41 1 -0.03 -0.01 -0.01 0.04 0.01 0.01 0.05 0.01 0.01 42 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.04 0.01 0.14 0.01 0.05 -0.06 -0.02 0.10 0.03 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.17 -0.04 0.00 0.17 0.27 0.18 -0.17 0.43 0.08 46 1 -0.12 -0.04 0.08 -0.07 0.18 0.29 -0.07 0.46 0.03 47 1 -0.37 -0.11 0.13 -0.05 0.24 -0.26 -0.05 0.22 0.21 48 1 -0.34 -0.10 0.13 -0.24 0.16 -0.18 0.04 0.23 0.16 40 41 42 A A A Frequencies -- 588.6534 597.2366 619.2381 Red. masses -- 4.6510 1.8214 5.6624 Frc consts -- 0.9495 0.3828 1.2793 IR Inten -- 0.9637 82.5902 3.6634 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 0.06 0.01 0.03 -0.05 -0.06 -0.03 0.09 2 9 0.04 0.05 -0.14 0.01 0.00 -0.03 0.01 -0.06 -0.02 3 9 0.03 -0.02 0.09 -0.00 -0.01 0.02 0.00 0.06 0.02 4 8 0.08 -0.02 -0.00 -0.00 0.04 -0.04 0.01 0.05 0.03 5 7 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.02 -0.06 -0.04 -0.01 0.02 0.04 0.04 0.04 -0.12 7 7 0.01 -0.00 0.01 0.01 0.02 0.02 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.02 9 7 0.00 0.03 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 -0.04 0.03 -0.03 0.00 -0.01 -0.03 0.02 -0.11 -0.03 11 6 0.02 0.11 -0.12 -0.05 -0.05 0.06 0.17 -0.03 0.07 12 6 -0.02 0.00 -0.04 -0.01 -0.03 -0.07 -0.02 -0.09 -0.11 13 6 -0.08 -0.04 0.08 -0.02 -0.00 0.02 0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.02 0.03 0.01 0.05 0.05 15 6 -0.04 0.20 -0.01 -0.00 -0.11 0.01 0.12 0.02 -0.02 16 6 -0.18 -0.08 -0.03 -0.06 0.03 0.01 -0.09 0.32 0.09 17 6 0.12 -0.01 0.09 0.04 -0.01 0.02 0.00 -0.02 -0.00 18 6 0.01 -0.07 -0.03 -0.00 0.04 0.03 -0.01 0.02 -0.07 19 6 -0.20 -0.04 0.03 -0.05 -0.03 0.00 -0.02 0.00 0.01 20 6 0.13 0.02 0.06 0.04 0.00 0.02 -0.01 0.07 0.01 21 6 0.01 -0.00 0.01 0.01 0.02 0.02 0.02 0.05 0.02 22 6 -0.01 0.03 -0.02 0.02 -0.02 0.03 -0.05 0.00 -0.09 23 6 0.03 0.03 -0.01 0.00 0.01 -0.00 0.07 -0.29 -0.07 24 6 -0.02 0.08 0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.04 -0.02 0.04 27 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 28 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.09 0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.01 31 6 0.03 -0.08 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.04 32 1 0.03 0.07 -0.13 -0.07 -0.02 0.06 0.21 -0.02 0.11 33 1 -0.02 -0.00 -0.03 -0.01 -0.03 -0.06 -0.00 -0.08 -0.24 34 1 -0.02 -0.02 -0.05 -0.00 -0.06 -0.08 0.10 -0.08 -0.05 35 1 -0.01 -0.23 -0.16 0.02 0.14 0.12 -0.06 0.06 -0.00 36 1 -0.04 -0.08 0.03 0.03 0.02 -0.04 -0.08 0.25 0.17 37 1 -0.06 0.01 0.13 0.04 0.01 -0.05 -0.09 -0.05 -0.13 38 1 0.35 0.04 0.08 0.70 0.23 0.50 -0.18 0.01 0.05 39 1 0.21 0.01 0.18 0.09 0.01 0.08 -0.01 0.05 0.02 40 1 -0.31 -0.02 -0.07 -0.06 -0.08 -0.03 -0.04 -0.02 -0.02 41 1 0.21 0.03 0.03 0.06 0.02 0.01 -0.10 0.46 0.11 42 1 0.02 0.00 0.02 0.04 0.04 0.04 0.06 0.12 0.07 43 1 -0.01 0.23 -0.01 0.00 -0.13 0.04 0.03 0.03 -0.15 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.19 -0.04 -0.01 0.07 0.01 -0.03 -0.01 0.04 46 1 0.03 -0.18 -0.04 -0.01 0.07 0.00 0.00 -0.00 0.03 47 1 0.02 -0.20 -0.06 0.00 0.09 0.02 -0.07 -0.01 0.01 48 1 0.01 -0.18 -0.05 0.01 0.08 0.02 -0.05 -0.00 0.00 43 44 45 A A A Frequencies -- 626.5002 631.9219 645.5699 Red. masses -- 1.9708 5.3806 3.1550 Frc consts -- 0.4558 1.2659 0.7747 IR Inten -- 81.0937 11.0862 20.6999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.05 -0.05 -0.00 0.11 -0.01 -0.01 -0.02 2 9 -0.02 -0.01 0.04 0.01 0.04 -0.00 -0.01 0.02 -0.01 3 9 -0.01 -0.00 -0.03 0.11 -0.02 0.03 -0.05 -0.03 -0.01 4 8 -0.08 -0.03 0.01 0.04 -0.00 -0.02 0.02 0.06 0.03 5 7 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.05 -0.02 6 7 0.03 0.01 -0.05 0.06 0.05 -0.12 -0.01 0.00 0.00 7 7 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.05 0.06 0.06 8 7 0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 0.00 -0.04 9 7 0.02 0.01 -0.00 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 -0.00 -0.02 0.04 0.01 0.03 -0.00 0.00 -0.10 -0.05 11 6 0.06 -0.02 -0.00 0.13 0.05 0.01 0.02 -0.07 0.07 12 6 0.01 0.02 0.03 0.00 0.02 0.01 -0.03 -0.11 -0.13 13 6 0.02 0.03 -0.03 -0.11 0.02 0.00 0.04 -0.00 0.02 14 6 0.00 -0.02 -0.02 0.03 0.05 0.06 -0.01 0.01 0.02 15 6 0.03 0.11 -0.01 0.17 -0.21 -0.10 -0.01 0.08 0.05 16 6 0.07 0.00 -0.01 -0.08 -0.14 0.00 0.03 0.02 -0.01 17 6 -0.03 -0.00 -0.05 -0.07 0.06 -0.03 0.03 0.11 0.07 18 6 0.01 -0.05 -0.04 -0.03 0.16 -0.02 0.01 -0.05 -0.02 19 6 0.08 -0.00 -0.01 -0.10 -0.08 0.03 0.04 -0.06 -0.04 20 6 -0.04 -0.03 -0.02 -0.02 -0.07 -0.10 0.07 -0.10 0.03 21 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.06 0.04 22 6 -0.02 0.02 -0.03 -0.03 -0.04 -0.08 -0.01 0.01 -0.00 23 6 -0.03 0.06 0.03 0.01 0.23 0.05 -0.07 0.19 0.04 24 6 -0.01 0.01 0.01 -0.00 -0.04 0.01 0.00 0.01 0.00 25 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.01 26 6 -0.02 0.01 0.02 -0.05 -0.06 0.04 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 28 6 -0.02 -0.02 -0.00 -0.08 0.01 0.01 -0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 0.01 -0.05 -0.02 -0.00 0.02 0.00 31 6 0.01 -0.00 -0.02 0.01 0.03 -0.04 -0.00 -0.00 -0.00 32 1 0.12 -0.06 0.02 0.17 0.05 0.05 0.02 -0.04 0.08 33 1 0.01 0.04 0.02 -0.00 0.01 0.07 -0.02 -0.09 -0.26 34 1 0.03 0.05 0.05 -0.04 -0.01 -0.03 0.08 -0.12 -0.08 35 1 -0.02 -0.07 -0.07 -0.01 -0.01 -0.00 -0.04 0.13 0.06 36 1 -0.04 0.05 0.04 -0.01 0.09 0.13 -0.03 0.14 0.03 37 1 -0.06 -0.05 -0.05 -0.01 0.03 0.05 -0.03 -0.05 -0.16 38 1 0.70 0.16 0.51 -0.04 -0.03 -0.11 -0.45 -0.05 -0.12 39 1 -0.04 0.01 -0.05 -0.01 -0.03 -0.01 0.03 -0.01 0.02 40 1 0.15 -0.07 0.03 -0.20 -0.21 -0.12 0.14 -0.29 -0.05 41 1 -0.07 -0.12 -0.02 -0.04 -0.42 -0.15 0.21 -0.41 -0.07 42 1 0.04 -0.00 0.01 -0.03 -0.03 -0.02 0.11 0.17 0.12 43 1 -0.01 0.15 -0.03 0.11 -0.32 -0.21 -0.04 0.13 0.03 44 1 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.02 -0.04 45 1 -0.01 -0.05 0.00 -0.06 0.07 0.07 0.01 -0.03 -0.00 46 1 0.00 -0.04 -0.00 -0.01 0.07 0.05 0.01 -0.02 -0.00 47 1 -0.02 -0.08 -0.01 -0.12 0.16 0.07 0.01 -0.06 -0.02 48 1 -0.01 -0.07 -0.02 -0.07 0.15 0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.6609 673.7222 693.3509 Red. masses -- 7.4376 3.7805 3.9975 Frc consts -- 1.9069 1.0110 1.1323 IR Inten -- 0.2982 18.8727 10.7509 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.02 0.04 -0.02 -0.02 -0.03 0.07 5 7 0.01 0.01 0.00 0.19 0.12 0.15 0.00 0.01 0.01 6 7 0.01 -0.02 0.07 -0.01 0.03 0.00 0.05 -0.15 -0.05 7 7 -0.00 -0.00 -0.00 -0.12 -0.05 -0.06 0.07 0.04 0.05 8 7 0.00 0.00 0.00 0.09 0.14 0.08 0.11 0.07 0.08 9 7 0.01 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.00 0.02 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.03 -0.00 -0.01 0.03 -0.06 0.05 -0.04 0.07 -0.06 12 6 0.00 0.00 0.00 0.06 -0.09 -0.01 -0.06 -0.01 -0.08 13 6 0.00 0.01 0.00 0.00 -0.03 -0.00 0.04 -0.00 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.03 0.01 0.04 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.01 -0.01 -0.00 -0.03 0.04 0.01 0.06 0.03 -0.01 17 6 0.01 -0.01 0.00 -0.00 0.03 0.01 0.06 0.02 0.02 18 6 0.01 -0.02 0.03 0.01 -0.07 -0.02 -0.04 0.23 0.06 19 6 0.00 0.01 -0.00 -0.02 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.00 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.01 0.06 21 6 -0.01 -0.01 -0.00 -0.16 -0.08 -0.13 -0.06 -0.05 -0.03 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.05 -0.00 23 6 -0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.03 -0.00 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 0.00 -0.04 0.02 -0.03 -0.08 -0.09 -0.07 26 6 -0.16 -0.11 0.28 -0.00 0.02 0.00 0.01 -0.08 -0.02 27 6 0.36 0.06 0.05 -0.01 0.02 0.01 0.01 -0.07 -0.02 28 6 -0.30 -0.06 -0.01 0.01 -0.01 -0.00 -0.01 0.05 0.02 29 6 0.20 0.11 -0.25 0.00 -0.01 -0.00 -0.01 0.05 0.02 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.02 31 6 -0.14 0.04 -0.25 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 -0.05 -0.00 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 0.00 -0.00 0.01 0.08 -0.24 0.03 -0.03 -0.04 -0.26 34 1 -0.01 0.00 0.00 0.02 -0.11 -0.04 0.08 0.04 0.01 35 1 0.00 -0.00 -0.00 -0.03 0.10 0.05 0.02 -0.09 -0.05 36 1 0.01 -0.04 -0.03 -0.02 0.11 0.02 0.01 -0.08 -0.03 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 0.00 0.00 -0.01 0.01 0.05 0.10 0.03 -0.03 0.03 39 1 0.01 -0.01 0.00 0.01 0.03 0.02 0.05 0.02 0.01 40 1 0.00 0.04 0.01 -0.02 -0.11 -0.04 0.16 -0.00 0.06 41 1 0.01 0.03 0.01 0.03 -0.07 -0.02 0.11 0.01 0.04 42 1 -0.02 -0.02 -0.01 -0.54 -0.32 -0.40 -0.18 -0.17 -0.14 43 1 -0.06 -0.00 0.13 -0.04 0.15 0.03 0.09 -0.39 -0.08 44 1 0.00 -0.00 0.00 -0.11 -0.06 -0.10 -0.29 -0.24 -0.22 45 1 -0.08 -0.10 0.29 0.00 -0.02 -0.01 -0.01 0.04 0.01 46 1 0.34 0.04 0.08 -0.00 -0.02 -0.00 -0.01 0.02 0.00 47 1 -0.27 -0.04 -0.07 0.02 -0.08 -0.02 -0.05 0.25 0.08 48 1 0.15 0.09 -0.25 0.01 -0.07 -0.02 -0.05 0.24 0.07 49 50 51 A A A Frequencies -- 699.8543 718.4981 725.7152 Red. masses -- 4.0847 5.3705 4.3771 Frc consts -- 1.1788 1.6335 1.3582 IR Inten -- 32.8591 11.9564 8.5507 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.03 0.01 3 9 0.03 0.01 0.01 0.11 0.02 0.02 -0.00 0.00 0.00 4 8 0.01 0.00 -0.02 0.02 0.03 -0.09 0.01 0.04 -0.02 5 7 -0.10 -0.06 -0.08 -0.04 -0.05 -0.04 -0.00 -0.04 -0.00 6 7 -0.03 0.11 0.03 -0.06 -0.16 0.04 0.04 -0.02 -0.04 7 7 0.18 0.11 0.12 0.03 0.04 0.02 -0.01 0.04 0.02 8 7 0.15 0.08 0.11 0.01 0.02 0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.03 0.02 0.15 -0.03 0.03 0.02 -0.04 -0.03 11 6 0.01 -0.01 0.01 0.12 -0.07 0.05 0.01 -0.12 0.08 12 6 -0.02 0.07 0.01 0.09 0.03 0.14 0.05 -0.12 -0.03 13 6 -0.02 0.02 0.01 -0.01 -0.10 0.00 -0.07 0.31 0.08 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.02 15 6 0.02 -0.10 -0.00 -0.08 0.18 0.20 0.03 0.09 0.01 16 6 -0.02 -0.03 -0.00 -0.08 0.05 0.03 0.05 -0.25 -0.06 17 6 -0.03 -0.02 -0.01 -0.13 -0.00 0.02 0.02 -0.08 -0.02 18 6 0.03 -0.14 -0.03 -0.07 0.12 0.01 0.01 0.03 -0.00 19 6 -0.03 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.07 0.02 20 6 -0.03 0.02 -0.02 -0.09 -0.04 -0.10 -0.02 0.13 0.03 21 6 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.00 0.03 -0.02 22 6 -0.01 0.03 0.00 0.01 -0.06 -0.03 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 0.04 0.04 0.00 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.07 0.03 -0.00 0.05 0.01 25 6 -0.14 -0.15 -0.11 -0.04 -0.00 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.02 0.04 -0.06 -0.03 -0.00 -0.03 0.00 27 6 -0.01 0.05 0.01 0.03 -0.07 -0.00 -0.01 -0.04 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.07 0.00 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.01 0.00 0.06 0.02 -0.02 0.03 0.01 30 6 -0.01 0.06 0.02 0.02 -0.09 -0.03 0.01 -0.05 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 0.01 0.02 -0.00 32 1 -0.00 0.00 0.01 0.02 -0.06 -0.03 0.05 -0.08 0.14 33 1 -0.06 0.19 0.07 0.03 0.16 0.39 0.04 -0.11 0.05 34 1 -0.04 0.06 0.00 -0.09 0.01 0.05 -0.01 -0.18 -0.09 35 1 0.00 0.02 0.01 -0.11 -0.03 -0.13 -0.02 0.19 0.11 36 1 0.01 -0.00 -0.00 -0.11 0.20 0.17 -0.01 0.13 -0.02 37 1 0.02 -0.00 -0.01 -0.11 -0.14 -0.23 0.00 -0.10 -0.23 38 1 -0.09 -0.03 -0.10 -0.02 0.03 0.01 -0.11 0.03 0.02 39 1 -0.03 -0.05 -0.02 -0.14 0.07 0.04 0.11 -0.42 -0.09 40 1 -0.07 0.05 -0.01 -0.15 -0.14 -0.12 -0.11 0.42 0.10 41 1 -0.05 0.00 -0.02 -0.16 -0.01 -0.07 0.03 -0.09 -0.02 42 1 -0.09 -0.13 -0.08 0.04 0.04 0.01 -0.02 0.07 -0.01 43 1 -0.04 0.20 0.04 -0.05 0.07 0.02 -0.03 0.18 0.02 44 1 -0.48 -0.41 -0.36 -0.10 -0.05 -0.06 -0.03 0.01 -0.04 45 1 0.00 -0.02 -0.00 0.06 -0.05 -0.02 -0.01 -0.07 -0.01 46 1 0.00 -0.00 -0.00 0.03 -0.06 -0.01 -0.01 -0.05 -0.01 47 1 0.03 -0.16 -0.04 0.01 0.21 0.03 -0.02 0.07 0.03 48 1 0.03 -0.15 -0.04 -0.03 0.20 0.06 -0.03 0.09 0.03 52 53 54 A A A Frequencies -- 738.2968 756.9360 778.4602 Red. masses -- 2.0304 7.2521 3.0328 Frc consts -- 0.6521 2.4481 1.0829 IR Inten -- 27.6540 2.9191 51.1480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.01 0.05 0.02 0.04 -0.03 5 7 0.00 0.01 0.00 0.02 0.01 0.02 -0.00 0.07 0.01 6 7 -0.00 0.07 0.00 0.02 0.03 -0.01 0.04 -0.04 -0.02 7 7 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.05 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.04 0.02 -0.02 10 6 -0.02 0.02 0.00 -0.03 0.00 -0.02 -0.01 0.03 -0.01 11 6 -0.03 0.01 -0.01 -0.06 0.04 -0.03 -0.04 -0.10 0.08 12 6 -0.02 0.03 -0.01 -0.03 -0.06 -0.08 -0.08 0.15 -0.05 13 6 0.01 -0.03 -0.01 0.03 -0.02 0.18 0.00 -0.01 0.01 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.06 -0.03 15 6 0.01 -0.05 -0.04 0.00 -0.03 -0.07 0.01 0.07 0.01 16 6 -0.00 0.02 0.01 0.08 0.02 -0.05 -0.00 0.01 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.17 0.39 -0.01 -0.01 0.02 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.01 0.02 0.14 0.02 19 6 0.00 -0.01 0.00 0.18 0.08 -0.13 0.00 0.00 -0.01 20 6 0.02 -0.01 0.00 -0.16 -0.03 -0.01 0.00 -0.01 0.00 21 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.03 0.04 22 6 0.02 -0.09 -0.02 0.00 -0.00 0.01 0.04 -0.12 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.12 0.03 -0.00 0.01 0.00 0.07 -0.09 -0.05 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.04 -0.04 0.01 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.07 27 6 0.01 -0.07 -0.02 -0.00 -0.00 -0.00 -0.06 0.02 -0.04 28 6 -0.02 0.07 0.02 -0.01 0.00 0.00 0.01 -0.07 0.04 29 6 -0.02 0.07 0.02 -0.00 0.01 0.00 -0.03 -0.06 -0.05 30 6 0.03 -0.14 -0.04 0.00 -0.01 -0.00 -0.04 0.09 0.04 31 6 -0.01 0.04 0.01 -0.00 0.00 -0.00 0.04 -0.02 -0.02 32 1 -0.02 0.02 0.01 -0.03 0.04 -0.02 -0.01 -0.05 0.13 33 1 -0.02 0.02 -0.04 -0.01 -0.11 -0.15 -0.09 0.14 -0.01 34 1 -0.00 0.04 0.00 0.03 -0.07 -0.05 -0.09 0.17 -0.04 35 1 0.03 0.02 0.04 0.05 -0.00 0.04 0.01 0.15 0.10 36 1 0.03 -0.05 -0.05 0.04 -0.10 -0.07 0.04 -0.01 -0.15 37 1 0.03 0.03 0.04 0.04 0.08 0.13 0.05 -0.10 -0.21 38 1 0.00 -0.01 -0.02 0.09 0.01 0.07 -0.06 0.02 -0.06 39 1 0.01 0.05 -0.00 -0.29 -0.16 0.42 -0.01 0.02 0.03 40 1 0.02 -0.04 -0.00 0.25 0.09 -0.08 -0.00 -0.01 -0.01 41 1 0.01 0.02 0.01 0.08 0.04 -0.07 0.01 0.03 0.01 42 1 0.00 -0.02 0.00 -0.03 0.01 -0.01 0.00 -0.09 0.02 43 1 -0.16 0.81 0.17 -0.00 0.04 0.02 -0.12 0.61 0.12 44 1 0.01 -0.00 0.01 0.02 0.01 0.00 0.04 -0.03 0.03 45 1 0.03 -0.27 -0.07 -0.00 -0.03 -0.01 -0.13 0.24 0.14 46 1 0.03 -0.20 -0.06 0.01 -0.02 -0.01 -0.15 0.26 0.10 47 1 -0.02 0.11 0.03 -0.01 -0.00 0.00 0.01 0.01 0.03 48 1 -0.03 0.16 0.04 0.00 0.00 -0.00 -0.01 0.04 -0.02 55 56 57 A A A Frequencies -- 782.2230 785.1540 787.1749 Red. masses -- 2.6042 4.5347 4.1781 Frc consts -- 0.9388 1.6471 1.5254 IR Inten -- 16.0577 2.1753 16.6096 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.00 0.01 0.01 -0.04 -0.03 0.01 -0.06 2 9 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 3 9 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.02 -0.03 0.03 -0.01 0.00 0.03 -0.03 -0.04 0.07 5 7 0.00 -0.05 -0.01 0.02 0.12 0.03 0.02 0.01 0.01 6 7 -0.02 -0.01 -0.01 -0.06 -0.00 0.00 -0.08 -0.03 0.16 7 7 -0.01 0.04 0.00 0.00 -0.08 -0.01 -0.01 -0.00 -0.00 8 7 -0.02 0.04 -0.01 0.04 -0.07 0.01 -0.00 0.00 -0.00 9 7 -0.05 -0.01 0.02 -0.09 -0.03 0.04 0.08 0.03 -0.04 10 6 0.00 -0.02 0.01 -0.04 0.02 0.00 -0.02 -0.01 0.01 11 6 0.03 0.08 -0.07 0.19 -0.02 0.04 0.15 0.11 -0.08 12 6 0.07 -0.12 0.04 -0.17 0.16 -0.16 -0.03 -0.04 -0.06 13 6 -0.00 0.01 -0.00 -0.02 0.07 0.02 -0.01 0.05 0.01 14 6 0.01 0.06 0.03 0.05 -0.02 -0.02 0.04 0.05 0.01 15 6 -0.01 -0.04 -0.02 0.03 -0.04 0.10 -0.02 -0.12 0.18 16 6 0.01 -0.00 -0.00 0.02 -0.04 -0.01 0.02 -0.02 -0.01 17 6 0.01 0.00 -0.02 -0.00 0.00 0.02 0.00 0.01 -0.00 18 6 -0.07 0.10 0.04 -0.10 -0.03 -0.01 0.04 0.03 -0.08 19 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.01 0.03 0.01 21 6 0.01 0.02 -0.03 -0.02 -0.04 0.06 -0.00 0.00 0.00 22 6 0.01 -0.14 -0.00 -0.03 -0.01 0.01 0.03 0.01 -0.11 23 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.00 24 6 -0.03 -0.11 -0.00 -0.09 -0.02 0.04 0.09 0.02 -0.04 25 6 -0.03 0.03 -0.01 0.06 -0.06 0.02 0.00 0.00 -0.00 26 6 -0.00 0.04 -0.07 -0.00 0.04 -0.14 0.03 -0.03 0.15 27 6 0.06 0.02 0.05 0.11 -0.01 0.10 -0.11 0.00 -0.08 28 6 0.01 -0.03 -0.07 0.00 0.04 -0.11 0.03 -0.03 0.11 29 6 0.05 -0.05 0.02 0.08 -0.00 0.08 -0.08 0.00 -0.07 30 6 0.01 0.09 0.01 0.05 0.01 -0.03 -0.05 -0.01 0.02 31 6 -0.03 -0.04 0.01 -0.07 -0.02 0.04 0.07 0.02 -0.02 32 1 0.01 0.05 -0.10 0.18 -0.14 -0.04 0.05 -0.05 -0.26 33 1 0.07 -0.12 -0.00 -0.15 0.11 -0.24 -0.01 -0.09 -0.18 34 1 0.08 -0.14 0.04 -0.08 0.20 -0.11 0.05 -0.04 -0.02 35 1 -0.00 -0.12 -0.07 -0.10 -0.17 -0.22 -0.08 -0.34 -0.30 36 1 -0.02 -0.00 0.11 -0.12 0.20 0.27 -0.12 0.10 0.35 37 1 -0.03 0.10 0.20 -0.13 -0.13 -0.12 -0.15 0.04 0.21 38 1 0.05 -0.02 0.04 0.02 0.01 0.02 0.09 -0.02 0.07 39 1 0.01 -0.01 -0.02 0.05 -0.20 -0.02 0.04 -0.13 -0.03 40 1 0.01 0.01 0.01 0.02 0.09 0.03 0.03 0.06 0.03 41 1 -0.01 -0.02 -0.00 0.06 -0.19 -0.04 0.03 -0.14 -0.03 42 1 -0.00 0.07 -0.01 -0.04 -0.15 0.00 -0.02 -0.01 -0.01 43 1 -0.15 0.70 0.16 0.00 0.02 -0.02 -0.06 0.14 -0.03 44 1 -0.03 0.02 -0.02 0.08 -0.03 0.05 0.01 0.01 0.01 45 1 0.03 0.26 -0.00 0.16 0.04 -0.14 -0.10 -0.07 0.14 46 1 0.06 0.28 0.05 0.21 0.02 -0.04 -0.21 -0.06 0.08 47 1 -0.02 0.02 -0.03 -0.04 0.00 -0.06 0.09 -0.00 0.03 48 1 -0.00 0.03 0.05 -0.00 -0.03 0.07 -0.01 0.01 -0.07 58 59 60 A A A Frequencies -- 837.2546 844.7991 850.7819 Red. masses -- 1.4164 1.4370 1.3734 Frc consts -- 0.5850 0.6042 0.5857 IR Inten -- 0.3500 78.9198 13.3248 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.09 0.40 0.08 -0.04 0.17 0.04 -0.00 0.00 0.00 40 1 0.13 -0.57 -0.14 -0.16 0.74 0.18 -0.00 0.00 0.00 41 1 -0.12 0.61 0.15 -0.11 0.53 0.13 -0.00 0.01 0.00 42 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.11 0.62 0.18 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.24 -0.07 47 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.11 0.60 0.17 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.24 -0.07 61 62 63 A A A Frequencies -- 873.7830 878.8761 884.9254 Red. masses -- 1.6067 1.4251 5.2919 Frc consts -- 0.7228 0.6486 2.4416 IR Inten -- 34.8057 18.5151 40.4871 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.16 -0.03 -0.02 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 0.00 0.03 0.02 0.02 -0.00 -0.02 -0.01 6 7 -0.01 0.02 0.00 0.00 -0.00 0.00 0.05 -0.02 0.12 7 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 8 7 0.00 -0.00 -0.00 0.03 0.02 0.02 -0.01 0.00 -0.00 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.09 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 18 6 0.01 -0.08 -0.02 0.00 0.00 -0.00 0.16 0.05 -0.09 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 -0.12 -0.10 -0.09 0.02 0.01 0.00 22 6 -0.02 0.02 0.01 0.01 0.00 -0.00 0.34 0.11 -0.13 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.03 -0.02 25 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 26 6 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.05 0.01 -0.09 27 6 0.02 -0.09 -0.03 0.00 -0.00 0.00 0.05 -0.03 0.12 28 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.14 -0.00 -0.11 29 6 0.02 -0.11 -0.04 0.00 -0.00 0.00 0.01 -0.06 0.17 30 6 -0.01 0.07 0.02 0.00 0.00 -0.00 0.03 0.02 -0.01 31 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.05 -0.01 33 1 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 0.06 36 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.04 -0.12 -0.15 37 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.02 0.01 38 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.03 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 41 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 -0.01 -0.00 -0.00 0.64 0.52 0.51 -0.06 -0.05 -0.06 43 1 -0.01 -0.08 -0.01 0.01 0.00 -0.01 0.56 0.15 -0.30 44 1 -0.00 -0.00 -0.00 0.09 0.08 0.07 -0.02 -0.01 -0.01 45 1 -0.02 0.11 0.04 0.00 0.00 -0.00 0.03 0.07 -0.08 46 1 -0.11 0.55 0.15 0.00 0.00 0.00 0.06 0.03 0.12 47 1 -0.02 0.13 0.04 -0.01 0.00 0.00 -0.23 0.01 0.01 48 1 -0.13 0.71 0.20 -0.01 0.00 0.01 -0.16 -0.01 0.18 64 65 66 A A A Frequencies -- 912.6071 928.7059 932.7832 Red. masses -- 1.4068 2.8187 4.2406 Frc consts -- 0.6903 1.4324 2.1739 IR Inten -- 6.0335 18.6124 2.6063 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.03 0.01 0.00 -0.06 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.08 0.04 -0.13 0.04 0.02 -0.07 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 0.03 -0.00 0.07 -0.11 0.02 -0.18 7 7 0.02 0.02 0.01 0.03 0.01 -0.05 0.02 0.01 -0.03 8 7 0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.14 -0.01 -0.02 -0.07 -0.02 -0.01 11 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.00 0.01 -0.11 -0.04 0.21 -0.06 -0.02 0.10 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.05 0.03 0.03 15 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.01 -0.01 -0.04 16 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.13 -0.04 0.06 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.02 0.01 -0.01 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.00 -0.04 0.01 -0.00 -0.02 22 6 -0.00 -0.00 -0.00 -0.12 -0.01 -0.08 0.30 0.02 0.21 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.06 -0.01 0.02 25 6 -0.12 -0.10 -0.09 -0.00 0.01 0.02 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.01 0.05 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.01 0.06 29 6 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.03 -0.10 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 0.00 0.00 0.06 -0.05 0.02 0.04 -0.14 -0.07 33 1 -0.00 0.00 -0.02 -0.02 -0.01 -0.43 -0.02 0.01 -0.23 34 1 0.02 0.01 0.03 0.38 0.23 0.54 0.19 0.13 0.28 35 1 -0.00 0.00 0.00 -0.04 0.05 0.01 -0.07 -0.08 -0.12 36 1 -0.00 0.00 0.00 -0.02 0.10 0.06 -0.07 0.17 0.25 37 1 0.00 -0.00 -0.00 -0.02 -0.06 -0.11 -0.10 -0.05 -0.02 38 1 -0.00 0.00 -0.01 0.11 0.04 -0.15 0.04 0.02 -0.07 39 1 -0.00 -0.00 -0.00 0.05 -0.01 0.07 0.03 -0.02 0.03 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.04 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.03 0.04 0.02 42 1 -0.10 -0.09 -0.08 0.08 -0.05 -0.04 0.04 -0.02 -0.02 43 1 -0.00 -0.00 -0.00 -0.21 -0.03 -0.01 0.55 0.10 0.02 44 1 0.64 0.52 0.51 -0.10 -0.02 -0.00 -0.05 -0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.08 -0.00 0.06 46 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.05 47 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 0.11 0.05 0.02 48 1 -0.00 -0.00 0.00 -0.02 -0.02 0.03 0.07 0.05 -0.10 67 68 69 A A A Frequencies -- 977.4728 981.7102 982.5694 Red. masses -- 1.6886 1.3258 3.8656 Frc consts -- 0.9506 0.7528 2.1989 IR Inten -- 4.0292 0.0158 23.2517 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.02 5 7 0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.06 0.00 0.08 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.11 0.12 0.02 8 7 -0.06 0.06 0.02 0.00 -0.00 -0.00 0.23 -0.19 -0.10 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 11 6 0.02 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.01 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.04 13 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 14 6 0.01 -0.06 -0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.02 -0.11 -0.03 -0.00 0.00 0.00 0.02 -0.09 -0.02 18 6 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.03 20 6 -0.01 0.07 0.05 0.00 -0.00 -0.00 -0.01 0.05 0.04 21 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.03 -0.09 0.13 22 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.17 -0.16 26 6 0.00 0.00 0.00 -0.02 0.11 0.03 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.01 0.02 -0.12 -0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.08 0.08 0.00 0.00 0.00 0.01 -0.07 -0.03 33 1 0.03 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 34 1 -0.01 -0.09 -0.06 -0.00 0.00 -0.00 0.07 -0.06 0.07 35 1 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 36 1 0.00 0.03 -0.05 0.00 -0.00 -0.00 -0.01 0.03 0.06 37 1 0.01 -0.10 -0.18 0.00 -0.00 -0.00 -0.02 0.01 0.02 38 1 0.05 -0.02 -0.14 0.00 0.00 0.00 -0.06 -0.01 -0.01 39 1 -0.22 0.73 0.12 0.00 -0.01 -0.00 -0.19 0.57 0.08 40 1 -0.04 0.08 -0.02 0.00 -0.00 0.00 -0.06 0.07 -0.04 41 1 0.13 -0.45 -0.09 -0.00 0.01 0.00 0.09 -0.32 -0.05 42 1 0.06 -0.03 -0.05 -0.00 0.00 0.00 -0.27 0.19 0.14 43 1 0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 44 1 0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.19 0.28 -0.06 45 1 0.00 -0.01 0.00 0.10 -0.61 -0.18 -0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.01 -0.07 -0.02 -0.00 -0.00 0.00 47 1 0.01 0.01 0.01 -0.13 0.70 0.20 -0.00 0.00 0.00 48 1 0.00 0.01 -0.01 -0.02 0.08 0.02 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 993.0660 996.6259 1002.9917 Red. masses -- 2.5028 2.3621 1.3301 Frc consts -- 1.4542 1.3824 0.7884 IR Inten -- 31.4705 40.0700 0.2868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.06 -0.00 0.00 -0.00 3 9 -0.05 -0.01 -0.02 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 5 7 -0.02 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.04 -0.03 -0.02 0.02 -0.01 -0.01 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.06 0.13 -0.01 0.00 0.06 -0.00 0.00 -0.00 0.00 11 6 0.04 0.09 0.07 0.03 0.08 0.04 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 -0.05 -0.06 0.01 0.05 0.00 -0.04 0.00 0.00 0.00 14 6 -0.00 -0.12 -0.06 -0.02 -0.08 -0.05 -0.00 -0.00 -0.00 15 6 0.04 -0.02 0.06 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.02 -0.00 -0.04 0.00 0.00 0.00 17 6 0.00 0.05 0.03 -0.03 0.05 -0.00 0.00 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.01 0.11 -0.05 0.04 -0.15 -0.00 -0.00 0.00 20 6 0.01 0.01 -0.13 0.00 -0.07 0.16 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 0.03 -0.00 0.02 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.00 0.02 0.01 25 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 0.02 0.00 0.02 0.02 0.00 0.01 0.00 -0.02 -0.01 29 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.02 0.10 0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.04 0.32 0.20 -0.00 0.30 0.15 -0.00 0.00 0.00 33 1 0.05 -0.10 0.02 -0.00 -0.04 -0.15 -0.00 -0.00 -0.00 34 1 0.01 -0.15 -0.05 0.10 -0.07 0.06 0.00 -0.00 0.00 35 1 -0.01 0.14 0.06 0.01 0.10 0.06 0.00 -0.00 -0.00 36 1 0.04 -0.00 -0.21 0.05 -0.05 -0.21 0.00 -0.00 -0.00 37 1 0.08 -0.18 -0.36 0.08 -0.10 -0.22 0.00 0.00 0.00 38 1 0.11 -0.01 -0.16 0.11 -0.00 -0.04 -0.00 -0.00 0.00 39 1 0.30 -0.29 0.16 -0.19 -0.36 -0.34 0.00 0.00 0.00 40 1 0.26 -0.05 0.29 -0.29 -0.00 -0.39 0.00 -0.00 0.00 41 1 0.01 0.16 -0.10 -0.08 0.12 0.23 -0.00 -0.00 -0.00 42 1 -0.07 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 43 1 0.03 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.04 0.03 -0.00 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.06 -0.02 46 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.13 0.71 0.19 47 1 0.03 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.05 0.01 48 1 0.00 0.01 -0.02 0.00 0.00 -0.02 0.11 -0.60 -0.17 73 74 75 A A A Frequencies -- 1020.8843 1036.7136 1043.1702 Red. masses -- 2.4814 2.9055 2.2222 Frc consts -- 1.5237 1.8399 1.4248 IR Inten -- 42.6230 8.5221 72.6782 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.03 -0.06 5 7 0.01 0.04 0.03 0.00 0.00 0.01 0.01 -0.03 -0.00 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 -0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 0.04 8 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.11 0.04 0.02 0.02 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 -0.00 0.00 0.01 0.02 -0.05 -0.04 0.14 12 6 -0.14 -0.05 0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 13 6 0.08 0.07 0.04 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.09 -0.01 -0.06 0.00 -0.01 -0.02 -0.02 0.05 -0.12 15 6 0.03 0.01 0.05 -0.00 -0.00 0.01 0.07 0.01 0.12 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.04 0.18 -0.01 0.00 -0.02 27 6 0.00 -0.00 0.01 -0.11 0.03 -0.16 0.01 -0.00 0.01 28 6 0.02 -0.00 0.02 -0.12 0.02 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.01 -0.03 0.07 -0.04 0.19 -0.01 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 0.33 0.10 -0.03 0.02 0.00 -0.03 -0.42 -0.07 33 1 -0.11 0.09 -0.36 -0.01 -0.01 -0.06 0.01 -0.11 -0.08 34 1 0.24 0.08 0.23 0.04 -0.03 0.02 0.02 -0.09 -0.05 35 1 0.13 0.06 0.16 0.00 -0.03 -0.03 0.12 -0.41 -0.24 36 1 0.11 -0.30 -0.38 -0.00 -0.01 -0.01 0.01 -0.36 -0.05 37 1 0.16 0.15 0.14 -0.00 -0.01 -0.01 -0.06 0.21 0.45 38 1 -0.08 -0.01 0.15 0.01 -0.00 -0.02 0.02 0.03 -0.10 39 1 -0.05 0.22 0.05 -0.00 -0.01 -0.01 0.01 -0.08 -0.03 40 1 -0.06 -0.01 0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.05 -0.12 -0.00 0.00 -0.01 -0.05 0.01 0.01 42 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.00 -0.03 43 1 0.04 0.01 -0.02 -0.05 -0.02 0.08 -0.12 -0.05 0.10 44 1 -0.06 0.02 0.04 -0.01 0.01 0.01 0.04 -0.02 -0.04 45 1 -0.00 0.00 -0.00 0.39 0.00 0.21 -0.06 -0.01 -0.02 46 1 0.00 -0.01 0.01 0.08 0.12 -0.45 -0.00 -0.01 0.03 47 1 0.02 -0.00 0.02 0.04 0.14 -0.42 -0.02 -0.01 0.03 48 1 -0.01 0.01 -0.03 0.37 0.02 0.23 -0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1060.2868 1076.5390 1088.6690 Red. masses -- 3.7272 2.9394 2.3035 Frc consts -- 2.4688 2.0071 1.6086 IR Inten -- 39.6883 73.5117 45.4484 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.03 -0.04 0.03 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.06 -0.02 0.16 7 7 -0.19 -0.04 0.29 -0.07 -0.00 0.09 -0.01 0.00 0.01 8 7 0.02 0.02 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.13 -0.03 0.07 0.14 0.03 -0.02 0.10 0.09 11 6 0.04 0.05 -0.02 -0.05 -0.04 -0.01 0.03 -0.07 0.01 12 6 -0.02 0.08 0.01 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.06 0.02 0.00 0.15 0.01 -0.01 0.06 -0.01 0.01 14 6 -0.05 -0.01 -0.01 0.09 -0.02 0.04 -0.02 0.02 0.01 15 6 0.02 -0.01 0.02 -0.08 0.00 -0.09 -0.02 0.03 -0.12 16 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 -0.00 0.03 -0.00 0.01 0.00 18 6 -0.04 -0.01 -0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.04 0.01 -0.03 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 -0.00 0.03 -0.02 0.01 -0.08 -0.01 0.00 -0.03 21 6 0.15 -0.05 -0.14 0.09 -0.03 -0.08 0.01 -0.00 -0.01 22 6 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.09 0.17 0.09 -0.15 -0.02 -0.09 0.26 -0.23 0.11 33 1 -0.03 0.08 0.09 -0.08 0.04 -0.31 -0.00 -0.07 -0.10 34 1 -0.15 0.39 0.08 0.17 -0.08 0.09 0.04 -0.11 -0.04 35 1 0.06 0.08 0.12 -0.14 0.02 -0.13 0.05 -0.00 0.06 36 1 0.05 -0.11 -0.19 -0.09 0.31 0.32 0.02 -0.06 -0.03 37 1 0.09 0.06 0.02 -0.12 -0.19 -0.22 0.02 0.07 0.11 38 1 -0.09 -0.00 0.14 0.10 -0.01 -0.14 0.06 0.01 -0.13 39 1 0.01 0.09 0.04 -0.13 -0.08 -0.10 -0.03 -0.05 -0.05 40 1 0.05 0.02 -0.02 -0.11 -0.05 0.08 -0.04 -0.01 0.00 41 1 -0.01 -0.03 0.04 0.15 0.08 -0.13 -0.01 0.01 -0.03 42 1 0.30 -0.22 -0.16 0.18 -0.12 -0.09 0.01 0.01 -0.01 43 1 0.09 0.04 -0.09 -0.16 -0.07 0.17 0.50 0.21 -0.52 44 1 0.34 -0.16 -0.26 0.11 -0.04 -0.10 0.01 -0.01 -0.01 45 1 0.08 0.01 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.02 0.02 -0.07 -0.03 -0.03 0.11 0.02 0.04 -0.12 47 1 0.04 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.01 48 1 0.05 0.01 -0.00 -0.08 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1122.6161 1134.3711 1145.3178 Red. masses -- 1.7504 1.9005 1.6563 Frc consts -- 1.2997 1.4409 1.2801 IR Inten -- 29.6393 21.8138 49.4656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.02 -0.01 0.03 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 6 7 0.05 0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.01 -0.05 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 -0.10 -0.05 0.07 0.02 0.01 0.06 -0.05 11 6 -0.04 0.00 0.02 0.13 -0.10 -0.11 0.03 -0.07 -0.08 12 6 0.04 0.03 0.04 0.01 0.00 -0.00 -0.01 0.00 0.01 13 6 0.02 0.02 -0.07 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 14 6 0.01 0.01 -0.01 -0.11 0.03 0.07 -0.05 0.02 0.05 15 6 0.06 -0.01 0.07 -0.01 0.02 0.02 0.03 0.01 0.08 16 6 0.00 0.01 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.01 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 18 6 -0.02 -0.01 0.01 -0.00 0.00 -0.03 0.00 -0.00 0.01 19 6 -0.05 -0.03 0.05 -0.02 -0.01 0.02 0.01 0.00 -0.00 20 6 0.06 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.03 -0.00 -0.01 0.04 0.00 0.03 -0.02 -0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 24 6 -0.03 -0.01 0.02 0.01 0.01 -0.03 0.03 -0.01 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 27 6 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.06 -0.01 -0.00 28 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 -0.02 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.04 0.02 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.04 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.15 0.00 -0.07 0.29 -0.15 -0.00 -0.08 -0.06 -0.16 33 1 0.03 0.00 0.09 0.02 -0.04 -0.01 -0.02 0.08 -0.03 34 1 -0.06 0.07 0.01 -0.01 -0.05 -0.04 0.05 -0.09 0.00 35 1 -0.01 -0.07 -0.07 0.13 0.22 0.36 0.04 0.12 0.17 36 1 -0.01 -0.02 0.03 0.08 -0.15 -0.27 0.03 -0.04 -0.09 37 1 -0.04 0.01 0.03 0.18 0.17 0.13 0.07 0.07 0.05 38 1 -0.01 -0.00 0.08 0.11 0.01 -0.15 0.06 -0.01 -0.09 39 1 -0.30 -0.04 -0.18 -0.12 -0.04 -0.10 0.05 -0.01 0.04 40 1 0.12 -0.03 0.22 0.03 -0.01 0.06 -0.05 0.00 -0.06 41 1 0.73 0.22 -0.21 0.26 0.08 -0.07 -0.08 -0.02 0.03 42 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.01 43 1 0.12 0.06 -0.14 -0.21 -0.12 0.23 0.01 0.00 -0.02 44 1 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.00 45 1 0.09 0.01 0.01 -0.22 -0.05 0.01 0.34 0.07 -0.03 46 1 0.00 0.01 -0.04 0.13 0.06 -0.13 -0.32 -0.16 0.38 47 1 0.00 -0.00 0.02 0.12 0.06 -0.14 -0.26 -0.12 0.26 48 1 0.07 0.02 -0.02 -0.24 -0.05 0.02 0.48 0.09 -0.01 82 83 84 A A A Frequencies -- 1149.0100 1173.9544 1186.5446 Red. masses -- 2.0451 1.7799 1.7143 Frc consts -- 1.5908 1.4452 1.4220 IR Inten -- 11.9810 81.0846 35.6438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.02 0.03 -0.01 0.07 0.00 -0.00 0.01 3 9 0.02 0.00 0.01 0.08 0.01 0.02 0.00 0.00 -0.00 4 8 0.04 0.03 -0.06 0.00 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.05 -0.03 -0.07 6 7 -0.09 -0.02 0.03 0.01 0.00 -0.01 0.03 0.01 -0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 -0.05 0.11 0.00 0.00 0.03 -0.06 -0.02 0.07 11 6 0.06 0.08 0.06 -0.00 -0.01 -0.03 -0.03 0.01 -0.08 12 6 0.03 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.03 13 6 -0.00 0.01 -0.00 -0.02 -0.01 0.00 0.09 0.01 0.02 14 6 0.00 -0.02 -0.04 -0.00 -0.00 0.02 0.00 -0.02 0.05 15 6 -0.08 -0.01 -0.11 0.01 0.00 0.02 0.04 -0.01 0.07 16 6 -0.01 0.00 -0.02 -0.09 0.01 -0.11 0.02 0.01 -0.03 17 6 -0.02 -0.00 -0.01 0.04 0.00 0.01 0.01 0.00 0.02 18 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.00 0.01 -0.04 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 -0.03 21 6 -0.03 0.02 0.02 -0.00 -0.00 0.00 -0.03 0.05 -0.01 22 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.03 -0.00 -0.01 -0.10 -0.01 -0.06 0.00 -0.00 0.00 24 6 0.07 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.06 26 6 0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.35 0.04 0.28 -0.07 0.03 -0.07 -0.15 0.01 -0.18 33 1 0.06 -0.20 0.04 -0.00 0.02 -0.03 0.10 -0.38 -0.05 34 1 -0.11 0.15 -0.02 0.01 -0.05 -0.02 -0.19 0.43 0.06 35 1 0.03 -0.04 -0.03 -0.01 0.04 0.03 -0.06 0.14 0.08 36 1 0.01 -0.04 -0.06 0.00 0.03 0.00 -0.00 0.11 0.00 37 1 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.12 38 1 -0.03 0.02 0.06 -0.01 -0.00 -0.03 0.06 0.01 -0.08 39 1 -0.16 -0.01 -0.13 0.26 0.02 0.22 0.03 -0.01 0.03 40 1 0.13 -0.00 0.14 0.65 0.01 0.55 -0.14 -0.01 -0.07 41 1 0.27 0.08 -0.08 -0.25 -0.07 0.06 -0.17 -0.04 0.01 42 1 -0.12 0.11 0.03 0.04 -0.05 0.01 -0.38 0.47 0.00 43 1 -0.13 -0.05 0.16 0.01 0.00 -0.01 0.01 0.01 -0.02 44 1 0.03 -0.03 -0.01 0.03 -0.01 -0.02 -0.05 -0.03 0.09 45 1 0.13 0.03 -0.04 0.01 0.00 0.00 0.04 0.01 0.00 46 1 -0.26 -0.15 0.36 0.01 0.01 -0.01 0.03 0.02 -0.05 47 1 -0.19 -0.08 0.16 0.00 -0.00 0.00 -0.01 -0.01 0.02 48 1 0.28 0.05 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 85 86 87 A A A Frequencies -- 1189.8090 1207.1163 1214.6023 Red. masses -- 1.9383 1.1968 2.5761 Frc consts -- 1.6167 1.0275 2.2392 IR Inten -- 23.9190 12.5837 25.1670 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 5 7 -0.02 0.05 -0.04 0.00 0.00 0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.03 0.01 -0.02 7 7 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.06 0.02 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.06 0.01 0.00 0.02 0.11 0.01 0.20 11 6 -0.02 0.02 -0.04 0.00 0.00 -0.00 -0.06 0.02 -0.08 12 6 0.03 -0.04 0.00 -0.00 -0.00 -0.01 -0.04 -0.04 -0.07 13 6 0.04 0.00 0.01 -0.02 -0.00 0.00 -0.14 -0.05 0.05 14 6 0.01 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.04 0.05 15 6 0.02 -0.00 0.04 -0.01 -0.00 -0.00 0.02 0.00 0.04 16 6 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.10 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.08 18 6 -0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.01 19 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.04 -0.00 0.03 21 6 -0.07 -0.04 0.13 0.00 -0.00 -0.00 0.01 0.00 -0.01 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 25 6 0.08 0.03 -0.13 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.05 0.00 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.07 0.02 -0.03 -0.02 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.07 0.01 -0.09 0.00 0.00 -0.00 -0.24 0.00 -0.25 33 1 0.08 -0.27 -0.01 -0.01 0.02 -0.00 -0.09 0.13 -0.03 34 1 -0.05 0.09 0.03 0.01 -0.02 -0.01 0.09 -0.10 -0.03 35 1 -0.04 0.07 0.03 -0.00 0.01 0.01 -0.09 0.17 0.07 36 1 -0.00 0.07 0.00 -0.00 0.01 -0.00 -0.01 0.16 0.03 37 1 0.00 -0.05 -0.08 0.00 -0.00 -0.01 0.01 -0.09 -0.13 38 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.03 0.01 -0.01 39 1 -0.02 -0.01 -0.02 -0.04 -0.00 -0.04 -0.38 -0.02 -0.42 40 1 -0.11 -0.01 -0.07 0.03 0.00 0.02 0.28 0.02 0.15 41 1 -0.04 -0.01 -0.01 0.04 0.01 -0.01 0.34 0.09 -0.05 42 1 0.26 -0.45 0.14 0.00 -0.00 -0.00 -0.03 0.05 -0.01 43 1 0.01 0.01 -0.01 -0.06 -0.02 0.05 0.07 0.03 -0.08 44 1 0.51 -0.22 -0.42 -0.01 0.00 0.01 -0.01 -0.00 0.02 45 1 0.02 0.00 0.00 0.43 0.06 0.04 -0.07 -0.01 -0.01 46 1 0.01 0.01 -0.03 0.16 0.11 -0.30 0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 -0.34 -0.21 0.51 0.07 0.04 -0.10 48 1 -0.00 0.00 -0.00 -0.47 -0.07 -0.07 0.08 0.01 0.01 88 89 90 A A A Frequencies -- 1242.8523 1246.9887 1251.0184 Red. masses -- 3.3897 1.7971 1.8004 Frc consts -- 3.0850 1.6464 1.6602 IR Inten -- 61.0995 36.1736 9.9307 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.02 0.00 -0.02 5 7 -0.01 0.01 0.02 0.04 -0.02 -0.03 -0.02 0.02 0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.02 0.00 -0.02 0.05 -0.02 0.01 -0.03 0.01 8 7 0.01 0.01 -0.02 -0.02 -0.03 0.06 0.01 0.02 -0.04 9 7 -0.10 -0.03 0.04 -0.04 -0.01 0.02 -0.03 -0.01 0.01 10 6 -0.02 -0.02 0.04 0.08 0.05 -0.07 -0.05 -0.02 0.04 11 6 -0.04 0.02 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.02 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 13 6 0.02 -0.00 0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.01 -0.02 0.01 15 6 0.03 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.03 16 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.02 0.01 -0.02 17 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.07 -0.01 -0.01 0.02 -0.02 -0.02 0.05 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.10 0.04 -0.07 -0.03 -0.01 0.02 -0.08 -0.03 0.07 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.15 -0.04 0.04 0.04 0.01 -0.03 0.12 0.04 -0.05 25 6 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.10 -0.02 -0.01 0.03 -0.01 -0.01 0.02 27 6 -0.12 -0.02 0.00 -0.02 -0.00 -0.02 -0.00 0.01 -0.03 28 6 0.10 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 29 6 0.08 0.03 -0.06 0.02 -0.00 0.01 -0.00 -0.01 0.04 30 6 0.26 0.08 -0.13 0.11 0.03 -0.05 0.10 0.03 -0.04 31 6 -0.04 -0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 32 1 0.01 -0.08 -0.03 -0.08 0.17 0.07 0.02 -0.08 -0.08 33 1 -0.01 0.05 0.03 -0.01 -0.04 -0.06 0.02 -0.02 0.03 34 1 0.00 -0.10 -0.06 0.02 0.20 0.13 -0.03 -0.08 -0.06 35 1 -0.04 0.04 -0.01 0.06 -0.10 -0.05 -0.02 0.07 0.06 36 1 -0.00 0.06 0.01 -0.01 -0.08 0.03 0.01 0.03 -0.05 37 1 -0.02 -0.05 -0.06 -0.01 0.07 0.11 0.03 -0.02 -0.05 38 1 -0.05 0.00 0.07 0.10 -0.00 -0.14 -0.05 0.00 0.06 39 1 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 0.03 -0.00 0.04 40 1 -0.03 -0.00 -0.02 0.12 0.01 0.07 -0.07 -0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.01 42 1 0.11 -0.13 -0.01 -0.31 0.37 0.02 0.19 -0.23 -0.01 43 1 -0.45 -0.17 0.37 0.18 0.06 -0.15 0.46 0.17 -0.37 44 1 -0.14 0.08 0.09 0.40 -0.25 -0.25 -0.25 0.15 0.16 45 1 -0.28 -0.08 0.10 -0.27 -0.05 0.02 -0.36 -0.06 -0.00 46 1 -0.32 -0.14 0.27 -0.15 -0.07 0.17 -0.15 -0.08 0.20 47 1 0.11 0.02 0.01 -0.02 -0.01 0.03 -0.07 -0.03 0.05 48 1 0.05 0.03 -0.08 -0.17 -0.03 -0.01 -0.29 -0.06 0.01 91 92 93 A A A Frequencies -- 1267.5689 1277.5548 1327.1654 Red. masses -- 1.6115 1.8782 1.5272 Frc consts -- 1.5256 1.8061 1.5849 IR Inten -- 3.1331 30.7324 7.0130 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 5 7 0.01 -0.03 0.04 0.00 0.06 -0.08 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 0.03 7 7 -0.01 0.04 -0.03 0.00 -0.06 0.06 -0.00 0.00 0.00 8 7 -0.02 -0.01 0.04 0.03 0.01 -0.05 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.02 -0.02 0.09 0.10 0.05 0.03 0.00 0.00 0.01 11 6 -0.01 0.03 -0.02 0.02 -0.07 0.01 -0.02 -0.01 -0.01 12 6 -0.02 0.02 -0.02 0.01 -0.07 -0.01 -0.00 -0.01 -0.00 13 6 -0.06 0.01 -0.09 -0.09 -0.00 -0.07 -0.00 -0.00 -0.00 14 6 0.00 -0.02 0.01 0.01 0.03 -0.02 0.01 0.00 0.00 15 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.00 16 6 0.05 0.03 -0.08 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.05 -0.01 -0.00 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.00 -0.07 19 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.00 21 6 0.03 -0.01 -0.03 -0.06 0.02 0.05 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.05 23 6 -0.03 -0.02 0.06 -0.02 -0.01 0.03 0.01 0.00 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.03 -0.13 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 0.01 -0.09 -0.07 -0.16 0.31 0.08 -0.02 0.02 0.01 33 1 -0.07 0.23 0.03 0.07 -0.29 -0.09 -0.01 0.02 0.01 34 1 0.07 -0.22 -0.09 -0.04 0.34 0.15 0.01 0.00 0.00 35 1 -0.03 0.07 0.03 0.04 -0.07 -0.04 -0.01 -0.01 -0.02 36 1 0.00 0.05 -0.02 -0.02 -0.04 0.07 0.00 0.01 0.01 37 1 0.01 -0.04 -0.06 -0.03 0.04 0.09 -0.02 -0.01 -0.00 38 1 -0.08 -0.01 0.06 0.09 0.00 -0.19 0.00 0.00 -0.01 39 1 0.45 0.01 0.47 0.30 0.00 0.31 -0.01 -0.00 -0.00 40 1 -0.25 0.00 -0.23 -0.08 0.01 -0.11 0.00 0.00 0.00 41 1 0.31 0.08 -0.07 0.26 0.07 -0.04 -0.01 -0.00 0.01 42 1 -0.13 0.20 -0.03 0.15 -0.23 0.05 -0.00 0.00 0.00 43 1 0.01 0.01 -0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.08 44 1 0.22 -0.13 -0.14 -0.28 0.16 0.19 0.00 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.55 0.08 0.05 46 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.25 -0.16 0.42 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.19 0.12 -0.29 48 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.48 -0.09 -0.02 94 95 96 A A A Frequencies -- 1330.4893 1339.8964 1344.6245 Red. masses -- 5.1110 2.6389 2.1138 Frc consts -- 5.3307 2.7914 2.2517 IR Inten -- 83.6289 38.2926 46.8475 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.02 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.16 -0.03 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 7 -0.00 -0.00 0.01 0.01 -0.15 0.13 -0.04 0.07 -0.01 6 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.00 0.06 -0.05 -0.02 -0.05 0.09 -0.03 8 7 0.00 -0.00 -0.00 -0.09 0.03 0.08 0.07 -0.00 -0.08 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.02 -0.01 0.09 -0.07 -0.02 0.06 -0.10 -0.04 0.05 11 6 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.00 -0.09 -0.05 12 6 0.00 0.02 -0.00 -0.02 0.07 -0.06 0.03 -0.03 0.00 13 6 -0.09 0.01 -0.12 0.02 -0.01 0.05 0.03 -0.01 0.06 14 6 0.01 0.01 -0.00 0.03 0.04 -0.02 0.03 0.04 -0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.02 16 6 -0.09 0.04 -0.23 0.02 0.01 -0.01 0.03 0.01 -0.02 17 6 -0.14 -0.06 0.15 0.00 0.01 -0.02 0.00 0.01 -0.02 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 20 6 0.16 0.02 0.05 0.00 0.00 -0.02 -0.00 0.01 -0.03 21 6 0.00 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 0.37 0.09 -0.03 -0.02 -0.01 0.03 -0.03 -0.01 0.03 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 25 6 -0.00 -0.01 0.01 0.03 0.11 -0.15 -0.02 -0.10 0.13 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.07 0.21 0.05 -0.20 0.68 0.24 -0.13 0.66 0.29 33 1 0.02 -0.03 -0.06 -0.02 -0.02 0.10 -0.04 0.21 0.10 34 1 -0.02 -0.14 -0.08 -0.10 0.19 -0.04 0.05 -0.26 -0.08 35 1 -0.00 0.01 -0.01 0.04 -0.05 -0.05 0.03 -0.05 -0.07 36 1 -0.01 0.00 0.03 -0.04 -0.03 0.16 -0.03 -0.03 0.15 37 1 -0.03 0.00 0.02 -0.08 0.05 0.13 -0.09 0.04 0.12 38 1 -0.01 0.01 0.03 0.04 0.01 -0.06 0.07 0.01 -0.08 39 1 -0.35 -0.09 -0.03 -0.02 0.00 -0.05 -0.04 0.00 -0.07 40 1 0.12 0.00 0.09 -0.03 0.00 -0.03 -0.05 -0.00 -0.04 41 1 -0.54 -0.19 0.29 0.01 0.01 -0.02 -0.00 0.01 -0.03 42 1 0.02 -0.01 -0.01 -0.02 0.05 -0.03 0.09 -0.10 -0.01 43 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 44 1 0.01 -0.01 0.01 -0.26 0.31 0.02 0.24 -0.27 -0.02 45 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 46 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.01 0.01 -0.02 47 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.03 -0.02 0.04 48 1 0.04 0.01 0.00 -0.00 0.00 0.00 0.03 0.00 0.01 97 98 99 A A A Frequencies -- 1355.8084 1365.7287 1382.9635 Red. masses -- 4.0096 1.4966 3.2352 Frc consts -- 4.3425 1.6447 3.6456 IR Inten -- 4.0658 6.0633 26.9450 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 5 7 -0.01 -0.01 0.01 0.04 0.05 -0.04 -0.00 -0.14 0.15 6 7 -0.10 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.01 0.02 -0.01 0.01 -0.05 0.03 -0.01 0.10 -0.09 8 7 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.12 -0.15 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.02 0.01 0.02 11 6 0.04 -0.00 0.01 -0.02 0.01 -0.01 0.00 0.02 0.01 12 6 0.00 0.03 0.01 0.02 -0.14 -0.05 -0.00 -0.02 -0.10 13 6 0.00 0.00 0.01 0.02 -0.00 0.00 0.02 0.03 -0.12 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.06 18 6 0.18 0.01 0.13 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.06 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.04 21 6 0.01 -0.00 -0.00 -0.02 0.01 0.02 0.02 -0.10 0.07 22 6 0.00 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.00 0.00 0.02 0.03 -0.09 24 6 0.00 -0.05 0.19 0.01 -0.00 0.02 -0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 -0.04 -0.04 0.09 26 6 -0.16 -0.01 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.03 -0.12 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.06 0.02 -0.09 -0.01 -0.00 -0.01 0.00 0.00 0.00 30 6 0.15 -0.05 0.26 0.01 -0.00 0.02 -0.00 0.00 -0.00 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 0.06 -0.02 0.12 -0.05 0.07 0.01 -0.11 -0.06 33 1 0.04 -0.11 -0.06 -0.23 0.75 0.36 -0.08 0.04 0.34 34 1 -0.03 -0.07 -0.05 0.10 0.28 0.17 -0.03 0.70 0.21 35 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.01 0.03 0.02 36 1 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 0.02 -0.02 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.02 -0.00 -0.01 38 1 -0.01 -0.00 0.02 0.09 0.01 -0.16 0.09 0.01 -0.14 39 1 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.02 -0.01 0.04 40 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.02 0.04 0.01 0.01 42 1 0.03 -0.03 -0.01 -0.09 0.09 0.03 0.13 -0.24 0.08 43 1 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.03 -0.03 -0.00 -0.05 0.06 -0.00 0.11 -0.13 -0.00 45 1 0.25 0.06 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.00 46 1 -0.10 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.30 0.20 -0.51 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.43 -0.04 -0.14 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.1930 1391.0173 1402.4059 Red. masses -- 4.2162 5.7779 1.2596 Frc consts -- 4.7664 6.5870 1.4596 IR Inten -- 26.3005 3.1088 3.3062 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 5 7 0.01 -0.06 0.05 -0.00 0.05 -0.04 0.00 -0.00 -0.00 6 7 -0.05 -0.01 -0.02 -0.13 -0.01 -0.08 0.01 0.00 0.00 7 7 -0.00 0.03 -0.03 -0.00 -0.03 0.03 0.00 -0.00 0.00 8 7 0.00 0.05 -0.06 -0.00 -0.05 0.05 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.05 -0.07 -0.02 0.05 0.00 -0.01 -0.02 11 6 0.08 0.04 0.09 0.06 -0.01 0.01 -0.00 0.02 0.02 12 6 -0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 -0.00 0.00 13 6 -0.05 -0.06 0.21 0.05 0.04 -0.12 -0.00 -0.00 0.01 14 6 -0.04 -0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.09 -0.11 15 6 -0.03 0.01 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.12 0.05 -0.11 -0.07 -0.03 0.06 0.01 0.00 -0.00 17 6 -0.11 0.00 -0.11 0.07 -0.00 0.07 -0.01 -0.00 -0.00 18 6 0.11 0.01 0.07 0.28 0.02 0.19 -0.01 0.00 -0.01 19 6 -0.11 0.01 -0.12 0.07 -0.00 0.08 -0.01 -0.00 -0.01 20 6 0.15 0.05 -0.06 -0.10 -0.03 0.03 0.01 0.00 -0.00 21 6 0.01 -0.04 0.04 -0.01 0.04 -0.03 -0.00 -0.00 0.01 22 6 -0.02 0.00 -0.03 -0.06 0.00 -0.06 0.00 -0.00 0.00 23 6 -0.01 -0.04 0.17 0.01 0.03 -0.11 -0.00 -0.00 0.01 24 6 -0.08 0.00 -0.07 -0.18 0.00 -0.14 0.00 0.00 0.00 25 6 -0.02 -0.01 0.03 0.02 0.00 -0.03 -0.00 0.00 0.00 26 6 0.03 0.00 0.01 0.07 0.01 0.01 -0.00 -0.00 0.00 27 6 -0.03 -0.02 0.06 -0.08 -0.05 0.13 0.00 0.00 -0.00 28 6 -0.02 -0.02 0.07 -0.05 -0.06 0.17 0.00 0.00 -0.00 29 6 0.07 0.01 0.00 0.18 0.03 -0.00 -0.01 -0.00 0.00 30 6 -0.03 0.01 -0.07 -0.06 0.03 -0.16 0.00 -0.00 0.00 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 32 1 -0.35 -0.24 -0.45 -0.22 0.22 -0.09 0.03 -0.08 -0.02 33 1 -0.02 0.03 0.09 -0.03 0.19 0.04 -0.00 0.02 0.01 34 1 -0.05 0.33 0.10 0.04 -0.24 -0.07 -0.00 0.02 0.01 35 1 0.06 -0.07 0.06 0.09 0.08 0.10 0.11 0.49 0.30 36 1 0.03 -0.07 -0.13 -0.07 0.04 0.11 -0.26 0.31 0.37 37 1 0.11 0.00 -0.13 0.03 0.06 0.12 0.02 0.14 0.54 38 1 0.14 0.02 -0.21 -0.02 -0.00 0.03 0.04 0.01 -0.07 39 1 -0.03 0.01 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 40 1 0.06 0.01 0.02 -0.06 -0.00 -0.04 0.01 -0.00 0.01 41 1 -0.13 -0.03 0.02 0.07 0.02 -0.02 -0.02 -0.01 0.01 42 1 0.04 -0.09 0.05 -0.03 0.07 -0.04 -0.01 0.00 0.01 43 1 0.03 0.03 -0.07 0.12 0.07 -0.22 -0.00 -0.00 0.01 44 1 0.04 -0.04 -0.00 -0.04 0.04 0.01 0.00 0.00 -0.00 45 1 0.11 0.01 0.02 0.24 0.04 0.03 -0.00 -0.00 0.00 46 1 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 47 1 0.09 0.04 -0.09 0.24 0.12 -0.26 -0.01 -0.00 0.01 48 1 -0.02 -0.00 -0.01 -0.10 -0.01 -0.03 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1408.9644 1424.5725 1451.9727 Red. masses -- 1.7850 3.4549 1.3938 Frc consts -- 2.0878 4.1310 1.7313 IR Inten -- 20.9679 56.0490 192.4968 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 0.01 -0.02 0.00 -0.07 -0.01 0.10 -0.03 0.02 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.00 -0.01 -0.10 0.14 -0.01 0.00 0.01 -0.01 8 7 -0.00 0.03 -0.03 0.02 -0.14 0.11 0.00 -0.02 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.06 0.04 -0.02 0.04 -0.03 -0.02 -0.02 0.12 -0.00 11 6 -0.13 -0.01 -0.10 -0.04 0.02 -0.01 0.03 -0.03 -0.01 12 6 -0.01 0.01 0.00 0.01 -0.02 -0.05 0.00 -0.05 -0.03 13 6 -0.02 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 15 6 0.05 -0.01 0.09 0.01 -0.00 0.01 -0.01 0.00 0.00 16 6 0.03 0.01 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.06 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.03 0.00 -0.03 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.04 0.01 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.00 -0.03 0.03 -0.03 0.20 -0.16 0.00 0.02 -0.03 22 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.01 0.01 0.17 -0.15 -0.06 0.01 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.70 -0.08 0.56 0.20 -0.14 0.10 -0.08 0.08 -0.04 33 1 0.02 -0.09 -0.09 0.01 -0.19 0.27 -0.02 -0.07 0.18 34 1 -0.04 0.08 0.02 0.15 0.25 0.14 0.13 0.23 0.15 35 1 -0.12 0.06 -0.11 -0.05 0.03 -0.03 0.10 -0.03 0.07 36 1 0.02 0.03 0.04 0.02 0.01 -0.03 -0.05 0.04 0.08 37 1 -0.15 -0.05 0.05 -0.04 -0.02 0.01 0.10 0.03 -0.02 38 1 -0.07 -0.01 0.11 0.21 0.02 -0.34 -0.47 -0.07 0.74 39 1 0.02 -0.00 0.02 0.01 0.00 0.02 0.02 -0.01 0.03 40 1 0.04 0.00 0.04 0.02 -0.00 0.03 0.02 -0.00 0.04 41 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.03 42 1 -0.03 0.01 0.03 0.38 -0.26 -0.20 0.04 -0.00 -0.03 43 1 0.04 0.02 -0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.03 -0.02 -0.02 -0.20 0.07 0.19 0.04 -0.03 -0.01 45 1 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.05 0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.7999 1479.0771 1489.1436 Red. masses -- 3.4385 2.7640 1.3626 Frc consts -- 4.3410 3.5626 1.7802 IR Inten -- 20.5277 40.5444 5.2170 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 5 7 0.00 0.00 -0.00 0.02 0.00 -0.04 0.01 0.00 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.02 0.01 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.00 -0.00 -0.02 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.04 0.06 -0.03 -0.04 0.04 -0.04 13 6 0.00 -0.00 0.00 0.01 0.03 -0.10 -0.00 -0.01 0.04 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.17 -0.00 0.15 -0.06 0.00 -0.06 17 6 0.00 0.00 -0.00 -0.11 -0.02 0.00 0.04 0.01 0.00 18 6 -0.13 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.13 -0.03 0.01 0.05 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.14 0.02 0.04 -0.05 -0.01 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.01 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.05 0.02 -0.14 0.02 -0.01 0.06 24 6 0.08 -0.01 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.03 0.03 0.01 -0.02 0.02 0.01 26 6 0.21 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.18 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.17 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.03 -0.02 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.04 -0.07 0.07 -0.02 0.02 -0.04 -0.02 33 1 -0.00 -0.01 0.02 -0.02 -0.26 0.38 -0.03 -0.33 0.50 34 1 0.02 -0.01 0.01 0.49 -0.28 0.07 0.61 -0.12 0.19 35 1 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.16 0.05 36 1 -0.00 0.01 -0.00 0.02 -0.07 -0.02 0.02 -0.23 0.05 37 1 0.01 0.01 0.01 -0.07 -0.03 -0.01 -0.25 -0.10 0.00 38 1 -0.00 -0.00 0.00 0.13 0.02 -0.22 -0.01 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.05 -0.02 0.17 -0.03 0.01 -0.07 40 1 -0.00 0.00 -0.00 0.07 -0.04 0.23 -0.02 0.02 -0.08 41 1 0.00 0.00 -0.00 -0.28 -0.11 0.18 0.10 0.04 -0.07 42 1 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.02 0.03 0.01 43 1 -0.10 -0.04 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.03 -0.01 -0.02 45 1 -0.50 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.06 0.10 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.03 0.10 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.46 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1490.2186 1497.7290 1526.7625 Red. masses -- 1.0673 1.0759 4.0840 Frc consts -- 1.3965 1.4219 5.6089 IR Inten -- 13.6364 10.0850 27.7801 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 5 7 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.21 -0.16 -0.10 6 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 7 7 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.10 0.10 0.04 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.02 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 -0.00 -0.02 -0.00 12 6 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.07 0.06 0.03 13 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.02 -0.02 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.06 0.01 -0.01 16 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.05 0.15 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.12 0.05 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.04 -0.12 23 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.11 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.00 0.03 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.04 -0.09 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.06 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.00 0.06 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.02 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 0.03 0.04 0.09 0.10 -0.04 0.07 -0.05 0.04 -0.01 33 1 -0.01 -0.10 0.17 -0.01 -0.01 0.03 -0.10 0.28 -0.06 34 1 0.21 -0.06 0.05 0.05 -0.04 -0.00 0.13 -0.27 -0.03 35 1 -0.08 -0.30 -0.20 0.55 -0.31 0.30 -0.03 0.02 -0.02 36 1 -0.02 0.58 -0.21 -0.21 -0.08 0.45 -0.00 0.04 -0.01 37 1 0.55 0.24 0.10 0.26 0.00 -0.40 0.01 0.02 0.05 38 1 0.03 0.00 -0.05 0.05 0.01 -0.08 -0.15 -0.02 0.25 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.01 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.03 -0.17 0.13 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.17 -0.04 0.03 44 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.25 0.12 0.20 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.19 -0.04 0.02 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.17 -0.10 0.23 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.16 -0.09 0.20 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.24 -0.06 0.04 112 113 114 A A A Frequencies -- 1527.0487 1550.7723 1583.7091 Red. masses -- 3.7452 3.7652 4.4690 Frc consts -- 5.1456 5.3350 6.6041 IR Inten -- 6.3798 169.4378 57.6160 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 -0.14 0.11 0.07 0.01 -0.00 -0.01 -0.01 0.01 -0.00 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.08 -0.03 0.04 7 7 0.07 -0.06 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 8 7 0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.01 -0.02 0.01 -0.04 -0.01 -0.01 -0.00 0.01 -0.00 11 6 -0.03 0.00 -0.01 0.00 0.00 -0.00 -0.04 -0.01 -0.01 12 6 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.08 0.02 -0.01 -0.00 -0.00 0.00 0.18 0.05 -0.04 16 6 -0.00 -0.00 0.00 -0.11 -0.06 0.14 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.14 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.08 -0.06 0.20 -0.00 -0.00 0.00 -0.19 -0.09 0.21 19 6 -0.00 -0.00 -0.00 -0.09 0.02 -0.15 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.09 -0.05 0.11 -0.00 -0.00 0.00 21 6 0.08 -0.03 -0.07 -0.00 0.00 0.00 0.01 -0.02 0.00 22 6 0.06 0.05 -0.16 0.00 0.00 -0.00 0.06 0.04 -0.15 23 6 0.00 0.00 -0.00 0.24 0.04 0.06 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.07 -0.11 25 6 -0.07 0.06 0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 0.07 0.00 0.04 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 0.07 0.05 -0.13 0.00 0.00 -0.00 0.01 -0.02 0.09 28 6 0.03 0.03 -0.08 0.00 0.00 -0.00 -0.05 -0.05 0.13 29 6 0.08 -0.01 0.07 0.00 0.00 0.00 -0.15 -0.02 -0.02 30 6 -0.13 -0.03 0.01 -0.00 -0.00 -0.00 0.14 0.05 -0.07 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.09 -0.00 -0.05 33 1 0.07 -0.20 0.04 -0.01 0.05 0.02 0.00 -0.01 -0.00 34 1 -0.08 0.19 0.02 -0.00 -0.03 -0.01 0.00 0.00 0.00 35 1 0.07 -0.05 0.03 -0.01 0.00 -0.01 0.03 -0.01 0.01 36 1 -0.03 0.03 0.06 0.01 -0.01 -0.01 -0.02 0.04 0.04 37 1 0.06 0.01 -0.05 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 0.09 0.02 -0.16 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 39 1 0.01 0.00 0.01 0.44 0.02 0.36 0.00 -0.00 0.00 40 1 0.01 -0.00 0.00 0.37 0.02 0.25 0.00 0.00 0.00 41 1 0.01 0.00 0.00 0.45 0.11 -0.03 0.00 0.00 -0.00 42 1 -0.02 0.12 -0.09 -0.00 -0.00 0.00 -0.02 0.02 0.00 43 1 -0.23 -0.06 0.04 -0.00 0.00 -0.00 -0.27 -0.07 0.08 44 1 0.17 -0.08 -0.13 -0.01 0.00 0.01 -0.02 0.01 0.02 45 1 -0.26 -0.06 0.02 -0.00 -0.00 0.00 0.42 0.08 -0.02 46 1 -0.23 -0.13 0.31 -0.00 -0.00 0.00 0.22 0.10 -0.20 47 1 -0.21 -0.12 0.27 -0.00 -0.00 0.00 0.23 0.12 -0.28 48 1 -0.32 -0.08 0.05 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1586.2238 1588.6120 1633.4608 Red. masses -- 4.4589 8.6357 7.4745 Frc consts -- 6.6102 12.8406 11.7503 IR Inten -- 104.8757 24.0715 0.0290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.11 -0.15 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.01 -0.36 -0.11 0.18 -0.08 -0.03 0.06 7 7 0.10 -0.08 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.00 8 7 0.11 -0.15 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.10 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.02 -0.01 0.01 0.52 0.15 -0.16 0.12 0.03 -0.05 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.02 0.10 0.06 -0.20 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.20 0.27 -0.03 -0.02 0.03 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.05 0.16 -0.01 -0.02 0.07 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.00 -0.00 -0.11 -0.01 -0.03 0.17 -0.07 0.36 25 6 -0.22 0.18 0.10 -0.02 0.02 0.01 -0.00 0.00 0.00 26 6 -0.01 -0.00 -0.01 0.11 0.01 0.05 -0.17 0.01 -0.17 27 6 0.00 -0.00 0.00 0.00 -0.01 0.04 -0.01 0.07 -0.25 28 6 -0.00 -0.00 0.01 -0.00 0.03 -0.11 -0.01 -0.07 0.25 29 6 -0.01 -0.00 0.00 -0.04 0.01 -0.05 0.18 -0.01 0.15 30 6 0.01 0.00 -0.01 0.03 -0.03 0.14 -0.15 0.06 -0.31 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.01 0.00 0.01 -0.33 -0.00 -0.19 -0.08 -0.00 -0.05 33 1 -0.03 0.15 -0.07 0.00 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.10 0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.07 -0.03 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.06 0.10 0.10 -0.01 0.01 0.02 37 1 -0.00 0.00 0.00 0.08 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.01 -0.02 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.39 -0.43 -0.06 0.04 -0.05 -0.01 0.00 -0.00 -0.00 43 1 -0.02 -0.01 0.00 0.16 0.03 0.02 0.04 -0.00 0.06 44 1 0.41 -0.20 -0.32 0.04 -0.02 -0.03 0.00 -0.00 -0.00 45 1 0.04 0.01 -0.00 -0.29 -0.05 0.02 0.25 0.09 -0.16 46 1 0.01 0.01 -0.01 0.02 -0.00 0.02 -0.27 -0.08 0.10 47 1 0.02 0.01 -0.02 -0.15 -0.05 0.08 0.29 0.10 -0.17 48 1 0.02 0.00 0.00 0.01 0.02 -0.05 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1669.5858 1685.4591 1697.0164 Red. masses -- 8.8308 6.1957 7.8301 Frc consts -- 14.5033 10.3700 13.2859 IR Inten -- 87.1779 169.8718 172.3132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.11 -0.37 0.00 0.00 -0.00 -0.22 -0.04 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.15 -0.09 0.23 -0.00 -0.00 0.00 0.37 0.08 0.01 17 6 0.08 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.15 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.23 0.04 0.04 24 6 0.00 0.00 -0.00 -0.19 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.29 -0.05 -0.08 0.00 -0.00 0.00 -0.17 0.03 -0.29 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.20 -0.04 0.32 41 1 -0.26 -0.02 -0.15 -0.00 -0.00 0.00 0.29 0.10 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.11 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2367.1452 3085.0462 3117.8272 Red. masses -- 12.6789 1.0358 1.0821 Frc consts -- 41.8581 5.8083 6.1978 IR Inten -- 240.5253 26.2411 5.6928 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.03 -0.05 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.22 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.55 -0.39 0.65 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.28 -0.06 -0.04 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.06 -0.14 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.34 0.05 0.03 -0.06 36 1 -0.00 0.00 0.00 0.56 0.08 0.24 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.23 0.55 -0.19 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3119.0293 3168.9182 3192.2823 Red. masses -- 1.0657 1.1032 1.1029 Frc consts -- 6.1081 6.5275 6.6218 IR Inten -- 20.9909 27.8196 11.9087 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.05 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.19 -0.13 0.22 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.81 0.18 0.11 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.37 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 0.02 0.01 -0.02 0.04 0.01 -0.03 -0.52 -0.33 0.61 36 1 0.01 -0.00 0.00 -0.63 -0.11 -0.27 -0.33 -0.04 -0.15 37 1 -0.01 0.01 -0.00 -0.25 0.63 -0.21 0.12 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3200.7281 3231.9722 3237.8998 Red. masses -- 1.1037 1.0888 1.0901 Frc consts -- 6.6617 6.7009 6.7337 IR Inten -- 0.4341 6.8156 2.1907 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 -0.00 -0.00 0.04 -0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.10 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.33 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.03 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.02 -0.24 0.81 0.00 0.02 -0.08 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.37 0.00 -0.25 47 1 0.00 0.00 0.00 -0.43 0.00 -0.29 0.05 -0.00 0.03 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.04 -0.25 0.85 130 131 132 A A A Frequencies -- 3245.9264 3247.5749 3253.6680 Red. masses -- 1.0886 1.0964 1.0954 Frc consts -- 6.7576 6.8129 6.8323 IR Inten -- 0.0348 5.4615 1.3211 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.48 0.23 -0.52 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.21 -0.10 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.15 0.50 0.00 0.02 -0.06 46 1 0.00 0.00 0.00 0.09 0.00 0.06 0.74 -0.00 0.49 47 1 0.00 -0.00 0.00 0.70 -0.00 0.47 -0.08 0.00 -0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.12 0.42 133 134 135 A A A Frequencies -- 3257.1531 3263.8535 3294.7527 Red. masses -- 1.0958 1.0943 1.0973 Frc consts -- 6.8495 6.8685 7.0183 IR Inten -- 4.4113 1.6181 2.6571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.43 -0.21 0.47 0.03 0.01 -0.03 0.00 0.00 0.00 40 1 -0.01 -0.01 0.01 -0.63 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.24 -0.11 0.69 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.11 0.10 -0.24 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.68 -0.67 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3301.3993 3301.6982 3607.9793 Red. masses -- 1.0955 1.1017 1.0675 Frc consts -- 7.0350 7.0761 8.1877 IR Inten -- 6.9086 2.4702 540.9211 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.08 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 0.98 -0.10 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.37 -0.33 0.82 -0.00 0.00 0.00 43 1 0.63 -0.03 0.77 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.01 0.20 -0.20 -0.00 0.01 -0.01 45 1 -0.00 -0.01 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6542.82568******************** X 0.99970 0.02193 -0.01125 Y -0.01626 0.92979 0.36772 Z 0.01853 -0.36743 0.92987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01324 0.00300 0.00286 Rotational constants (GHZ): 0.27584 0.06245 0.05965 1 imaginary frequencies ignored. Zero-point vibrational energy 948870.8 (Joules/Mol) 226.78556 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.95 32.03 49.00 54.01 68.80 (Kelvin) 79.81 91.58 103.90 136.31 178.40 198.21 207.69 232.01 267.67 289.68 305.97 325.77 344.94 345.81 399.95 409.23 414.17 434.49 462.34 494.36 519.42 560.67 579.90 586.01 597.69 642.29 676.41 694.83 747.42 762.18 779.30 823.51 824.99 846.94 859.29 890.95 901.39 909.19 928.83 949.10 969.34 997.58 1006.93 1033.76 1044.14 1062.24 1089.06 1120.03 1125.44 1129.66 1132.57 1204.62 1215.48 1224.09 1257.18 1264.51 1273.21 1313.04 1336.20 1342.07 1406.37 1412.46 1413.70 1428.80 1433.92 1443.08 1468.82 1491.60 1500.89 1525.52 1548.90 1566.35 1615.19 1632.11 1647.86 1653.17 1689.06 1707.17 1711.87 1736.77 1747.54 1788.19 1794.14 1799.94 1823.75 1838.12 1909.49 1914.28 1927.81 1934.61 1950.71 1964.98 1989.78 1992.98 2001.36 2017.75 2027.19 2049.64 2089.06 2106.08 2128.06 2142.55 2144.09 2154.90 2196.67 2197.08 2231.22 2278.60 2282.22 2285.66 2350.19 2402.16 2425.00 2441.63 3405.79 4438.69 4485.86 4487.59 4559.37 4592.98 4605.13 4650.09 4658.62 4670.16 4672.54 4681.30 4686.32 4695.96 4740.41 4749.98 4750.41 5191.08 Zero-point correction= 0.361406 (Hartree/Particle) Thermal correction to Energy= 0.386864 Thermal correction to Enthalpy= 0.387808 Thermal correction to Gibbs Free Energy= 0.302971 Sum of electronic and zero-point Energies= -1793.389031 Sum of electronic and thermal Energies= -1793.363573 Sum of electronic and thermal Enthalpies= -1793.362629 Sum of electronic and thermal Free Energies= -1793.447465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 242.761 98.881 178.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.990 Vibrational 240.983 92.919 97.448 Vibration 1 0.593 1.987 7.935 Vibration 2 0.593 1.985 6.421 Vibration 3 0.594 1.983 5.578 Vibration 4 0.594 1.982 5.385 Vibration 5 0.595 1.978 4.906 Vibration 6 0.596 1.975 4.612 Vibration 7 0.597 1.972 4.341 Vibration 8 0.598 1.967 4.092 Vibration 9 0.603 1.953 3.560 Vibration 10 0.610 1.929 3.037 Vibration 11 0.614 1.916 2.835 Vibration 12 0.616 1.909 2.745 Vibration 13 0.622 1.890 2.535 Vibration 14 0.632 1.859 2.267 Vibration 15 0.638 1.838 2.121 Vibration 16 0.644 1.822 2.021 Vibration 17 0.650 1.801 1.907 Vibration 18 0.657 1.780 1.805 Vibration 19 0.657 1.779 1.800 Vibration 20 0.679 1.714 1.546 Vibration 21 0.683 1.703 1.507 Vibration 22 0.685 1.696 1.487 Vibration 23 0.694 1.670 1.406 Vibration 24 0.707 1.633 1.303 Vibration 25 0.722 1.588 1.195 Vibration 26 0.735 1.553 1.118 Vibration 27 0.758 1.492 1.001 Vibration 28 0.768 1.464 0.951 Vibration 29 0.772 1.454 0.936 Vibration 30 0.779 1.437 0.908 Vibration 31 0.806 1.369 0.807 Vibration 32 0.827 1.316 0.737 Vibration 33 0.839 1.288 0.702 Vibration 34 0.874 1.207 0.611 Vibration 35 0.885 1.184 0.588 Vibration 36 0.897 1.158 0.562 Vibration 37 0.929 1.091 0.500 Vibration 38 0.930 1.089 0.498 Vibration 39 0.946 1.056 0.470 Vibration 40 0.955 1.038 0.454 Vibration 41 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.439485-139 -139.357056 -320.881480 Total V=0 0.754952D+27 26.877919 61.888696 Vib (Bot) 0.451873-155 -155.344984 -357.695044 Vib (Bot) 1 0.199415D+02 1.299757 2.992802 Vib (Bot) 2 0.930283D+01 0.968615 2.230319 Vib (Bot) 3 0.607763D+01 0.783734 1.804614 Vib (Bot) 4 0.551303D+01 0.741391 1.707115 Vib (Bot) 5 0.432418D+01 0.635903 1.464222 Vib (Bot) 6 0.372481D+01 0.571105 1.315017 Vib (Bot) 7 0.324277D+01 0.510916 1.176427 Vib (Bot) 8 0.285515D+01 0.455629 1.049124 Vib (Bot) 9 0.216844D+01 0.336147 0.774007 Vib (Bot) 10 0.164659D+01 0.216587 0.498709 Vib (Bot) 11 0.147690D+01 0.169351 0.389945 Vib (Bot) 12 0.140695D+01 0.148278 0.341422 Vib (Bot) 13 0.125324D+01 0.098033 0.225730 Vib (Bot) 14 0.107732D+01 0.032344 0.074476 Vib (Bot) 15 0.989825D+00 -0.004441 -0.010227 Vib (Bot) 16 0.932950D+00 -0.030141 -0.069403 Vib (Bot) 17 0.871219D+00 -0.059873 -0.137862 Vib (Bot) 18 0.817966D+00 -0.087265 -0.200934 Vib (Bot) 19 0.815682D+00 -0.088479 -0.203730 Vib (Bot) 20 0.692381D+00 -0.159655 -0.367620 Vib (Bot) 21 0.674366D+00 -0.171104 -0.393982 Vib (Bot) 22 0.665099D+00 -0.177114 -0.407820 Vib (Bot) 23 0.629040D+00 -0.201322 -0.463561 Vib (Bot) 24 0.584520D+00 -0.233201 -0.536964 Vib (Bot) 25 0.539184D+00 -0.268263 -0.617699 Vib (Bot) 26 0.507359D+00 -0.294685 -0.678536 Vib (Bot) 27 0.460814D+00 -0.336474 -0.774761 Vib (Bot) 28 0.441225D+00 -0.355340 -0.818201 Vib (Bot) 29 0.435255D+00 -0.361257 -0.831824 Vib (Bot) 30 0.424163D+00 -0.372467 -0.857637 Vib (Bot) 31 0.385258D+00 -0.414249 -0.953843 Vib (Bot) 32 0.358741D+00 -0.445219 -1.025154 Vib (Bot) 33 0.345446D+00 -0.461620 -1.062920 Vib (Bot) 34 0.310868D+00 -0.507423 -1.168385 Vib (Bot) 35 0.301973D+00 -0.520032 -1.197417 Vib (Bot) 36 0.292055D+00 -0.534535 -1.230812 Vib (Bot) 37 0.268260D+00 -0.571444 -1.315798 Vib (Bot) 38 0.267506D+00 -0.572666 -1.318612 Vib (Bot) 39 0.256618D+00 -0.590712 -1.360165 Vib (Bot) 40 0.250728D+00 -0.600798 -1.383388 Vib (Bot) 41 0.236352D+00 -0.626441 -1.442434 Vib (V=0) 0.776231D+11 10.889991 25.075131 Vib (V=0) 1 0.204477D+02 1.310645 3.017873 Vib (V=0) 2 0.981626D+01 0.991946 2.284040 Vib (V=0) 3 0.659816D+01 0.819423 1.886791 Vib (V=0) 4 0.603566D+01 0.780725 1.797685 Vib (V=0) 5 0.485299D+01 0.686009 1.579595 Vib (V=0) 6 0.425822D+01 0.629228 1.448852 Vib (V=0) 7 0.378109D+01 0.577617 1.330011 Vib (V=0) 8 0.339860D+01 0.531300 1.223363 Vib (V=0) 9 0.272534D+01 0.435420 1.002592 Vib (V=0) 10 0.222084D+01 0.346516 0.797883 Vib (V=0) 11 0.205924D+01 0.313707 0.722338 Vib (V=0) 12 0.199315D+01 0.299540 0.689717 Vib (V=0) 13 0.184930D+01 0.267007 0.614806 Vib (V=0) 14 0.168769D+01 0.227294 0.523363 Vib (V=0) 15 0.160894D+01 0.206541 0.475577 Vib (V=0) 16 0.155849D+01 0.192703 0.443716 Vib (V=0) 17 0.150450D+01 0.177392 0.408461 Vib (V=0) 18 0.145868D+01 0.163960 0.377532 Vib (V=0) 19 0.145673D+01 0.163380 0.376196 Vib (V=0) 20 0.135404D+01 0.131633 0.303096 Vib (V=0) 21 0.133951D+01 0.126945 0.292301 Vib (V=0) 22 0.133208D+01 0.124530 0.286741 Vib (V=0) 23 0.130355D+01 0.115127 0.265091 Vib (V=0) 24 0.126920D+01 0.103529 0.238384 Vib (V=0) 25 0.123534D+01 0.091785 0.211343 Vib (V=0) 26 0.121233D+01 0.083621 0.192544 Vib (V=0) 27 0.117996D+01 0.071868 0.165483 Vib (V=0) 28 0.116684D+01 0.067012 0.154302 Vib (V=0) 29 0.116291D+01 0.065545 0.150923 Vib (V=0) 30 0.115568D+01 0.062837 0.144688 Vib (V=0) 31 0.113121D+01 0.053542 0.123286 Vib (V=0) 32 0.111538D+01 0.047424 0.109197 Vib (V=0) 33 0.110773D+01 0.044433 0.102311 Vib (V=0) 34 0.108876D+01 0.036932 0.085040 Vib (V=0) 35 0.108411D+01 0.035074 0.080762 Vib (V=0) 36 0.107905D+01 0.033041 0.076079 Vib (V=0) 37 0.106742D+01 0.028335 0.065243 Vib (V=0) 38 0.106706D+01 0.028190 0.064909 Vib (V=0) 39 0.106201D+01 0.026128 0.060161 Vib (V=0) 40 0.105934D+01 0.025037 0.057649 Vib (V=0) 41 0.105305D+01 0.022448 0.051689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270760D+08 7.432585 17.114159 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003236 -0.000002197 2 9 0.000000452 -0.000002394 -0.000000483 3 9 -0.000000252 0.000001450 0.000000300 4 8 -0.000000284 0.000001506 0.000000660 5 7 0.000000072 -0.000001093 0.000003191 6 7 0.000000132 -0.000000235 -0.000001525 7 7 -0.000000191 0.000000396 0.000003903 8 7 0.000000020 -0.000001163 0.000005589 9 7 -0.000000418 0.000002526 -0.000000646 10 6 -0.000000021 0.000000067 0.000000186 11 6 0.000000121 -0.000000400 -0.000001676 12 6 0.000000206 -0.000001416 0.000001442 13 6 -0.000000080 0.000000430 0.000000230 14 6 -0.000000086 0.000001112 -0.000002883 15 6 0.000000257 -0.000001095 -0.000001735 16 6 0.000000125 -0.000000805 -0.000000162 17 6 -0.000000381 0.000002035 0.000000586 18 6 0.000000283 -0.000001223 -0.000001694 19 6 0.000000102 -0.000000501 -0.000000108 20 6 -0.000000455 0.000002404 0.000000623 21 6 0.000000124 -0.000001853 0.000004150 22 6 0.000000589 -0.000002901 -0.000002088 23 6 -0.000000228 0.000001116 0.000000269 24 6 0.000000136 -0.000000453 -0.000001484 25 6 -0.000000307 0.000000263 0.000005499 26 6 0.000000295 -0.000001369 -0.000001751 27 6 -0.000000184 0.000001251 -0.000001002 28 6 0.000000169 -0.000000612 -0.000001521 29 6 -0.000000333 0.000002024 -0.000000790 30 6 -0.000000147 0.000001098 -0.000001054 31 6 -0.000000305 0.000001875 -0.000000822 32 1 0.000000327 -0.000001398 -0.000002082 33 1 0.000000217 -0.000001528 0.000001498 34 1 0.000000413 -0.000002580 0.000001033 35 1 -0.000000276 0.000002118 -0.000002506 36 1 -0.000000171 0.000001612 -0.000002861 37 1 0.000000034 0.000000736 -0.000004191 38 1 -0.000000361 0.000001587 0.000001924 39 1 -0.000000569 0.000003020 0.000000849 40 1 0.000000283 -0.000001502 -0.000000390 41 1 -0.000000684 0.000003664 0.000000910 42 1 0.000000410 -0.000003120 0.000003759 43 1 0.000000776 -0.000003918 -0.000002277 44 1 -0.000000462 0.000001213 0.000006413 45 1 0.000000571 -0.000002681 -0.000002127 46 1 -0.000000313 0.000001957 -0.000000806 47 1 0.000000304 -0.000001326 -0.000001732 48 1 -0.000000576 0.000003342 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000053 RMS 0.000000009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00184 0.00239 0.00285 0.00453 Eigenvalues --- 0.00576 0.00952 0.01059 0.01456 0.01468 Eigenvalues --- 0.01556 0.01657 0.01753 0.01757 0.01796 Eigenvalues --- 0.01865 0.01962 0.02218 0.02233 0.02309 Eigenvalues --- 0.02349 0.02386 0.02448 0.02469 0.02496 Eigenvalues --- 0.02670 0.02725 0.02841 0.02855 0.03435 Eigenvalues --- 0.03724 0.03772 0.03829 0.04164 0.04368 Eigenvalues --- 0.04484 0.04558 0.04778 0.04870 0.05187 Eigenvalues --- 0.05332 0.05884 0.05971 0.06692 0.07392 Eigenvalues --- 0.07692 0.08132 0.08150 0.08263 0.09642 Eigenvalues --- 0.09917 0.10599 0.11153 0.11209 0.11625 Eigenvalues --- 0.11698 0.11905 0.12006 0.12198 0.12366 Eigenvalues --- 0.12708 0.13619 0.14704 0.14983 0.15380 Eigenvalues --- 0.16339 0.17392 0.17528 0.17668 0.18083 Eigenvalues --- 0.18410 0.18618 0.19032 0.19116 0.19354 Eigenvalues --- 0.19718 0.20347 0.20695 0.20906 0.21306 Eigenvalues --- 0.22779 0.23376 0.23577 0.23768 0.25510 Eigenvalues --- 0.26482 0.27050 0.27540 0.27946 0.29809 Eigenvalues --- 0.30056 0.30646 0.31376 0.31739 0.32844 Eigenvalues --- 0.34305 0.34899 0.35033 0.35116 0.35296 Eigenvalues --- 0.35355 0.35714 0.36232 0.36888 0.36950 Eigenvalues --- 0.37162 0.37302 0.37485 0.37509 0.37699 Eigenvalues --- 0.37852 0.37927 0.38208 0.38353 0.38688 Eigenvalues --- 0.39649 0.40882 0.41829 0.43403 0.43533 Eigenvalues --- 0.44275 0.44613 0.45564 0.46144 0.47557 Eigenvalues --- 0.47923 0.48297 0.48472 0.48512 0.50155 Eigenvalues --- 0.50535 0.51753 0.53008 0.54333 0.55062 Eigenvalues --- 0.58507 0.62677 1.26424 Angle between quadratic step and forces= 82.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023079 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30158 0.00000 0.00000 0.00000 0.00000 3.30158 R2 3.23268 -0.00000 0.00000 0.00000 0.00000 3.23269 R3 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R4 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R5 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R6 1.84542 0.00000 0.00000 0.00000 0.00000 1.84542 R7 2.55024 0.00000 0.00000 0.00000 0.00000 2.55024 R8 2.73646 0.00000 0.00000 0.00000 0.00000 2.73646 R9 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R10 2.45345 0.00000 0.00000 0.00000 0.00000 2.45345 R11 2.60108 -0.00000 0.00000 -0.00000 -0.00000 2.60107 R12 2.49970 0.00000 0.00000 0.00000 0.00000 2.49970 R13 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R14 2.55593 -0.00000 0.00000 -0.00000 -0.00000 2.55593 R15 2.19706 0.00000 0.00000 -0.00000 -0.00000 2.19706 R16 2.94784 0.00000 0.00000 -0.00000 -0.00000 2.94784 R17 2.92113 -0.00000 0.00000 0.00000 0.00000 2.92113 R18 2.89773 0.00000 0.00000 -0.00000 -0.00000 2.89773 R19 2.89050 -0.00000 0.00000 0.00000 0.00000 2.89050 R20 2.84336 0.00000 0.00000 -0.00000 -0.00000 2.84336 R21 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R22 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R23 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R24 2.63644 0.00000 0.00000 -0.00000 -0.00000 2.63644 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63854 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R28 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R29 2.61653 -0.00000 0.00000 0.00000 0.00000 2.61653 R30 2.62889 0.00000 0.00000 -0.00000 -0.00000 2.62889 R31 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59446 -0.00000 0.00000 -0.00000 -0.00000 2.59446 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62018 -0.00000 0.00000 0.00000 0.00000 2.62018 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65097 -0.00000 0.00000 -0.00000 -0.00000 2.65097 R41 2.65001 -0.00000 0.00000 -0.00000 -0.00000 2.65001 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61614 -0.00000 0.00000 0.00000 0.00000 2.61614 R44 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R48 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R51 2.69924 -0.00000 0.00000 0.00000 0.00000 2.69924 A1 1.56367 -0.00000 0.00000 0.00000 0.00000 1.56367 A2 1.86943 -0.00000 0.00000 -0.00000 -0.00000 1.86943 A3 2.09764 0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91091 -0.00000 0.00000 -0.00000 -0.00000 1.91091 A5 2.27390 0.00000 0.00000 0.00000 0.00000 2.27390 A6 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A7 1.79346 -0.00000 0.00000 -0.00000 -0.00000 1.79346 A8 1.79140 0.00000 0.00000 0.00000 0.00000 1.79140 A9 1.87372 -0.00000 0.00000 0.00000 0.00000 1.87372 A10 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92484 -0.00000 0.00000 0.00000 0.00000 1.92484 A15 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A16 1.96953 0.00000 0.00000 -0.00000 -0.00000 1.96953 A17 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A18 1.92021 0.00000 0.00000 -0.00000 -0.00000 1.92021 A19 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A20 1.87297 -0.00000 0.00000 0.00000 0.00000 1.87297 A21 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A22 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A23 1.87761 0.00000 0.00000 0.00000 0.00000 1.87761 A24 1.89599 0.00000 0.00000 -0.00000 -0.00000 1.89599 A25 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A26 1.90590 -0.00000 0.00000 -0.00000 -0.00000 1.90590 A27 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A28 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A29 2.02987 -0.00000 0.00000 -0.00000 -0.00000 2.02987 A30 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A31 1.93069 -0.00000 0.00000 0.00000 0.00000 1.93069 A32 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92010 A33 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A34 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A35 1.89124 0.00000 0.00000 -0.00000 -0.00000 1.89124 A36 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A37 2.10920 -0.00000 0.00000 0.00000 0.00000 2.10920 A38 2.19114 0.00000 0.00000 -0.00000 -0.00000 2.19113 A39 2.08242 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A41 2.15797 0.00000 0.00000 -0.00000 -0.00000 2.15797 A42 2.13395 -0.00000 0.00000 0.00000 0.00000 2.13395 A43 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 A44 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A45 2.00058 0.00000 0.00000 0.00000 0.00000 2.00058 A46 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A49 2.11059 -0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12158 -0.00000 0.00000 -0.00000 -0.00000 2.12158 A53 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A54 1.92691 -0.00000 0.00000 -0.00000 -0.00000 1.92691 A55 2.14393 -0.00000 0.00000 0.00000 0.00000 2.14393 A56 2.21232 0.00000 0.00000 -0.00000 -0.00000 2.21232 A57 1.92221 0.00000 0.00000 -0.00000 -0.00000 1.92221 A58 2.10668 -0.00000 0.00000 0.00001 0.00001 2.10669 A59 2.25429 -0.00000 0.00000 -0.00000 -0.00000 2.25429 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12933 -0.00000 0.00000 -0.00000 -0.00000 2.12933 A63 2.12527 0.00000 0.00000 -0.00000 -0.00000 2.12526 A64 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A65 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A66 2.00205 0.00000 0.00000 0.00000 0.00000 2.00205 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A69 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07200 -0.00000 0.00000 0.00001 0.00001 2.07200 A72 2.11017 0.00000 0.00000 -0.00000 -0.00000 2.11017 A73 2.07342 -0.00000 0.00000 0.00000 0.00000 2.07342 A74 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A75 2.09102 -0.00000 0.00000 -0.00000 -0.00000 2.09102 A76 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A77 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A78 2.09025 -0.00000 0.00000 -0.00000 -0.00000 2.09025 A79 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A80 2.09280 0.00000 0.00000 -0.00000 -0.00000 2.09280 A81 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A82 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A83 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09592 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D1 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D3 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00410 D4 3.13639 -0.00000 0.00000 -0.00004 -0.00004 3.13635 D5 -2.80974 -0.00000 0.00000 -0.00000 -0.00000 -2.80975 D6 -0.72974 0.00000 0.00000 -0.00000 -0.00000 -0.72974 D7 1.39174 -0.00000 0.00000 -0.00000 -0.00000 1.39173 D8 3.10488 -0.00000 0.00000 -0.00000 -0.00000 3.10488 D9 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D10 -0.98547 0.00000 0.00000 -0.00000 -0.00000 -0.98547 D11 1.10061 0.00000 0.00000 -0.00000 -0.00000 1.10061 D12 -3.12292 0.00000 0.00000 -0.00000 -0.00000 -3.12292 D13 2.11047 0.00000 0.00000 -0.00000 -0.00000 2.11047 D14 -2.08664 -0.00000 0.00000 -0.00000 -0.00000 -2.08664 D15 -0.02698 0.00000 0.00000 -0.00000 -0.00000 -0.02699 D16 -0.00542 0.00000 0.00000 -0.00000 -0.00000 -0.00542 D17 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D18 -3.10515 0.00000 0.00000 0.00000 0.00000 -3.10515 D19 0.04386 0.00000 0.00000 0.00000 0.00000 0.04386 D20 -0.00734 -0.00000 0.00000 0.00001 0.00001 -0.00733 D21 -3.12281 0.00000 0.00000 0.00001 0.00001 -3.12280 D22 0.00414 0.00000 0.00000 -0.00001 -0.00001 0.00413 D23 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13565 D24 0.00508 0.00000 0.00000 -0.00000 -0.00000 0.00507 D25 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D26 0.00789 -0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92268 0.00000 0.00000 -0.00000 -0.00000 -0.92268 D31 1.24537 0.00000 0.00000 -0.00001 -0.00001 1.24536 D32 -2.98938 0.00000 0.00000 -0.00000 -0.00000 -2.98938 D33 -2.99324 0.00000 0.00000 -0.00000 -0.00000 -2.99324 D34 -0.82519 0.00000 0.00000 -0.00001 -0.00001 -0.82520 D35 1.22325 0.00000 0.00000 -0.00000 -0.00000 1.22324 D36 1.17386 0.00000 0.00000 -0.00000 -0.00000 1.17386 D37 -2.94128 0.00000 0.00000 -0.00001 -0.00001 -2.94129 D38 -0.89284 0.00000 0.00000 -0.00000 -0.00000 -0.89284 D39 1.16710 0.00000 0.00000 0.00000 0.00000 1.16710 D40 -0.91740 0.00000 0.00000 0.00000 0.00000 -0.91740 D41 -3.01838 -0.00000 0.00000 0.00000 0.00000 -3.01837 D42 -3.06478 0.00000 0.00000 0.00000 0.00000 -3.06478 D43 1.13390 0.00000 0.00000 0.00000 0.00000 1.13390 D44 -0.96708 -0.00000 0.00000 0.00000 0.00000 -0.96707 D45 -0.95852 0.00000 0.00000 0.00000 0.00000 -0.95852 D46 -3.04303 0.00000 0.00000 0.00000 0.00000 -3.04302 D47 1.13918 -0.00000 0.00000 0.00000 0.00000 1.13919 D48 -3.09458 0.00000 0.00000 0.00000 0.00000 -3.09457 D49 0.05133 0.00000 0.00000 0.00001 0.00001 0.05134 D50 1.12799 0.00000 0.00000 0.00000 0.00000 1.12799 D51 -2.00929 0.00000 0.00000 0.00001 0.00001 -2.00928 D52 -0.98490 0.00000 0.00000 0.00000 0.00000 -0.98490 D53 2.16100 -0.00000 0.00000 0.00001 0.00001 2.16101 D54 1.12658 0.00000 0.00000 -0.00000 -0.00000 1.12658 D55 -0.97591 0.00000 0.00000 -0.00000 -0.00000 -0.97591 D56 -3.06481 0.00000 0.00000 -0.00000 -0.00000 -3.06482 D57 -1.06910 -0.00000 0.00000 -0.00000 -0.00000 -1.06910 D58 3.11159 -0.00000 0.00000 -0.00000 -0.00000 3.11159 D59 1.02269 -0.00000 0.00000 -0.00000 -0.00000 1.02268 D60 -3.11738 0.00000 0.00000 -0.00000 -0.00000 -3.11738 D61 1.06331 0.00000 0.00000 -0.00000 -0.00000 1.06331 D62 -1.02559 0.00000 0.00000 -0.00000 -0.00000 -1.02559 D63 1.92298 0.00000 0.00000 0.00002 0.00002 1.92299 D64 -1.24650 0.00000 0.00000 0.00001 0.00001 -1.24649 D65 -2.18048 0.00000 0.00000 0.00001 0.00001 -2.18047 D66 0.93323 0.00000 0.00000 0.00001 0.00001 0.93323 D67 -0.11506 0.00000 0.00000 0.00001 0.00001 -0.11504 D68 2.99865 0.00000 0.00000 0.00001 0.00001 2.99866 D69 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00140 D70 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D71 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D72 -0.00469 -0.00000 0.00000 -0.00000 -0.00000 -0.00469 D73 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14137 D74 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00813 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D77 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D78 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D81 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D84 -0.00778 -0.00000 0.00000 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0.00783 D103 0.00260 0.00000 0.00000 0.00002 0.00002 0.00263 D104 -3.13426 0.00000 0.00000 0.00005 0.00005 -3.13420 D105 3.13915 -0.00000 0.00000 -0.00002 -0.00002 3.13913 D106 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D107 -0.00201 -0.00000 0.00000 -0.00002 -0.00002 -0.00203 D108 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 D109 -0.00142 0.00000 0.00000 -0.00001 -0.00001 -0.00143 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13552 0.00000 0.00000 -0.00004 -0.00004 3.13548 D112 -0.00381 -0.00000 0.00000 -0.00003 -0.00003 -0.00384 D113 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D114 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14043 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D118 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D119 3.13895 0.00000 0.00000 -0.00002 -0.00002 3.13893 D120 -0.00186 -0.00000 0.00000 -0.00001 -0.00001 -0.00187 D121 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001536 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-7.906830D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7471 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7107 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3504 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3392 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4043 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3495 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3409 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2983 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3764 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3235 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3525 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1626 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5046 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0944 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4028 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4023 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4284 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5917 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1107 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1858 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4873 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2851 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0557 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7576 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6399 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3565 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1421 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6782 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9831 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3477 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2852 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2445 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8459 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3042 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.02 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9008 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3132 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.3991 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4804 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5793 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6324 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4857 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1998 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0118 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.685 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3027 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2919 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6205 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0137 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8402 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6608 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.36 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5918 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8485 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5427 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3142 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0435 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6423 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2664 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8196 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9123 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6247 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0058 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3694 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3789 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9277 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6934 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4074 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5577 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0348 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.404 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.838 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7565 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1344 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7043 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1613 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5439 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4544 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0017 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7686 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4705 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7609 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7091 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6357 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6546 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8624 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4201 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.717 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9037 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7983 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2979 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8064 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2645 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.929 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7625 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3291 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9084 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.904 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0084 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0876 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9911 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9903 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.386 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9672 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2352 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6993 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.9866 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8109 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.7405 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.8964 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0131 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4631 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0604 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9302 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9208 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.5557 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.5463 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3103 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8857 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9117 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.5129 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4202 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9232 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2367 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6598 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2908 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9882 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4523 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.993 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4703 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.815 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8657 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.354 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2789 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5001 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.2804 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0867 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2569 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5234 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1562 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8701 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5631 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9401 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5991 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9677 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4093 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9192 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3524 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2705 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.306 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.9414 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6291 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1235 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4306 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.8168 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5483 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9157 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.601 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2552 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2808 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5955 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6128 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9232 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7621 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1792 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.4187 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.9316 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.4704 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5914 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.8106 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0804 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9688 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6822 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2685 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9875 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4661 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2189 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3025 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8302 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1715 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1216 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8767 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0299 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9573 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4818 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4457 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0574 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.87 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9449 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0176 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.3514 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.6742 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.7654 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.2089 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9954 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0874 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0029 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9143 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9524 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1311 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.119 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7975 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.824 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4488 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1505 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5767 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8588 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0484 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1163 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9765 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.082 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9516 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6498 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2199 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0141 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9336 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.92 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0278 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0229 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9775 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8472 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1074 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0566 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9889 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9954 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330253D+01 0.839421D+01 0.280001D+02 x -0.212324D+01 -0.539674D+01 -0.180016D+02 y -0.129665D+01 -0.329576D+01 -0.109935D+02 z 0.217193D+01 0.552049D+01 0.184144D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.365968D+03 0.542309D+02 0.603400D+02 aniso 0.272816D+03 0.404272D+02 0.449813D+02 xx 0.495223D+03 0.733844D+02 0.816512D+02 yx 0.467364D+02 0.692562D+01 0.770579D+01 yy 0.232630D+03 0.344722D+02 0.383555D+02 zx -0.396383D+02 -0.587379D+01 -0.653547D+01 zy -0.616665D+02 -0.913803D+01 -0.101674D+02 zz 0.370053D+03 0.548361D+02 0.610134D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.67366515 -1.22892496 3.54189366 9 -2.62715961 0.38625488 7.31936919 9 -11.36135640 -0.93012080 7.52692853 8 -2.82878833 -0.19104309 -0.72121474 7 -2.71917970 4.64124938 1.98753497 7 2.77428935 -2.02539579 -0.83550180 7 -3.84211587 4.93277867 -0.28353038 7 -5.15301618 7.95666619 2.41096428 7 9.96549319 -2.13495073 -13.28382322 6 -2.30801511 -0.01414117 1.87495422 6 -0.48832143 -2.22986904 2.55982157 6 -1.01220428 2.54655820 2.41967295 6 -4.74351654 -0.25766837 3.42604717 6 -1.55187879 -4.76908530 1.67878989 6 2.13555776 -1.86269892 1.52775268 6 -4.80009431 -0.04800457 6.05352936 6 -7.05474742 -0.71956209 2.23997638 6 5.32208907 -1.63765580 -1.18758916 6 -6.98430447 -0.26240971 7.47812130 6 -9.30109010 -0.95203500 3.58570419 6 -3.52594550 6.45023238 3.56787754 6 6.65609003 -1.17488698 0.98899003 6 -9.22194603 -0.71513816 6.19230101 6 6.35712939 -1.74327884 -3.76249980 6 -5.28802740 6.94108760 0.06935090 6 8.95508890 -1.50535583 -4.23330199 6 4.71598264 -2.08973019 -5.81412637 6 9.89112269 -1.60340146 -6.67428908 6 5.63038785 -2.19224836 -8.26494698 6 8.22919835 -1.94792761 -8.70954444 6 9.18622797 -2.05121568 -11.23131247 1 -0.34183363 -2.24437430 4.62263127 1 0.60698322 2.74942435 1.15326397 1 -0.36458597 2.66426506 4.37138368 1 -1.67268374 -4.81849456 -0.37876308 1 -3.43615640 -5.08077035 2.46524889 1 -0.32276600 -6.30615682 2.30576140 1 -3.45950984 1.45678087 -1.26198561 1 -7.06101223 -0.91260939 0.20032226 1 -6.93291378 -0.08137420 9.51685190 1 -11.08370977 -1.31207328 2.64243170 1 -2.88087957 6.60137646 5.50066134 1 8.65158374 -0.81121739 1.22588208 1 -6.46600807 7.68951216 -1.42355203 1 10.27178990 -1.24847154 -2.68295863 1 2.70809066 -2.27443797 -5.45154227 1 11.90360010 -1.41883730 -7.01720165 1 4.34463570 -2.45890702 -9.83927614 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330253D+01 0.839421D+01 0.280001D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.330253D+01 0.839421D+01 0.280001D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.365968D+03 0.542309D+02 0.603400D+02 aniso 0.272816D+03 0.404272D+02 0.449813D+02 xx 0.400527D+03 0.593520D+02 0.660380D+02 yx -0.249767D+01 -0.370117D+00 -0.411811D+00 yy 0.207812D+03 0.307946D+02 0.342636D+02 zx -0.592649D+02 -0.878216D+01 -0.977147D+01 zy 0.234305D+02 0.347205D+01 0.386317D+01 zz 0.489566D+03 0.725462D+02 0.807185D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7505294501,-1.70 23430887,2.5673552711\F,-3.5648599257,-1.1236358698,1.7337117388\F,-6. 9988563821,-1.0947623372,-1.4390558902\O,-0.8629082148,0.2860982927,-1 .2530821705\N,-2.1303180472,2.0338151205,0.7308893228\N,1.5494813256,- 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IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 3 hours 49 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 57 minutes 28.2 seconds. File lengths (MBytes): RWF= 1794 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 25 06:01:13 2023.